952	486	856	0:SP3_SP3_SP3	S	C[3]	N[6]	4:3:1:1:	4:4:4:1:	4:4:4:	C[3]-4:N[6]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	C[6]-4:C[6]-4:S-4:	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[3]OO)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[3]OO){1|N<3>,2|H<1>,3|C<3>}	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1
952	486	863	0:SP3_SP2_SP3	S	C[3,3]	O	4:3:1:1:	4:4:4:4:	4:	C[3,3]-4:C[6a]-3:O-1:O-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	S-4:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	O(SC[3,3]C[6a]O)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	O(SC[3,3]C[6a]O)	108.3435	0.098	2	108.3435	0.010	2	108.3509	0.164	20	108.3509	0.164	20	108.3509	0.164	20	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,3]	O	4:3:1:1:	4:4:4:4:	4:	C[3,3]-4:C[6a]-3:O-1:O-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	S-4:	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)2	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	O(SC[3,3]C[6a]O)	S(C[3,3]C[3,3]C[3]2)(C[6a]C[6a]2)(O)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>}	O(SC[3,3]C[6a]O)	108.3518	0.428	18	108.3518	0.183	18	108.3509	0.164	20	108.3509	0.164	20	108.3509	0.164	20	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,4]	O	4:3:1:1:	4:4:4:4:	4:	C[3,4]-4:C[6a]-3:O-1:O-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	S-4:	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)	O(SC[3,4]C[6a]O)	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>}	O(SC[3,4]C[6a]O)	108.3070	0.347	4	108.3070	0.120	4	108.3070	0.120	4	108.3070	0.120	4	108.3070	0.120	4	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(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]C[5]O)(SC[6a]OO)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(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]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	O(SC[3,5]C[6a]O)	106.9330	0.492	4	106.9330	0.242	4	107.7770	1.601	8	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5,6]C[3,6]C[5])(C[6a]C[6a]2)(O)2	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){4|C<4>,6|H<1>}	O(SC[3,5]C[6a]O)	108.6210	1.263	4	108.6210	1.595	4	107.7770	1.601	8	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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){4|H<1>}	O(SC[3,5]C[6a]O)	106.7223	1.372	4	106.7223	1.883	4	107.3677	1.446	16	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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>}	O(SC[3,5]C[6a]O)	106.9950	0.662	2	106.9950	0.438	2	107.3677	1.446	16	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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>}	O(SC[3,5]C[6a]O)	107.0740	0.290	2	107.0740	0.084	2	107.3677	1.446	16	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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){4|H<1>}	O(SC[3,5]C[6a]O)	108.4195	0.489	2	108.4195	0.239	2	107.3677	1.446	16	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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){4|H<1>}	O(SC[3,5]C[6a]O)	107.3835	1.626	4	107.3835	2.644	4	107.3677	1.446	16	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:3:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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>}	O(SC[3,5]C[6a]O)	108.2415	1.223	2	108.2415	1.495	2	107.3677	1.446	16	107.5041	1.469	24	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:4:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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>}	O(SC[3,5]C[6a]O)	107.6958	1.777	4	107.6958	3.157	4	107.7708	1.965	6	107.7708	1.965	6	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,5]	O	4:3:1:1:	4:4:4:4:	4:	C[3,5]-4:C[6a]-3:O-1:O-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	S-4:	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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)	O(SC[3,5]C[6a]O)	S(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)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>}	O(SC[3,5]C[6a]O)	107.9210	0.535	2	107.9210	0.286	2	107.7708	1.965	6	107.7708	1.965	6	107.5575	1.516	30	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,6]	O	4:3:1:1:	4:4:3:4:	4:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	S-4:	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	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)	O(SC[3,6]C[6a]O)	S(C[3,6]C[3,6,6]C[3,6]C[6])(C[6a]C[6a]2)(O)2	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>}	O(SC[3,6]C[6a]O)	107.5740	0.655	2	107.5740	0.429	2	107.5740	0.429	2	106.8702	1.290	4	106.8702	1.290	4	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3,6]	O	4:3:1:1:	4:4:3:4:	4:	C[3,6]-4:C[6a]-3:O-1:O-1:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	S-4:	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)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)	O(SC[3,6]C[6a]O)	S(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)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>}	O(SC[3,6]C[6a]O)	106.1665	1.208	2	106.1665	1.460	2	106.1665	1.460	2	106.8702	1.290	4	106.8702	1.290	4	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	3:3:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-3:C[3]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	108.1865	0.635	6	108.1865	0.403	6	108.1865	0.403	6	108.1865	0.403	6	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	107.6860	0.198	2	107.6860	0.039	2	107.3395	5.483	8	107.3395	5.483	8	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	107.4070	0.567	2	107.4070	0.322	2	107.3395	5.483	8	107.3395	5.483	8	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	107.1325	3.540	4	107.1325	12.533	4	107.3395	5.483	8	107.3395	5.483	8	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:3:4:3:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-3:S-4:C-3:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	O(SC[6a]C[3]O)	107.3940	1.574	2	107.3940	2.478	2	107.3940	2.478	2	107.3940	2.478	2	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	O(SC[6a]C[3]O)	108.3290	1.603	6	108.3290	2.571	6	108.0493	1.419	12	108.0493	1.419	12	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	108.2845	0.050	2	108.2845	0.003	2	108.0493	1.419	12	108.0493	1.419	12	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	O(SC[6a]C[3]O)	107.5122	0.584	4	107.5122	0.341	4	108.0493	1.419	12	108.0493	1.419	12	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-2:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	O(SC[6a]C[3]O)	106.4285	0.410	4	106.4285	0.169	4	106.1425	0.728	8	106.1425	0.728	8	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-2:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	O(SC[6a]C[3]O)	106.4850	1.362	2	106.4850	1.855	2	106.1425	0.728	8	106.1425	0.728	8	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-2:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	O(SC[6a]C[3]O)	105.2280	0.709	2	105.2280	0.502	2	106.1425	0.728	8	106.1425	0.728	8	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-3:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	O(SC[6a]C[3]O)	108.3755	0.406	4	108.3755	0.165	4	108.3755	0.165	4	108.3755	0.165	4	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:C-4:	S-4:	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	O(SC[6a]C[3]O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	O(SC[6a]C[3]O)	108.4205	0.346	2	108.4205	0.120	2	108.4205	0.120	2	108.4205	0.120	2	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	3:4:4:2:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-3:S-4:S-4:N[3]-2:	S-4:	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3])	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3])(SC[6a]OO)2(N[3]C[3]){2|C<3>}	O(SC[6a]C[3]O)	106.0293	1.972	4	106.0293	3.889	4	106.0293	3.889	4	106.0293	3.889	4	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:N[3]-3:S-4:H-1:	S-4:	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H){2|C<3>}	O(SC[6a]C[3]O)	108.6805	2.867	2	108.6805	8.222	2	107.9950	4.132	4	107.9950	4.132	4	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:N[3]-3:S-4:H-1:	S-4:	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	107.3095	1.515	2	107.3095	2.296	2	107.9950	4.132	4	107.9950	4.132	4	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	4:4:2:3:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3]-4:S-4:O[3]-2:S-3:	S-4:	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	O(SC[6a]C[3]O)	S(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)2	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	O(SC[6a]C[3]O)	107.0540	3.544	2	107.0540	12.560	2	107.0540	12.560	2	107.0540	12.560	2	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	S-4:	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	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)	O(SC[6a]C[3]O)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	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>}	O(SC[6a]C[3]O)	108.4170	1.424	2	108.4170	2.028	2	108.4170	2.028	2	108.1617	1.656	6	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3,6]-4:C[3]-4:S-4:H-1:	S-4:	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	O(SC[6a]C[3]O)	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	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>}	O(SC[6a]C[3]O)	108.5860	2.022	2	108.5860	4.090	2	108.5860	4.090	2	108.1617	1.656	6	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:3:1:1:	4:4:4:1:	4:	C[3]-4:N[6]-3:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	S-4:	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	O(SC[3]N[6]O)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	O(SC[3]N[6]O)	107.4820	0.865	2	107.4820	0.749	2	107.4820	0.749	2	108.1617	1.656	6	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:4:1:1:	4:2:4:3:	4:	C[3]-4:C[3]-4:O-1:O-1:	C[3]-4:O[3]-2:S-4:C-3:	S-4:	S(C[3]C[3]O[3]C)2(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	O(SC[3]2O)	S(C[3]C[3]O[3]C)2(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	O(SC[3]2O)	107.8260	0.191	4	107.8260	0.037	4	107.8260	0.037	4	107.8260	0.037	4	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3]	O	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C-4:O-1:O-1:	C[3]-4:C[3]-4:S-4:H-1:	S-4:	S(C[3]C[3]2H)(CH3)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	O(SC[3]CO)	S(C[3]C[3]2H)(CH3)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	O(SC[3]CO)	108.2365	2.432	2	108.2365	5.913	2	108.2365	5.913	2	108.2365	5.913	2	107.5883	2.460	64	107.7173	1.801	124
952	486	863	0:SP3_SP2_SP3	S	C[3x3]	O	4:3:1:1:	4:4:4:4:	4:	C[3x3]-4:C[6a]-3:O-1:O-1:	C[3x3]-4:C[3x3]-4:C[3x3]-4:S-4:	S-4:	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	O(SC[3x3]C[6a]O)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)(O)2	C[3x3](C[3x3]C[3x3]2Si)3(SC[6a]OO)	O(SC[3x3]C[6a]O)	108.4205	0.282	2	108.4205	0.080	2	108.4205	0.080	2	108.4205	0.080	2	108.4205	0.080	2	107.7173	1.801	124
952	490	490	0:SP3_SP3_SP3	S	C	C	2:4:4:1:	4:1:1:1:	4:1:1:1:	N-2:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	C(SCNO)(H)3	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	C(SCNO)(H)3	105.5570	0.000	1	105.5570	0.000	1	105.5570	0.000	1	105.5570	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	2:4:4:4:	4:1:1:1:	4:1:1:1:	O-2:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	C(SCCO)(H)3	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	C(SCCO)(H)3	108.7283	0.899	3	108.7283	0.808	3	108.7283	0.808	3	108.7283	0.808	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	2:4:4:4:	4:4:4:4:	4:1:1:1:	O-2:C-4:C-4:C-4:	S-4:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S(OC[6])(CC3)(CH3)2	C(SCCO)(CH3)3	C(SCCO)(H)3	S(OC[6])(CC3)(CH3)2	C(SCCO)(CH3)3	C(SCCO)(H)3	112.0685	1.592	6	112.0685	2.534	6	112.0685	2.534	6	112.0685	2.534	6	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	3:4:4:1:	4:1:1:1:	4:1:1:1:	C-3:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	C(SCCO)(H)3	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	C(SCCO)(H)3	104.3100	1.601	4	104.3100	2.564	4	104.3100	2.564	4	104.3100	2.564	4	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	3:4:4:3:	4:1:1:1:	4:1:1:1:	C-3:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	C(SC3)(H)3	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	C(SC3)(H)3	107.0940	0.000	1	107.0940	0.000	1	107.0940	0.000	1	108.8105	5.893	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	3:4:4:3:	4:1:1:1:	4:1:1:1:	C[5]-3:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	C(SC[5]CC)(H)3	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	C(SC[5]CC)(H)3	110.5270	0.000	1	110.5270	0.000	1	110.5270	0.000	1	108.8105	5.893	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	C-3:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CC[5]I)(CH3)3	C(SC3)(H)3	C(SC3)(H)3	S(CC[5]I)(CH3)3	C(SC3)(H)3	C(SC3)(H)3	108.0130	5.805	3	108.0130	33.697	3	108.0130	33.697	3	109.1148	12.612	9	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	C[5]-3:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(C[5]C[5]2)(CH3)3	C(SC[5]CC)(H)3	C(SC[5]CC)(H)3	S(C[5]C[5]2)(CH3)3	C(SC[5]CC)(H)3	C(SC[5]CC)(H)3	110.8430	1.317	3	110.8430	1.735	3	110.8430	1.735	3	109.1148	12.612	9	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	3:4:4:4:	4:1:1:1:	4:1:1:1:	N[6,6]-3:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	C(SN[6,6]CC)(H)3	C(SN[6,6]CC)(H)3	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	C(SN[6,6]CC)(H)3	C(SN[6,6]CC)(H)3	108.4883	2.851	3	108.4883	8.128	3	108.4883	8.128	3	109.1148	12.612	9	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	2:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	O-2:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CHHO)(CH3)(O)2	C(OC[5a])(SCOO)(H)2	C(SCOO)(H)3	S(CHHO)(CH3)(O)2	C(OC[5a])(SCOO)(H)2	C(SCOO)(H)3	103.8670	0.000	1	103.8670	0.000	1	103.8670	0.000	1	103.8670	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:1:1:	3:4:1:1:	C-4:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:S-4:H-1:H-1:	S(CC[5a]HH)2(O)2	C(C[5a]C[5a]2)(SCOO)(H)2	C(C[5a]C[5a]2)(SCOO)(H)2	S(CC[5a]HH)2(O)2	C(C[5a]C[5a]2)(SCOO)(H)2	C(C[5a]C[5a]2)(SCOO)(H)2	105.4330	0.000	1	105.4330	0.000	1	105.4330	0.000	1	104.8866	0.905	8	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:1:1:	3:4:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:S-4:H-1:H-1:	S(CC[6a]HH)2(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(C[6a]C[6a]2)(SCOO)(H)2	S(CC[6a]HH)2(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(C[6a]C[6a]2)(SCOO)(H)2	104.8086	1.000	7	104.8086	0.999	7	104.8086	0.999	7	104.8866	0.905	8	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-3:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCHH)(CH3)(O)2	C(CC[6a]C)(SCOO)(H)2	C(SCOO)(H)3	S(CCHH)(CH3)(O)2	C(CC[6a]C)(SCOO)(H)2	C(SCOO)(H)3	105.1910	0.000	1	105.1910	0.000	1	105.1910	0.000	1	105.1910	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:1:1:	4:2:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:O-2:H-1:H-1:	S(CC[6a]HH)(CHHO)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(SCOO)(OH)(H)2	S(CC[6a]HH)(CHHO)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(SCOO)(OH)(H)2	105.5020	0.000	1	105.5020	0.000	1	105.5020	0.000	1	105.5020	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:1:1:	4:3:1:1:	C-4:C-4:O-1:O-1:	C-3:S-4:H-1:H-1:	S-4:C-3:H-1:H-1:	S(CCHH)2(O)2	C(CC[6a]O)(SCOO)(H)2	C(SCOO)(CCH)(H)2	S(CCHH)2(O)2	C(CC[6a]O)(SCOO)(H)2	C(SCOO)(CCH)(H)2	104.0320	0.000	1	104.0320	0.000	1	104.0320	0.000	1	104.0320	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C-4:S-4:H-1:H-1:	S(CC[6a]HH)(CCHH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(CSiHH)(SCOO)(H)2	S(CC[6a]HH)(CCHH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(CSiHH)(SCOO)(H)2	106.5150	0.969	2	106.5150	0.938	2	106.5150	0.938	2	106.5150	0.938	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:3:1:	3:4:3:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:S-4:C-3:H-1:	S(CC[6a]CH)2(O)2	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	S(CC[6a]CH)2(O)2	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	103.6575	0.463	2	103.6575	0.215	2	103.6575	0.215	2	103.6575	0.215	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:3:1:	4:4:3:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	S-4:C-4:C-3:H-1:	S(CC[6a]CH)(CCCH)(O)2	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(SCOO)(CH3)(COO)(H)	S(CC[6a]CH)(CCCH)(O)2	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(SCOO)(CH3)(COO)(H)	105.8270	0.000	1	105.8270	0.000	1	105.8270	0.000	1	105.8270	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:C-4:S-4:F-1:	S-4:H-1:H-1:H-1:	S(CC[6a]CF)(CH3)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C(SCOO)(H)3	S(CC[6a]CF)(CH3)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	C(SCOO)(H)3	106.0930	0.000	1	106.0930	0.000	1	106.0930	0.000	1	105.2660	0.858	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:C[6]-4:S-4:H-1:	S-4:H-1:H-1:H-1:	S(CC[6a]C[6]H)(CH3)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	C(SCOO)(H)3	S(CC[6a]C[6]H)(CH3)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	C(SCOO)(H)3	105.4400	0.000	1	105.4400	0.000	1	105.4400	0.000	1	105.2660	0.858	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:H-1:H-1:H-1:	S(CC[6a]CH)(CH3)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(SCOO)(H)3	S(CC[6a]CH)(CH3)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(SCOO)(H)3	104.2650	0.000	1	104.2650	0.000	1	104.2650	0.000	1	105.2660	0.858	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:S-4:H-1:H-1:	S(CC[6a]CH)(CHHS)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(SCOO)2(H)2	S(CC[6a]CH)(CHHS)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	C(SCOO)2(H)2	104.3045	2.149	4	104.3045	4.620	4	104.3045	4.620	4	104.3045	4.620	4	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	3:4:4:4:	3:4:4:4:	C-4:C-4:O-1:O-1:	C-3:S-4:C-4:C-4:	C-3:S-4:C-4:C-4:	S(CC3)2(O)2	C(CC[6a]N)(SCOO)(CH3)2	C(CC[6a]N)(SCOO)(CH3)2	S(CC3)2(O)2	C(CC[6a]N)(SCOO)(CH3)2	C(CC[6a]N)(SCOO)(CH3)2	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	108.2740	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)2(O)2	C(SCOO)(H)3	C(SCOO)(H)3	S(CH3)2(O)2	C(SCOO)(H)3	C(SCOO)(H)3	104.9730	0.382	3	104.9730	0.146	3	104.9730	0.146	3	104.9730	0.146	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:F-1:H-1:H-1:	S(CCHH)(CFHH)(O)2	C(CCHH)(SCOO)(H)2	C(SCOO)(F)(H)2	S(CCHH)(CFHH)(O)2	C(CCHH)(SCOO)(H)2	C(SCOO)(F)(H)2	104.8300	0.000	1	104.8300	0.000	1	104.8300	0.000	1	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCHH)(CH3)(O)2	C(CC[6a]CC)(SCOO)(H)2	C(SCOO)(H)3	S(CCHH)(CH3)(O)2	C(CC[6a]CC)(SCOO)(H)2	C(SCOO)(H)3	105.4180	2.929	2	105.4180	8.578	2	104.4329	2.352	8	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCHH)(CH3)(O)2	C(CC[6a]N[5]H)(SCOO)(H)2	C(SCOO)(H)3	S(CCHH)(CH3)(O)2	C(CC[6a]N[5]H)(SCOO)(H)2	C(SCOO)(H)3	104.1558	1.142	5	104.1558	1.305	5	104.4329	2.352	8	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCHH)(CH3)(O)2	C(CN[5]HH)(SCOO)(H)2	C(SCOO)(H)3	S(CCHH)(CH3)(O)2	C(CN[5]HH)(SCOO)(H)2	C(SCOO)(H)3	103.8480	0.000	1	103.8480	0.000	1	104.4329	2.352	8	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CC[5]HH)(CH3)(O)2	C(C[5]C[5]2Fe)(SCOO)(H)2	C(SCOO)(H)3	S(CC[5]HH)(CH3)(O)2	C(C[5]C[5]2Fe)(SCOO)(H)2	C(SCOO)(H)3	103.2340	0.003	2	103.2340	0.000	2	103.2340	0.000	2	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CHHP)(CH3)(O)2	C(SCOO)(PO3)(H)2	C(SCOO)(H)3	S(CHHP)(CH3)(O)2	C(SCOO)(PO3)(H)2	C(SCOO)(H)3	105.2530	0.000	1	105.2530	0.000	1	105.2530	0.000	1	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CHHS)(CH3)(O)2	C(SCOO)(SNOO)(H)2	C(SCOO)(H)3	S(CHHS)(CH3)(O)2	C(SCOO)(SNOO)(H)2	C(SCOO)(H)3	101.5490	0.000	1	101.5490	0.000	1	104.3623	3.739	4	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CHHS)(CH3)(O)2	C(SCOO)(SO3)(H)2	C(SCOO)(H)3	S(CHHS)(CH3)(O)2	C(SCOO)(SO3)(H)2	C(SCOO)(H)3	105.0550	0.000	1	105.0550	0.000	1	104.3623	3.739	4	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CHHS)(CH3)(O)2	C(SCOO)2(H)2	C(SCOO)(H)3	S(CHHS)(CH3)(O)2	C(SCOO)2(H)2	C(SCOO)(H)3	105.4225	0.759	2	105.4225	0.576	2	104.3623	3.739	4	104.3414	2.085	16	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C-4:S-4:H-1:H-1:	S(CCHH)2(O)2	C(CC[6a]HH)(SCOO)(H)2	C(CCHH)(SCOO)(H)2	S(CCHH)2(O)2	C(CC[6a]HH)(SCOO)(H)2	C(CCHH)(SCOO)(H)2	103.3570	0.000	1	103.3570	0.000	1	104.8087	1.581	3	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C-4:S-4:H-1:H-1:	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	C(CN[5]HH)(SCOO)(H)2	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	C(CN[5]HH)(SCOO)(H)2	105.5345	0.018	2	105.5345	0.000	2	104.8087	1.581	3	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:C-4:H-1:H-1:	S(CCHH)2(O)2	C(CCHH)(SCOO)(H)2	C(SCOO)(CH3)(H)2	S(CCHH)2(O)2	C(CCHH)(SCOO)(H)2	C(SCOO)(CH3)(H)2	102.9805	1.218	2	102.9805	1.484	2	104.9515	2.766	6	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:C-4:H-1:H-1:	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	C(SCOO)(CH3)(H)2	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	C(SCOO)(CH3)(H)2	105.6930	0.000	1	105.6930	0.000	1	104.9515	2.766	6	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:C-4:H-1:H-1:	S(CCHH)2(O)2	C(CN[5a]HH)(SCOO)(H)2	C(SCOO)(CH3)(H)2	S(CCHH)2(O)2	C(CN[5a]HH)(SCOO)(H)2	C(SCOO)(CH3)(H)2	106.0183	0.553	3	106.0183	0.306	3	104.9515	2.766	6	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	C[6,6]-4:S-4:H-1:H-1:	C-4:S-4:H-1:H-1:	S(CC[6,6]HH)(CCHH)(O)2	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	C(CHHO)(SCOO)(H)2	S(CC[6,6]HH)(CCHH)(O)2	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	C(CHHO)(SCOO)(H)2	105.1690	0.864	2	105.1690	0.747	2	105.1690	0.747	2	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:P-4:H-1:H-1:	S(CHHP)2(O)2	C(SCOO)(PO3)(H)2	C(SCOO)(PO3)(H)2	S(CHHP)2(O)2	C(SCOO)(PO3)(H)2	C(SCOO)(PO3)(H)2	105.0330	0.000	1	105.0330	0.000	1	105.0330	0.000	1	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:1:1:	C-4:C-4:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:S-4:H-1:H-1:	S(CHHP)(CHHS)(O)2	C(SCOO)(PO3)(H)2	C(SCOO)2(H)2	S(CHHP)(CHHS)(O)2	C(SCOO)(PO3)(H)2	C(SCOO)2(H)2	105.8625	0.090	2	105.8625	0.008	2	105.8625	0.008	2	105.0879	1.485	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:1:1:	4:4:4:1:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C-4:S-4:S-4:H-1:	S(CCHH)(CCHS)(O)2	C(CCHH)(SCOO)(H)2	C(CHHO)(SCOO)2(H)	S(CCHH)(CCHS)(O)2	C(CCHH)(SCOO)(H)2	C(CHHO)(SCOO)2(H)	107.0130	3.140	2	107.0130	9.857	2	107.0130	9.857	2	107.0130	9.857	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:3:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:C-3:H-1:	S-4:H-1:H-1:H-1:	S(CCCH)(CH3)(O)2	C(CHHN)(SCOO)(CCH)(H)	C(SCOO)(H)3	S(CCCH)(CH3)(O)2	C(CHHN)(SCOO)(CCH)(H)	C(SCOO)(H)3	104.1880	0.000	1	104.1880	0.000	1	104.1880	0.000	1	104.1880	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:F-1:F-1:F-1:	S(CCHS)(CF3)(O)2	C(CCHH)(SCOO)2(H)	C(SCOO)(F)3	S(CCHS)(CF3)(O)2	C(CCHH)(SCOO)2(H)	C(SCOO)(F)3	104.3395	2.472	8	104.3395	6.110	8	103.9153	5.932	12	104.4446	9.058	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:F-1:F-1:F-1:	S(CCHS)(CF3)(O)2	C(CC[5a]HH)(SCOO)2(H)	C(SCOO)(F)3	S(CCHS)(CF3)(O)2	C(CC[5a]HH)(SCOO)2(H)	C(SCOO)(F)3	101.9680	1.220	2	101.9680	1.490	2	103.9153	5.932	12	104.4446	9.058	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:F-1:F-1:F-1:	S(CCHS)(CF3)(O)2	C(CC[6a]HH)(SCOO)2(H)	C(SCOO)(F)3	S(CCHS)(CF3)(O)2	C(CC[6a]HH)(SCOO)2(H)	C(SCOO)(F)3	104.1660	3.441	2	104.1660	11.839	2	103.9153	5.932	12	104.4446	9.058	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C-4:C-4:O-1:O-1:	C[6]-4:S-4:S-4:H-1:	S-4:H-1:H-1:H-1:	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	C(SCOO)(H)3	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	C(SCOO)(H)3	107.6200	5.382	2	107.6200	28.971	2	107.6200	28.971	2	104.4446	9.058	14	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C-4:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:C-4:C-4:C-4:	S(CCCH)(CC3)(O)2	C(CCHN)(SCOO)(CH3)(H)	C(SCOO)(CH3)3	S(CCCH)(CC3)(O)2	C(CCHN)(SCOO)(CH3)(H)	C(SCOO)(CH3)3	110.9600	0.000	1	110.9600	0.000	1	110.9600	0.000	1	110.9600	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:2:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)2(NC)(O)	C(SCNO)(H)3	C(SCNO)(H)3	S(CH3)2(NC)(O)	C(SCNO)(H)3	C(SCNO)(H)3	104.6090	0.731	2	104.6090	0.535	2	104.5287	0.287	3	104.5287	0.287	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:2:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)2(NP)(O)	C(SCNO)(H)3	C(SCNO)(H)3	S(CH3)2(NP)(O)	C(SCNO)(H)3	C(SCNO)(H)3	104.3680	0.000	1	104.3680	0.000	1	104.5287	0.287	3	104.5287	0.287	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:3:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-3:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)2(CCC)(O)	C(SCCO)(H)3	C(SCCO)(H)3	S(CH3)2(CCC)(O)	C(SCCO)(H)3	C(SCCO)(H)3	100.5870	0.071	2	100.5870	0.005	2	100.5870	0.005	2	100.5870	0.005	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:1:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)3(O)	C(SCCO)(H)3	C(SCCO)(H)3	S(CH3)3(O)	C(SCCO)(H)3	C(SCCO)(H)3	106.2345	0.745	19	106.2345	0.556	19	106.2345	0.556	19	106.2345	0.556	19	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:2:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:N-2:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)3(NS)	C(SCCN)(H)3	C(SCCN)(H)3	S(CH3)3(NS)	C(SCCN)(H)3	C(SCCN)(H)3	107.5522	0.743	6	107.5522	0.552	6	107.5522	0.552	6	108.5388	2.251	10	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:2:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:O-2:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CC3)(CH3)2(OC)	C(SCCO)(H)3	C(SCCO)(H)3	S(CC3)(CH3)2(OC)	C(SCCO)(H)3	C(SCCO)(H)3	110.2430	0.000	1	110.2430	0.000	1	110.0187	0.965	4	108.5388	2.251	10	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:2:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:O-2:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CH3)3(OC)	C(SCCO)(H)3	C(SCCO)(H)3	S(CH3)3(OC)	C(SCCO)(H)3	C(SCCO)(H)3	109.9440	1.189	3	109.9440	1.415	3	110.0187	0.965	4	108.5388	2.251	10	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:2:	4:4:4:4:	4:1:1:1:	C-4:C-4:C-4:O-2:	S-4:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S(CC3)(CH3)2(OC)	C(SCCO)(CH3)3	C(SCCO)(H)3	S(CC3)(CH3)2(OC)	C(SCCO)(CH3)3	C(SCCO)(H)3	111.2830	0.697	2	111.2830	0.486	2	111.2830	0.486	2	111.2830	0.486	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:3:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CC3)(CH3)2(CCC)	C(SC3)(H)3	C(SC3)(H)3	S(CC3)(CH3)2(CCC)	C(SC3)(H)3	C(SC3)(H)3	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	110.3590	0.000	1	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:3:	4:4:4:4:	4:1:1:1:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:S-4:	S-4:H-1:H-1:H-1:	S(CC3)(CH3)2(CCC)	C(CH3)3(SC3)	C(SC3)(H)3	S(CC3)(CH3)2(CCC)	C(CH3)3(SC3)	C(SC3)(H)3	110.7880	0.983	2	110.7880	0.966	2	110.7880	0.966	2	110.7880	0.966	2	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCCH)(CH3)3	C(SC3)(H)3	C(SC3)(H)3	S(CCCH)(CH3)3	C(SC3)(H)3	C(SC3)(H)3	109.9008	1.172	6	109.9008	1.374	6	110.1050	1.147	9	110.1050	1.147	9	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:4:	4:1:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCHH)(CH3)3	C(SC3)(H)3	C(SC3)(H)3	S(CCHH)(CH3)3	C(SC3)(H)3	C(SC3)(H)3	110.5133	0.882	3	110.5133	0.779	3	110.1050	1.147	9	110.1050	1.147	9	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:4:	4:4:1:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	C-4:S-4:H-1:H-1:	S-4:H-1:H-1:H-1:	S(CCHH)(CH3)3	C(CSiHH)(SC3)(H)2	C(SC3)(H)3	S(CCHH)(CH3)3	C(CSiHH)(SC3)(H)2	C(SC3)(H)3	108.4103	2.315	3	108.4103	5.359	3	108.4103	5.359	3	108.4103	5.359	3	106.5616	8.855	158	106.5616	8.855	158
952	490	490	0:SP3_SP3_SP3	S	C	C	4:4:4:4:	4:4:3:1:	4:1:1:1:	C-4:C-4:C-4:C-4:	C-4:S-4:C-3:H-1:	S-4:H-1:H-1:H-1:	S(CCCH)(CH3)3	C(CC[6a]HO)(SC3)(CCH)(H)	C(SC3)(H)3	S(CCCH)(CH3)3	C(CC[6a]HO)(SC3)(CCH)(H)	C(SC3)(H)3	109.0420	3.225	6	109.0420	10.403	6	109.0420	10.403	6	109.0420	10.403	6	106.5616	8.855	158	106.5616	8.855	158
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	3:4:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	N[5](C[5]C[5]HH)2(SCOO)	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	N[5](C[5]C[5]HH)2(SCOO){4|H<1>}	108.0240	0.000	1	108.0240	0.000	1	108.0240	0.000	1	108.0240	0.000	1	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]H)(C[5]S[5]N)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]H)(C[5]S[5]N)(SCOO){1|C<3>}	103.2925	0.472	2	103.2925	0.222	2	103.2925	0.222	2	103.2925	0.222	2	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5,6a]-3:C[5]-4:S-4:	S(N[5]C[5,6a]C[5])(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	S(N[5]C[5,6a]C[5])(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	103.9330	0.000	1	103.9330	0.000	1	103.9330	0.000	1	105.3447	1.368	9	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	105.6843	0.208	4	105.6843	0.043	4	105.6843	0.043	4	105.3447	1.368	9	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){2|C<3>,3|H<1>}	106.7895	0.368	2	106.7895	0.136	2	105.3580	2.786	4	105.3447	1.368	9	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO){3|C<3>}	103.9265	0.162	2	103.9265	0.026	2	105.3580	2.786	4	105.3447	1.368	9	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5,6]-4:P[5]-3:S-4:	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO)	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO){1|S<4>,2|C<4>,3|H<1>}	104.5340	0.000	1	104.5340	0.000	1	104.5340	0.000	1	104.5839	2.412	8	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO)	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	108.2240	0.000	1	108.2240	0.000	1	106.0450	9.496	2	104.5839	2.412	8	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO)	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO){1|C<4>,2|C<3>,4|H<1>}	103.8660	0.000	1	103.8660	0.000	1	106.0450	9.496	2	104.5839	2.412	8	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO){1|C<3>,2|H<1>}	104.0094	0.605	5	104.0094	0.366	5	104.0094	0.366	5	104.5839	2.412	8	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO){2|C<3>,4|H<1>}	106.2960	0.000	1	106.2960	0.000	1	106.2960	0.000	1	108.1644	1.496	5	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	108.6315	0.735	4	108.6315	0.540	4	108.6315	0.540	4	108.1644	1.496	5	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5]-3:C-4:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5,6a]-3:C[5]-3:S-4:	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SCOO)	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SCOO){1|C<4>,1|H<1>,3|C<3>}	103.8500	0.000	2	103.8500	0.000	2	103.8500	0.000	2	103.8500	0.000	2	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:4:4:4:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:S-4:	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO)	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO){1|C<2>,2|C<3>}	106.5370	1.778	2	106.5370	3.160	2	106.5370	3.160	2	106.5370	3.160	2	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP2_SP3	S	C	N[5]	3:4:1:1:	4:4:4:4:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5,6]-4:C[5]-4:S-4:	S(N[5]C[5,6]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	S(N[5]C[5,6]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	107.2050	0.000	1	107.2050	0.000	1	107.2050	0.000	1	107.2050	0.000	1	105.6061	3.652	30	105.6061	3.652	30
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	3:4:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	N[5](C[5]C[5]HH)2(SCOO)	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	N[5](C[5]C[5]HH)2(SCOO){4|H<1>}	106.5120	0.000	1	106.5120	0.000	1	106.5120	0.000	1	106.5120	0.000	1	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-3:S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SCOO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SCOO){1|H<1>,1|O<2>,3|C<3>}	105.8780	0.000	1	105.8780	0.000	1	105.8780	0.000	1	105.8780	0.000	1	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO){1|C<4>,3|C<3>,3|H<1>}	106.6460	0.000	1	106.6460	0.000	1	105.8960	0.552	3	106.2078	0.897	5	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	105.5210	0.511	2	105.5210	0.261	2	105.8960	0.552	3	106.2078	0.897	5	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6a]-3:C[5]-4:S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO){3|H<1>,4|C<3>}	107.6120	0.000	1	107.6120	0.000	1	107.6120	0.000	1	106.2078	0.897	5	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	3:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	105.7390	0.000	1	105.7390	0.000	1	105.7390	0.000	1	106.2078	0.897	5	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:2:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:N[5]-2:S-4:	S(N[5]C[5]N[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(N[5]C[5])(SCOO)	S(N[5]C[5]N[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(N[5]C[5])(SCOO){1|C<3>,2|C<4>}	101.7160	0.000	1	101.7160	0.000	1	101.7160	0.000	1	101.7160	0.000	1	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5,6]-4:P[5]-3:S-4:	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO)	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO){1|S<4>,2|C<4>,3|H<1>}	103.7133	0.479	3	103.7133	0.230	3	103.7133	0.230	3	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5]-4:C[5]-3:S-4:	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO)	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO){1|Pd<4>,1|H<1>,1|N<3>,4|C<3>}	100.3340	0.000	1	100.3340	0.000	1	100.3340	0.000	1	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[3,5,5]-4:C[5,6a]-3:S-4:	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SCOO)	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SCOO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	106.5440	0.000	1	106.5440	0.000	1	106.5440	0.000	1	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:C[5,6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(SCOO)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(SCOO){2|C<3>,3|C<4>,3|H<1>}	105.4830	0.000	1	105.4830	0.000	1	105.4830	0.000	1	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-3:S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO)	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	107.1800	0.000	1	107.1800	0.000	1	107.1800	0.000	1	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO){1|C<4>,2|H<1>}	106.9950	0.000	1	106.9950	0.000	1	106.5215	0.448	2	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:3:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]HH)(C[5]N[5]C)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]HH)(C[5]N[5]C)(SCOO){1|C<3>,1|H<1>}	106.0480	0.000	1	106.0480	0.000	1	106.5215	0.448	2	104.8582	4.933	9	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO)	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	107.7200	0.000	1	107.7200	0.000	1	107.7550	0.272	3	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO)	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO){1|H<1>,2|C<4>,3|C<3>}	107.2520	0.000	1	107.2520	0.000	1	107.7550	0.272	3	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO)	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO){1|C<4>,1|H<1>,4|C<3>}	108.2930	0.000	1	108.2930	0.000	1	107.7550	0.272	3	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO)	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,5|H<1>}	107.5125	0.344	2	107.5125	0.119	2	107.5125	0.119	2	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[3,5]HH)2(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[3,5]HH)2(SCOO){1|C<3>,1|C<4>,1|H<1>}	107.3670	0.000	1	107.3670	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	107.8990	0.000	1	107.8990	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO){2|C<3>,2|H<1>}	108.2320	0.000	1	108.2320	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]CH)2(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]CH)2(SCOO){2|H<1>,2|O<2>}	108.1552	0.588	4	108.1552	0.345	4	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO){1|C<3>,1|C<4>,2|H<1>}	107.5310	0.000	1	107.5310	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO){1|C<3>,1|H<1>,2|C<4>}	108.3800	0.000	1	108.3800	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO){1|N<3>,1|O<2>,4|H<1>}	108.4160	0.000	1	108.4160	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	107.7140	0.713	3	107.7140	0.508	3	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	107.7380	0.000	1	107.7380	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:1:1:1:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO){1|H<1>,3|C<3>}	104.1080	0.000	1	104.1080	0.000	1	107.6956	1.230	15	107.6862	0.945	20	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:4:4:3:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-3:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)2(CHH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)2(CHH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>}	104.5970	0.000	1	104.5970	0.000	1	104.5970	0.000	1	104.5970	0.000	1	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:4:4:4:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-4:S-4:	S(N[5]C[5,5]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	S(N[5]C[5,5]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	107.2703	0.230	3	107.2703	0.053	3	107.3732	0.078	4	106.8787	0.693	6	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:4:4:4:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-4:S-4:	S(N[5]C[5,5]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO)	S(N[5]C[5,5]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO){2|C<4>,4|C<3>}	107.6820	0.000	1	107.6820	0.000	1	107.3732	0.078	4	106.8787	0.693	6	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:4:4:4:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	105.5060	0.000	1	105.8895	0.294	2	105.8895	0.294	2	106.8787	0.693	6	106.5560	3.370	44	106.5560	3.370	44
952	490	542	0:SP3_SP3_SP3	S	C	N[5]	3:4:1:1:	4:4:4:4:	4:4:4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:S-4:	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|O<2>,3|H<1>}	106.2730	0.000	1	105.8895	0.294	2	105.8895	0.294	2	106.8787	0.693	6	106.5560	3.370	44	106.5560	3.370	44
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(SCNO)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(SCNO){1|C<3>,2|C<4>,3|H<1>}	106.6260	0.000	1	106.6260	0.000	1	105.9318	1.621	6	105.9318	1.621	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	105.3220	1.015	4	105.3220	1.030	4	105.9318	1.621	6	105.9318	1.621	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	107.6770	0.000	1	107.6770	0.000	1	105.9318	1.621	6	105.9318	1.621	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:2:4:1:	4:4:4:4:	3:3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C(SC[6a]NO)(CH3)3	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C(SC[6a]NO)(CH3)3	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	106.9335	0.415	2	106.9335	0.172	2	106.9335	0.172	2	106.9335	0.172	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:3:4:2:	4:4:4:4:	3:3:4:	C[6a]-3:C[6a]-3:C-4:O-2:	S-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)2(CC3)(OC)	C(SC[6a]2O)(CH3)3	C[6a](C[6a]C[6a]H)2(SC[6a]CO)	S(C[6a]C[6a]2)2(CC3)(OC)	C(SC[6a]2O)(CH3)3	C[6a](C[6a]C[6a]H)2(SC[6a]CO){1|C<3>,2|H<1>}	111.9385	3.635	2	111.9385	13.215	2	111.9385	13.215	2	111.9385	13.215	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.3385	1.136	2	103.3385	1.291	2	103.3385	1.291	2	103.3385	1.291	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:3:4:3:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.1155	1.183	2	107.1155	1.399	2	107.1155	1.399	2	107.1155	1.399	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:F-1:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	101.8500	0.000	1	101.8500	0.000	1	101.8500	0.000	1	103.0852	3.172	10	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|H<1>,1|N<2>,1|S<4>}	103.4301	1.842	8	103.4301	3.393	8	103.2224	3.357	9	103.0852	3.172	10	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:2:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]N[6a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]N[6a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	101.5610	0.000	1	101.5610	0.000	1	103.2224	3.357	9	103.0852	3.172	10	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.0270	0.000	1	104.0270	0.000	1	103.7200	0.188	2	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.4130	0.000	1	103.4130	0.000	1	103.7200	0.188	2	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6054	1.719	5	103.6054	2.956	5	104.4735	2.223	16	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.2870	1.381	6	105.2870	1.908	6	104.4735	2.223	16	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8785	1.583	2	104.8785	2.507	2	104.4735	2.223	16	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.5500	0.000	1	104.5500	0.000	1	104.4735	2.223	16	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.3270	0.000	1	103.3270	0.000	1	104.4735	2.223	16	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.1930	0.000	1	104.1930	0.000	1	104.4735	2.223	16	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]N[6])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]N[6])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.4010	0.000	1	106.4010	0.000	1	106.4010	0.000	1	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO){1|H<1>,1|O<1>,3|C<3>}	103.3440	0.000	1	103.3440	0.000	1	103.3440	0.000	1	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	102.5820	0.000	1	102.5820	0.000	1	103.7761	0.959	11	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.0823	1.193	6	103.8955	0.891	10	103.7761	0.959	11	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|Ir<6>,1|C<3>,1|F<1>}	103.6153	0.353	4	103.8955	0.891	10	103.7761	0.959	11	104.2032	1.744	31	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:2:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:S-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.0230	0.000	1	103.0230	0.000	1	103.0230	0.000	1	103.0230	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.1045	0.993	4	105.1045	0.987	4	104.8704	1.014	5	103.9597	5.788	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.9340	0.000	1	103.9340	0.000	1	104.8704	1.014	5	103.9597	5.788	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:N-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	99.4060	0.000	1	99.4060	0.000	1	99.4060	0.000	1	103.9597	5.788	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:3:2:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	110.3865	0.353	2	110.3865	0.125	2	110.3865	0.125	2	110.3865	0.125	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.3230	0.000	1	104.3230	0.000	1	104.3230	0.000	1	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.5760	0.000	1	106.5760	0.000	1	106.5760	0.000	1	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.0763	0.134	3	106.0763	0.018	3	105.9556	0.123	5	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.7745	0.588	2	105.7745	0.345	2	105.9556	0.123	5	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.2410	0.000	1	105.2410	0.000	1	105.2410	0.000	1	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.6360	0.000	1	105.6360	0.000	1	104.7589	0.777	10	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.4780	0.000	1	104.4780	0.000	1	104.7589	0.777	10	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.2000	0.000	1	105.2000	0.000	1	104.7589	0.777	10	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	104.9010	0.000	1	104.9010	0.000	1	104.7589	0.777	10	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	105.1290	0.000	1	105.1290	0.000	1	104.7589	0.777	10	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.4490	1.152	5	104.4490	1.328	5	104.7589	0.777	10	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:S-4:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6415	2.495	4	103.6415	6.224	4	103.6415	6.224	4	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	N[5]-3:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C(N[5]C[5]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C(N[5]C[5]2)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.7730	0.000	1	105.7730	0.000	1	105.7730	0.000	1	104.9498	1.919	23	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	3:4:4:2:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.2960	0.037	2	104.2960	0.001	2	104.2960	0.001	2	104.2960	0.001	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO){1|C<3>,1|N<3>,1|O<2>}	105.5570	0.344	2	104.9723	1.085	3	104.7510	0.436	7	104.7510	0.436	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SCOO){1|Cl<1>,1|C<3>,1|N<3>}	103.8030	0.000	1	104.9723	1.085	3	104.7510	0.436	7	104.7510	0.436	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[6a])2(SCOO)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[6a])2(SCOO){1|C<3>,2|C<2>}	104.5790	0.000	1	104.5850	0.063	4	104.7510	0.436	7	104.7510	0.436	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[6a])2(SCOO)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[6a])2(SCOO){1|C<3>,2|O<2>}	104.7120	0.307	2	104.5850	0.063	4	104.7510	0.436	7	104.7510	0.436	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[6a]-2:N[6a]-2:S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[6a])2(SCOO)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](N[6a]C[6a])2(SCOO){1|H<1>,2|C<3>}	104.3370	0.000	1	104.5850	0.063	4	104.7510	0.436	7	104.7510	0.436	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:Cl-1:Cl-1:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	101.7650	0.399	2	101.7650	0.159	2	101.7650	0.159	2	101.7650	0.159	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:Br-1:Br-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CBr2H)(O)2	C(SC[6a]OO)(Br)2(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CBr2H)(O)2	C(SC[6a]OO)(Br)2(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.9280	0.000	1	103.9280	0.000	1	103.9280	0.000	1	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	102.7930	0.997	2	102.7930	0.994	2	102.7930	0.994	2	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SCOO){1|H<1>,1|O<1>,3|C<3>}	105.3960	0.000	1	105.3960	0.000	1	105.3960	0.000	1	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	101.6430	0.000	1	101.6430	0.000	1	103.1220	1.994	3	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,1|C<4>,1|N<3>}	104.4560	0.000	1	104.4560	0.000	1	103.1220	1.994	3	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|I<2>}	103.2670	0.000	1	103.2670	0.000	1	103.1220	1.994	3	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO){1|C<4>,1|F<1>,3|C<3>}	105.9320	0.000	1	104.8190	2.478	2	104.8190	2.478	2	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SCOO){1|Cl<1>,1|H<1>,3|C<3>}	103.7060	0.000	1	104.8190	2.478	2	104.8190	2.478	2	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SCOO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SCOO){1|H<1>,4|C<3>}	105.5660	0.000	1	105.5660	0.000	1	104.6275	0.759	4	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(SCOO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(SCOO){1|H<1>,4|C<3>}	104.5500	0.000	1	104.5500	0.000	1	104.6275	0.759	4	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO){1|N<2>,2|C<3>,2|H<1>}	103.4830	0.000	1	104.1970	1.020	2	104.6275	0.759	4	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SCOO){2|H<1>,3|C<3>}	104.9110	0.000	1	104.1970	1.020	2	104.6275	0.759	4	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SCOO){1|C<3>,1|C<4>,1|H<1>}	104.6830	0.000	1	104.6830	0.000	1	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO){1|C<3>,1|H<1>,1|S<2>}	103.8380	0.000	1	103.6590	0.065	3	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	103.5695	0.285	2	103.6590	0.065	3	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SCOO){6|C<3>}	103.6973	1.785	3	103.6973	3.187	3	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO){2|C<3>}	106.3110	0.392	2	106.3110	0.153	2	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,1|C<4>,1|H<1>}	104.5025	1.633	2	104.9094	0.809	5	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	105.1807	0.091	3	104.9094	0.809	5	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO){1|Ir<6>,1|H<1>,1|N<3>,2|C<3>}	106.8320	0.000	1	106.8320	0.000	1	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]F)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]F)2(SCOO){1|H<1>,2|C<3>}	103.2245	2.835	2	103.2245	8.036	2	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO){1|C<3>,1|H<1>,1|N<3>}	106.4825	2.692	2	106.5140	3.626	3	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SCOO){1|C<3>,2|H<1>}	106.5770	0.000	1	106.5140	3.626	3	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,1|C<4>,1|H<1>}	104.6590	0.542	3	104.6590	0.294	3	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCOO){1|C<3>,2|H<1>}	104.6800	0.000	1	104.6800	0.000	1	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<2>,1|C<3>,1|H<1>}	104.6853	1.049	9	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|C<4>,1|H<1>}	104.6233	0.540	3	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|N<3>}	104.6238	0.919	11	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|S<4>}	105.0310	0.000	1	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.4569	0.855	68	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|Cl<1>,1|C<3>,1|H<1>}	103.4715	1.060	2	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|Ir<6>,1|C<3>,1|H<1>}	105.4745	0.153	2	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|C<3>}	102.4610	0.000	1	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	C[6a](C[6a]C[6a]H)2(SCOO){1|N<2>,2|N<3>}	102.7550	0.000	1	104.4705	0.826	98	104.5370	1.142	122	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:I-1:I-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CHII)(O)2	C(SC[6a]OO)(H)(I)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CHII)(O)2	C(SC[6a]OO)(H)(I)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.3340	1.254	3	105.3340	1.571	3	105.3340	1.571	3	104.5068	1.214	138	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC)(H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	106.0670	0.000	1	106.0670	0.000	1	106.0670	0.000	1	104.9171	5.024	10	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8090	2.499	8	104.8090	6.246	8	104.7893	5.469	9	104.9171	5.024	10	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:2:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:N-2:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC[4])(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC[4])(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.6320	0.000	1	104.6320	0.000	1	104.7893	5.469	9	104.9171	5.024	10	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCl2C)(O)2	C(SC[6a]OO)(CCH)(Cl)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCl2C)(O)2	C(SC[6a]OO)(CCH)(Cl)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.9485	0.138	2	106.9485	0.019	2	106.9485	0.019	2	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CB[5]C)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CB[5]C)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.1590	0.000	1	106.1590	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.5268	0.708	5	105.5268	0.501	5	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCF)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCF)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.5880	0.000	1	104.5880	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.5070	1.047	2	103.5070	1.095	2	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.0635	0.169	2	105.0635	0.029	2	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6443	1.164	3	103.6443	1.355	3	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCP)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCP)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	102.3850	0.000	1	102.3850	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5,6]O)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5,6]O)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.0003	0.140	3	105.0003	0.019	3	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.9088	1.853	6	104.9088	3.435	6	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.5561	1.893	9	105.5561	3.584	9	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]N)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.1300	3.845	2	105.1300	14.786	2	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]O)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8233	1.666	11	104.8233	2.775	11	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCoC)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCoC)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.9670	0.000	1	106.9670	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHN)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.2730	0.000	1	104.2730	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CNO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.6890	0.000	1	104.6890	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO){2|C<3>}	104.3760	0.000	1	104.3760	0.000	1	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.7533	0.542	3	103.7533	0.294	3	104.8713	2.431	53	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-3:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.2148	0.791	4	104.2148	0.625	4	104.2148	0.625	4	104.8972	2.390	59	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:2:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:S-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.2210	0.000	1	103.2210	0.000	1	103.2210	0.000	1	103.2210	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6613	1.235	3	103.6613	1.525	3	104.5157	3.937	4	104.5157	3.937	4	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.0790	0.000	1	107.0790	0.000	1	104.5157	3.937	4	104.5157	3.937	4	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.4397	2.057	3	104.4397	4.229	3	105.3118	5.862	4	105.3118	5.862	4	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.9280	0.000	1	107.9280	0.000	1	105.3118	5.862	4	105.3118	5.862	4	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	105.1140	1.027	2	105.1140	1.054	2	105.1140	1.054	2	105.1140	1.054	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-1:O-1:	C-4:S-4:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	102.0920	0.000	1	102.0920	0.000	1	102.0920	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCl2C)(O)2	C(CC[6a]HN)(SC[6a]OO)(Cl)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCl2C)(O)2	C(CC[6a]HN)(SC[6a]OO)(Cl)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.6440	0.000	1	107.6440	0.000	1	107.6440	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:F-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFH)(O)2	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCFH)(O)2	C(CC[6a]CH)(SC[6a]OO)(F)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.4800	0.000	1	104.4800	0.000	1	104.4800	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6,6]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6,6]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.3915	0.108	2	106.3915	0.012	2	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.2980	0.000	1	107.2980	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2O)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2O)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	100.8880	0.000	1	100.8880	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CC)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CC)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.6930	0.000	1	106.6930	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.5150	1.175	4	107.5150	1.381	4	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	107.8490	0.000	1	107.8490	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.3390	0.000	1	107.3390	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.2850	0.000	1	106.2850	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HH)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.3870	0.285	3	104.3870	0.081	3	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HO)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.0870	0.000	1	106.0870	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HS)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HS)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.7970	0.000	1	105.7970	0.000	1	106.1318	3.435	17	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[3]-4:S-4:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.1510	0.000	1	103.1510	0.000	1	103.1510	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[3]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.1626	3.070	5	104.1626	9.427	5	104.1626	9.427	5	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5,5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	109.2870	0.000	1	109.2870	0.000	1	109.2870	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5,6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.4530	0.850	2	103.4530	0.722	2	103.4530	0.722	2	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	108.0710	0.000	1	108.0710	0.000	1	108.0710	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.5430	0.809	2	104.5430	0.654	2	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.4668	1.535	4	106.4668	2.356	4	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]2S)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]2S)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.8840	0.000	1	106.8840	0.000	1	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.7270	0.000	1	106.7270	0.000	1	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5,5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5,5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.1255	0.248	2	107.1255	0.062	2	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.7375	0.889	2	106.7375	0.790	2	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.9980	1.847	2	103.9980	3.411	2	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2Fe)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2Fe)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.1930	2.082	2	105.1930	4.334	2	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6663	0.395	3	103.6663	0.156	3	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8180	1.238	3	104.8180	1.534	3	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.4050	0.000	1	103.4050	0.000	1	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.6610	0.000	1	106.6610	0.000	1	105.4246	2.557	24	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6,6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.4940	0.000	1	107.4940	0.000	1	107.4940	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:Br-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.5260	0.000	1	106.5260	0.000	1	106.5260	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.5485	0.501	2	104.5485	0.251	2	104.5485	0.251	2	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.2280	0.000	1	104.2280	0.000	1	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	109.6490	0.000	1	109.6490	0.000	1	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.9210	0.000	1	106.9210	0.000	1	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6095	2.592	2	103.6095	6.716	2	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.4450	0.000	1	107.4450	0.000	1	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2C)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.7385	0.375	2	106.7385	0.141	2	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	108.5330	0.890	2	108.5330	0.791	2	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.3170	0.000	1	106.3170	0.000	1	106.5747	4.886	11	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	P-4:S-4:Cl-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CClHP)(O)2	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CClHP)(O)2	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	102.6555	0.590	2	102.6555	0.349	2	102.6555	0.349	2	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	P-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CHHP)(O)2	C(PC[6a]2N)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CHHP)(O)2	C(PC[6a]2N)(SC[6a]OO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.5520	0.000	1	106.5520	0.000	1	106.5520	0.000	1	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:Br-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CBrCH)(O)2	C(SC[6a]OO)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CBrCH)(O)2	C(SC[6a]OO)(CCHH)(Br)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.2240	0.401	3	105.2240	0.160	3	105.2240	0.160	3	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFF)(O)2	C(SC[6a]OO)(CCHN)(F)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCFF)(O)2	C(SC[6a]OO)(CCHN)(F)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8480	2.392	3	104.8480	5.722	3	104.8480	5.722	3	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC3)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	109.3930	0.000	1	109.3930	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.5468	1.700	6	104.5468	2.889	6	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.7832	1.674	5	106.7832	2.802	5	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SCOO){1|C<3>,1|H<1>,1|S<2>}	105.6360	0.000	1	105.6360	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SCOO){1|H<1>,2|C<3>}	105.5835	0.889	2	105.5835	0.790	2	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8434	0.685	5	104.8434	0.469	5	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	102.1320	0.000	1	102.1320	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]CH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]CH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.6007	2.199	3	105.6007	4.834	3	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.5310	0.000	1	104.5310	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6]HH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.3178	1.253	4	104.3178	1.570	4	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CFHH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CFHH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.8180	0.000	1	105.8180	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CH3)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|N<3>}	103.8040	0.000	1	103.8040	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHN)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.0230	0.000	1	105.0230	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHS)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.6044	1.029	5	104.6044	1.059	5	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]CH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]CH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.2400	0.000	1	106.2400	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]HH)(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.0020	0.000	1	104.0020	0.000	1	105.1347	2.649	39	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)2(H)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)2(H)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.8780	2.432	4	104.8780	5.915	4	104.8780	5.915	4	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:I-1:I-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CIIS)(O)2	C(SC[6a]OO)2(I)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CIIS)(O)2	C(SC[6a]OO)2(I)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.4135	2.661	2	107.4135	7.080	2	107.4135	7.080	2	105.4389	3.761	123	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.6080	0.000	1	106.6080	0.000	1	106.6080	0.000	1	106.4743	0.362	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SCOO){1|C<3>,2|H<1>}	106.9980	0.000	1	106.9980	0.000	1	106.4075	0.697	2	106.4743	0.362	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-2:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CN)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CN)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.8170	0.000	1	105.8170	0.000	1	106.4075	0.697	2	106.4743	0.362	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:2:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-3:H-1:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SCOO){1|C<3>,2|H<1>}	103.7260	0.000	1	103.7260	0.000	1	103.7260	0.000	1	103.7260	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-3:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCF)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCF)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.7930	0.000	1	103.7930	0.000	1	103.7930	0.000	1	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:N-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHN)(O)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHN)(O)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.9210	0.000	1	107.9210	0.000	1	107.9210	0.000	1	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:N-3:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.6080	0.000	1	105.6080	0.000	1	105.6080	0.000	1	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:N-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.1530	0.000	1	103.1530	0.000	1	103.1530	0.000	1	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.7240	0.000	1	103.7240	0.000	1	103.7240	0.000	1	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.0097	0.758	3	104.0097	0.574	3	104.5585	1.111	8	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.4330	0.141	2	105.4330	0.020	2	104.5585	1.111	8	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.1175	1.435	2	105.1175	2.058	2	104.5585	1.111	8	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CNO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.3380	0.000	1	103.3380	0.000	1	104.5585	1.111	8	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-3:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.1765	1.688	4	105.1765	2.848	4	105.1765	2.848	4	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-3:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.6750	0.223	2	106.6750	0.050	2	106.6750	0.050	2	104.9854	2.170	19	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:3:2:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-3:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.5540	0.000	1	105.5540	0.000	1	105.5540	0.000	1	105.5540	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.2723	2.229	3	106.2723	4.969	3	106.2723	4.969	3	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.0244	3.255	5	106.0244	10.592	5	105.1601	5.301	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.5760	0.000	1	107.5760	0.000	1	105.1601	5.301	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.1820	0.000	1	103.1820	0.000	1	105.1601	5.301	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.9330	0.000	1	104.9330	0.000	1	105.1601	5.301	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.2625	0.275	4	105.2625	0.076	4	105.1601	5.301	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	102.6895	0.725	2	102.6895	0.525	2	105.1601	5.301	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:S-4:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(F)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCFS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(F)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.4800	1.150	2	106.4800	1.322	2	106.4800	1.322	2	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.9515	0.056	2	105.9515	0.003	2	106.5473	0.478	4	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]HH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]HH)(SC[6a]OO)2(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.1430	0.102	2	107.1430	0.010	2	106.5473	0.478	4	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:C-4:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.8370	0.000	1	105.8370	0.000	1	105.8370	0.000	1	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6550	0.000	1	103.6550	0.000	1	103.6550	0.000	1	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.8980	0.000	1	105.8980	0.000	1	106.4420	0.592	2	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.9860	0.000	1	106.9860	0.000	1	106.4420	0.592	2	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:Br-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CBrCC)(O)2	C(SC[6a]OO)(CH3)2(Br)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CBrCC)(O)2	C(SC[6a]OO)(CH3)2(Br)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.2890	0.000	1	107.2890	0.000	1	107.2890	0.000	1	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.3873	1.402	3	105.3873	1.966	3	105.7637	1.643	7	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)2(H)	C[6a](C[6a]C[6a]C)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)2(H)	C[6a](C[6a]C[6a]C)2(SCOO){1|C<3>,2|H<1>}	105.5915	0.636	2	105.5915	0.404	2	105.7637	1.643	7	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.9060	0.000	1	107.9060	0.000	1	105.7637	1.643	7	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.0950	0.000	1	105.0950	0.000	1	105.7637	1.643	7	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCHH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.8990	3.174	6	105.8990	10.076	6	107.1265	6.642	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[5]HH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[5]HH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.5058	1.751	4	107.5058	3.067	4	107.1265	6.642	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[6]HH)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[6]HH)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	108.5885	1.693	4	108.5885	2.866	4	107.1265	6.642	14	106.1222	4.482	49	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	109.0467	2.295	3	109.0467	5.267	3	109.0467	5.267	3	109.0467	5.267	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCCH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCCH)(CH3)(COO)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.1590	0.000	1	104.1590	0.000	1	104.1590	0.000	1	105.9913	2.543	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	106.7500	0.000	1	106.7500	0.000	1	106.9075	0.050	2	105.9913	2.543	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:N-3:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.0650	0.000	1	107.0650	0.000	1	106.9075	0.050	2	105.9913	2.543	3	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:C-4:S-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	108.7460	1.691	8	108.7460	2.860	8	108.7460	2.860	8	107.7098	3.729	14	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	P-4:S-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCCP)(O)2	C(PC[6a]2S)(SC[6a]OO)(CH3)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CCCP)(O)2	C(PC[6a]2S)(SC[6a]OO)(CH3)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.2580	0.000	1	104.2580	0.000	1	104.2580	0.000	1	107.7098	3.729	14	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCHH)2(CH3)	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCHH)2(CH3)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.8350	0.000	1	105.8350	0.000	1	106.7422	0.818	5	107.7098	3.729	14	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CC[5]CH)(CH3)2	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CC[5]CH)(CH3)2	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	105.6950	0.000	1	105.6950	0.000	1	106.7422	0.818	5	107.7098	3.729	14	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CH3)3	C[6a](C[6a]C[6a]H)2(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CH3)3	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	107.4590	0.000	1	107.4590	0.000	1	106.7422	0.818	5	107.7098	3.729	14	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CH3)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(SCOO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CH3)3	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(SCOO){1|C<3>,2|H<1>}	107.3610	0.272	2	107.3610	0.074	2	106.7422	0.818	5	107.7098	3.729	14	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	105.5600	0.000	4	105.5600	0.000	4	105.5600	0.000	4	105.5600	0.000	4	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:F-1:F-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	104.1070	0.000	1	104.1070	0.000	1	104.1070	0.000	1	105.5660	1.378	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SCNO){1|C<3>,2|H<1>}	106.2480	0.000	1	106.2480	0.000	1	105.8092	1.157	6	105.5660	1.378	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]C)2(SCNO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]C)2(SCNO){1|C<3>,2|H<1>}	105.4290	0.000	1	105.4290	0.000	1	105.8092	1.157	6	105.5660	1.378	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SCNO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SCNO){2|H<1>,3|C<3>}	106.8570	0.437	2	106.8570	0.191	2	105.8092	1.157	6	105.5660	1.378	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	104.1230	0.000	1	104.1230	0.000	1	105.8092	1.157	6	105.5660	1.378	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	105.3410	0.000	1	105.3410	0.000	1	105.8092	1.157	6	105.5660	1.378	7	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	C-4:S-4:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	102.2760	0.000	1	102.2760	0.000	1	102.2760	0.000	1	103.6082	2.117	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	C-4:S-4:F-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	103.3710	0.000	1	103.3710	0.000	1	103.3710	0.000	1	103.6082	2.117	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	103.5530	0.000	1	103.5530	0.000	1	102.7135	1.410	2	103.6082	2.117	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	101.8740	0.000	1	101.8740	0.000	1	102.7135	1.410	2	103.6082	2.117	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:4:1:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:C-4:F-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	105.2875	0.323	2	105.2875	0.104	2	105.2875	0.104	2	103.6082	2.117	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:C-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	105.9500	0.000	1	105.9500	0.000	1	105.9500	0.000	1	105.9500	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:2:2:	4:1:1:1:	3:3:4:	C[6a]-3:C-4:N-2:N-2:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	C[6a](C[6a]C[6a]H)2(SCNN)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	C[6a](C[6a]C[6a]H)2(SCNN){1|C<3>,2|H<1>}	101.9140	0.000	1	101.9140	0.000	1	101.9140	0.000	1	101.9140	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	3:4:3:2:	3:4:1:1:	3:3:4:	C[6a]-3:C-4:N-3:O-2:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>}	105.6210	0.000	2	105.6210	0.000	2	105.6210	0.000	2	105.6210	0.000	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:O-1:O-1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	104.0870	2.222	4	104.0870	4.936	4	103.9330	3.045	6	103.9330	3.045	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:O-1:O-1:	C[5a]-3:C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6250	0.363	2	103.6250	0.132	2	103.9330	3.045	6	103.9330	3.045	6	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6]-4:S-4:C-2:	C[6a]-3:C[6a]-3:S-4:	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SCOO)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	103.6000	0.061	2	103.6000	0.004	2	103.6000	0.004	2	103.6000	0.004	2	105.0820	3.507	562	105.0820	3.507	562
952	490	643	0:SP3_SP2_SP3	S	C	C[6a]	4:3:2:2:	3:3:4:1:	3:3:4:	C-4:C[6a]-3:O-2:O-2:	C[5a]-3:C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>}	102.8830	0.000	1	102.8830	0.000	1	102.8830	0.000	1	102.8830	0.000	1	105.0820	3.507	562	105.0820	3.507	562
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<2>}	103.1220	0.000	1	103.1000	0.001	2	103.1000	0.001	2	103.1000	0.001	2	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<3>}	103.0780	0.000	1	103.1000	0.001	2	103.1000	0.001	2	103.1000	0.001	2	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	106.3770	0.885	2	106.3770	0.784	2	106.3770	0.784	2	105.7367	0.980	7	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO){1|H<1>,3|C<3>}	106.5510	0.000	1	106.5510	0.000	1	105.4775	2.305	2	105.7367	0.980	7	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(SCOO){1|H<1>,2|C<3>}	104.4040	0.000	1	104.4040	0.000	1	105.4775	2.305	2	105.7367	0.980	7	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-4:	S(C[5a]C[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	S(C[5a]C[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	106.4840	0.000	1	106.4840	0.000	1	106.4840	0.000	1	105.7367	0.980	7	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:S-4:	S(C[5a]C[5a]N[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO)	S(C[5a]C[5a]N[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO){2|C<3>}	104.9820	0.375	2	104.9820	0.140	2	104.9820	0.140	2	105.7367	0.980	7	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:2:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-2:F-1:H-1:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(SC[5a]OO)(CC)(F)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(SC[5a]OO)(CC)(F)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	105.3010	0.000	1	105.3010	0.000	1	105.3010	0.000	1	105.3010	0.000	1	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	102.4215	0.110	4	102.4215	0.012	4	103.0162	1.777	5	103.0162	1.777	5	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6a]O)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6a]O)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	105.3950	0.000	1	105.3950	0.000	1	103.0162	1.777	5	103.0162	1.777	5	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	C[5]-4:S-4:F-1:H-1:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	102.9340	0.000	1	102.9340	0.000	1	102.9340	0.000	1	102.8043	0.020	3	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	102.8280	0.000	1	102.8280	0.000	1	102.7395	0.016	2	102.8043	0.020	3	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6]HH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6]HH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	102.6510	0.000	1	102.6510	0.000	1	102.7395	0.016	2	102.8043	0.020	3	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	106.5045	0.043	2	106.5045	0.002	2	105.1040	5.885	3	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	102.3030	0.000	1	102.3030	0.000	1	105.1040	5.885	3	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	103.6660	0.000	1	103.6660	0.000	1	103.6660	0.000	1	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:S-4:	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO){2|C<3>}	108.2940	0.000	1	108.2940	0.000	1	108.2940	0.000	1	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	102.0415	0.039	2	102.0415	0.002	2	102.0013	1.238	6	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CC[5]HH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CC[5]HH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	102.8705	1.514	2	102.8705	2.292	2	102.0013	1.238	6	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	100.4890	0.000	1	100.4890	0.000	1	102.0013	1.238	6	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CSiHH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CSiHH)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	101.6950	0.000	1	101.6950	0.000	1	102.0013	1.238	6	103.5709	6.211	11	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SCOO){1|H<1>,2|C<3>}	105.3050	0.000	1	105.3050	0.000	1	105.3050	0.000	1	105.3050	0.000	1	104.0881	3.742	34	104.0881	3.742	34
952	490	727	0:SP3_SP2_SP3	S	C	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C(SC[5a]OO)(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C(SC[5a]OO)(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SCOO){1|H<1>,4|C<3>}	104.8148	1.699	4	104.8148	2.887	4	104.8148	2.887	4	104.8148	2.887	4	104.0881	3.742	34	104.0881	3.742	34
952	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:1:	3:4:3:2:	3:3:4:	C[6]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:N-2:	C[6]-3:C[6]-3:S-4:	S(C[6]C[6]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C[6](C[6]C[6]H)2(SCOO)	S(C[6]C[6]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C[6](C[6]C[6]H)2(SCOO){1|C<3>,2|H<1>}	110.7400	0.000	1	110.7400	0.000	1	110.7400	0.000	1	110.7400	0.000	1	107.2520	5.628	4	107.2520	5.628	4
952	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:1:	4:1:1:1:	3:3:4:	C[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-3:C[6]-3:S-4:	S(C[6]C[6]2)(CF3)(O)2	C(SC[6]OO)(F)3	C[6](C[6]C[6]O)(C[6]C[6]P)(SCOO)	S(C[6]C[6]2)(CF3)(O)2	C(SC[6]OO)(F)3	C[6](C[6]C[6]O)(C[6]C[6]P)(SCOO){1|C<3>,2|H<1>}	106.6110	0.000	1	106.6110	0.000	1	106.6110	0.000	1	106.6110	0.000	1	107.2520	5.628	4	107.2520	5.628	4
952	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:1:	4:1:1:1:	3:4:4:	C[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-3:C[6]-4:S-4:	S(C[6]C[6]2)(CH3)(O)2	C(SC[6]OO)(H)3	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SCOO)	S(C[6]C[6]2)(CH3)(O)2	C(SC[6]OO)(H)3	C[6](C[6]C[6,6a]N)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>}	106.1860	0.000	1	106.1860	0.000	1	106.1860	0.000	1	106.1860	0.000	1	107.2520	5.628	4	107.2520	5.628	4
952	490	762	0:SP3_SP2_SP3	S	C	C[6]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6]-3:N[6]-3:S-4:	S(C[6]C[6]N[6])(CCHH)(O)2	C(SC[6]OO)(CH3)(H)2	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]O)(SCOO)	S(C[6]C[6]N[6])(CCHH)(O)2	C(SC[6]OO)(CH3)(H)2	C[6](C[6]C[6a]N[6])(N[6]C[6,6a]O)(SCOO){1|O<1>,4|C<3>}	105.4710	0.000	1	105.4710	0.000	1	105.4710	0.000	1	105.4710	0.000	1	107.2520	5.628	4	107.2520	5.628	4
952	490	790	0:SP3_SP-NON_SP3	S	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:O-1:O-1:	S-4:C-4:F-1:F-1:	S-4:	S(CCFF)(Cl)(O)2	C(SClOO)(CCFF)(F)2	Cl(SCOO)	S(CCFF)(Cl)(O)2	C(SClOO)(CCFF)(F)2	Cl(SCOO)	98.0536	0.932	2	98.0536	0.868	2	98.0536	0.868	2	98.0536	0.868	2	98.0536	0.868	2	98.0536	0.868	2
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:S-4:	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SCOO)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SCOO){1|H<1>,2|C<3>}	103.4260	0.000	1	103.4260	0.000	1	103.4260	0.000	1	103.4785	0.006	2	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:S-4:	S(N[5a]C[5a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(SCOO)	S(N[5a]C[5a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(SCOO){2|C<4>}	103.5310	0.000	1	103.5310	0.000	1	103.5310	0.000	1	103.4785	0.006	2	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5a]-3:C[5a]-3:S-4:	S(N[5a]C[5a]2)(CF3)(O)2	C(SN[5a]OO)(F)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO)	S(N[5a]C[5a]2)(CF3)(O)2	C(SN[5a]OO)(F)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO){1|N<3>}	101.0310	0.000	1	101.0310	0.000	1	101.0310	0.000	1	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	103.2835	0.657	2	103.5630	0.538	4	103.5630	0.538	4	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,3|C<3>,3|H<1>}	103.1830	0.000	1	103.5630	0.538	4	103.5630	0.538	4	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	104.5020	0.000	1	103.5630	0.538	4	103.5630	0.538	4	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO){1|H<1>,4|C<3>}	103.1210	0.000	1	103.1210	0.000	1	103.9943	0.581	3	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	104.4310	0.134	2	104.4310	0.018	2	103.9943	0.581	3	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO){1|C<4>,1|H<1>,2|C<3>}	103.2800	0.000	1	103.2800	0.000	1	103.6379	0.471	8	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO){1|H<1>,3|C<3>}	104.7180	0.000	1	104.7180	0.000	1	103.6379	0.471	8	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	103.2637	0.625	3	103.2637	0.391	3	103.6379	0.471	8	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO){1|H<1>,1|N<3>,2|C<3>}	104.2800	0.000	1	104.2800	0.000	1	103.6379	0.471	8	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO){1|H<1>,3|C<3>}	103.5170	0.600	2	103.5170	0.360	2	103.6379	0.471	8	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-4:	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]C[5,5a]H)2(SCOO)	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]C[5,5a]H)2(SCOO){1|C<3>,1|C<4>}	103.6990	0.000	1	103.6990	0.000	1	103.9575	0.134	2	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:S-4:	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]C[5a]C)2(SCOO)	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]C[5a]C)2(SCOO){1|C<3>,1|H<1>}	104.2160	0.000	1	104.2160	0.000	1	103.9575	0.134	2	103.5713	0.796	18	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP2_SP3	S	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	101.9910	0.000	1	101.9910	0.000	1	101.9910	0.000	1	101.9910	0.000	1	103.4872	0.795	21	103.4872	0.795	21
952	490	813	0:SP3_SP3_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:S-4:	S(N[5a]C[5a]O[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO)	S(N[5a]C[5a]O[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO){1|N<2>}	106.2080	0.000	1	106.2080	0.000	1	106.2080	0.000	1	106.2080	0.000	1	104.5936	0.625	8	104.5936	0.625	8
952	490	813	0:SP3_SP3_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO){1|H<1>,1|O<2>,5|C<3>}	104.4262	0.361	4	104.4262	0.131	4	104.5096	0.133	5	104.3630	0.233	7	104.5936	0.625	8	104.5936	0.625	8
952	490	813	0:SP3_SP3_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	104.8430	0.000	1	104.8430	0.000	1	104.5096	0.133	5	104.3630	0.233	7	104.5936	0.625	8	104.5936	0.625	8
952	490	813	0:SP3_SP3_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|C<4>,1|H<1>,4|C<3>}	104.4910	0.000	1	103.9965	0.489	2	103.9965	0.489	2	104.3630	0.233	7	104.5936	0.625	8	104.5936	0.625	8
952	490	813	0:SP3_SP3_SP3	S	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|H<1>,1|N<2>,4|C<3>}	103.5020	0.000	1	103.9965	0.489	2	103.9965	0.489	2	104.3630	0.233	7	104.5936	0.625	8	104.5936	0.625	8
952	490	818	0:SP3_SP2_SP3	S	C	C[5,6]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5,6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:S-4:	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C(SC[5,6]OO)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SCOO)	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C(SC[5,6]OO)(H)3	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(SCOO){1|C<4>,5|H<1>}	103.1940	0.000	1	103.1940	0.000	1	103.1940	0.000	1	103.1940	0.000	1	103.1940	0.000	1	106.7001	7.490	9
952	490	818	0:SP3_SP2_SP3	S	C	C[5]	3:4:1:1:	3:4:1:1:	4:2:4:	C[5]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[5]-4:N[5]-2:S-4:	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5](C[5]C[5]HH)(N[5]O[5])(SCOO)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5](C[5]C[5]HH)(N[5]O[5])(SCOO){2|C<4>}	105.1745	0.002	2	105.1745	0.000	2	105.1745	0.000	2	105.1745	0.000	2	107.1384	6.584	8	106.7001	7.490	9
952	490	818	0:SP3_SP2_SP3	S	C	C[5]	3:4:1:1:	4:1:1:1:	4:3:4:	C[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:S-4:	S(C[5]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(SCOO)	S(C[5]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	C[5](C[5]C[5]HH)(C[5]C[5]H)(SCOO){1|C<4>,1|S<4>,2|H<1>}	103.6480	0.000	1	103.6480	0.000	1	103.6480	0.000	1	103.6480	0.000	1	107.1384	6.584	8	106.7001	7.490	9
952	490	818	0:SP3_SP2_SP3	S	C	C[5]	3:4:4:3:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-4:	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	C[5](C[5]C[5]H)2(SC3)	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	C[5](C[5]C[5]H)2(SC3){2|H<1>}	109.4790	1.090	2	109.4790	1.189	2	109.4790	1.189	2	109.4790	1.189	2	107.1384	6.584	8	106.7001	7.490	9
952	490	818	0:SP3_SP2_SP3	S	C	C[5]	3:4:4:4:	4:1:1:1:	3:3:4:	C[5]-3:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	C[5]-3:C[5]-3:S-4:	S(C[5]C[5]2)(CH3)3	C(SC[5]CC)(H)3	C[5](C[5]C[5]H)2(SC3)	S(C[5]C[5]2)(CH3)3	C(SC[5]CC)(H)3	C[5](C[5]C[5]H)2(SC3){2|H<1>}	108.0507	2.403	3	108.0507	5.775	3	108.0507	5.775	3	108.0507	5.775	3	107.1384	6.584	8	106.7001	7.490	9
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:1:1:1:	4:	C-4:F-1:F-1:F-1:	S-4:O-1:O-1:O-1:	S-4:	S(CO3)(F)3	C(SF3)(O)3	F(SCFF)	S(CO3)(F)3	C(SF3)(O)3	F(SCFF)	103.0350	2.008	9	103.0350	4.033	9	103.0350	4.033	9	103.0350	4.033	9	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CC[5]HH)(SFOO)(H)2	F(SCOO)	S(CCHH)(F)(O)2	C(CC[5]HH)(SFOO)(H)2	F(SCOO)	99.7477	0.000	1	99.7477	0.000	1	102.0921	5.999	8	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CC[6a]CH)(SFOO)(H)2	F(SCOO)	S(CCHH)(F)(O)2	C(CC[6a]CH)(SFOO)(H)2	F(SCOO)	103.4040	0.000	1	103.4040	0.000	1	102.0921	5.999	8	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CC[6a]C[5]H)(SFOO)(H)2	F(SCOO)	S(CCHH)(F)(O)2	C(CC[6a]C[5]H)(SFOO)(H)2	F(SCOO)	105.2790	0.000	1	105.2790	0.000	1	102.0921	5.999	8	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CN[5]HH)(SFOO)(H)2	F(SCOO)	S(CCHH)(F)(O)2	C(CN[5]HH)(SFOO)(H)2	F(SCOO)	105.0290	0.000	1	105.0290	0.000	1	102.0921	5.999	8	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CN[6]HH)(SFOO)(H)2	F(SCOO)	S(CCHH)(F)(O)2	C(CN[6]HH)(SFOO)(H)2	F(SCOO)	100.8192	1.781	4	100.8192	3.172	4	102.0921	5.999	8	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]N[5]H)(SFOO)(H)2	F(SCOO)	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]N[5]H)(SFOO)(H)2	F(SCOO)	102.3370	0.000	1	102.3370	0.000	1	106.7485	38.923	2	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]O[5]H)(SFOO)(H)2	F(SCOO)	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]O[5]H)(SFOO)(H)2	F(SCOO)	111.1600	0.000	1	111.1600	0.000	1	106.7485	38.923	2	103.0234	12.845	10	97.9399	70.820	27	97.9399	70.820	27
952	490	830	0:SP3_SP-NON_SP3	S	C	F	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:F-1:F-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NC)(F)2	C(SFFN)(F)3	F(SCFN)	S(CF3)(NC)(F)2	C(SFFN)(F)3	F(SCFN)	85.8536	2.163	8	85.8536	4.681	8	85.8536	4.681	8	85.8536	4.681	8	97.9399	70.820	27	97.9399	70.820	27
952	490	856	0:SP3_SP2_SP3	S	C	N[6,6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6,6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6,6]-4:C[6,6]-4:S-4:	S(N[6,6]C[6,6]2)(CF3)(O)2	C(SN[6,6]OO)(F)3	N[6,6](C[6,6]C[6]2H)2(SCOO)	S(N[6,6]C[6,6]2)(CF3)(O)2	C(SN[6,6]OO)(F)3	N[6,6](C[6,6]C[6]2H)2(SCOO){2|N<3>,8|H<1>}	103.7075	0.462	2	103.7075	0.213	2	103.7075	0.213	2	103.7075	0.213	2	103.7075	0.213	2	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	3:4:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO){2|H<1>,4|C<3>}	107.7195	0.622	2	107.7195	0.386	2	107.7195	0.386	2	107.7195	0.386	2	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	3:3:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-3:C[6]-3:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6]H)2(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6]H)2(SCOO){1|C<3>,2|H<1>}	99.9035	0.000	1	102.1112	3.691	3	102.1112	3.691	3	102.1112	3.691	3	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	3:3:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-3:C[6]-3:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6]H)2(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6]H)2(SCOO){1|C<4>,2|H<1>}	103.2150	0.267	2	102.1112	3.691	3	102.1112	3.691	3	102.1112	3.691	3	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	3:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO)	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO){1|C<4>,1|H<1>,3|C<3>}	106.6360	0.000	1	106.6360	0.000	1	106.6360	0.000	1	106.6360	0.000	1	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:3:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6]C)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6]C)(SCOO){1|H<1>,2|C<3>}	107.3510	0.000	1	107.3510	0.000	1	105.3637	3.198	3	105.3637	3.198	3	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:3:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6]OO)(C[6]C[6]C)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6]OO)(C[6]C[6]C)(SCOO){2|C<4>,2|O<2>}	104.8560	0.000	1	104.8560	0.000	1	105.3637	3.198	3	105.3637	3.198	3	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:3:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SCOO){1|H<1>,5|C<3>}	103.8840	0.000	1	103.8840	0.000	1	105.3637	3.198	3	105.3637	3.198	3	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6]HH)2(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6]HH)2(SCOO){1|N<3>,2|C<4>,2|H<1>}	105.0773	0.860	3	105.0773	0.740	3	105.2680	2.327	6	105.2680	2.327	6	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO){3|C<3>}	105.2380	0.000	1	105.2380	0.000	1	105.2680	2.327	6	105.2680	2.327	6	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO){5|C<3>}	107.7900	0.000	1	107.7900	0.000	1	105.2680	2.327	6	105.2680	2.327	6	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){1|C<4>,1|N<3>,3|H<1>}	103.3480	0.000	1	103.3480	0.000	1	105.2680	2.327	6	105.2680	2.327	6	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP2_SP3	S	C	N[6]	3:4:1:1:	4:4:4:4:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6,6]-4:C[6]-4:S-4:	S(N[6]C[6,6]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(SCOO)	S(N[6]C[6,6]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(SCOO){2|C<4>,2|O<2>,4|H<1>}	108.2245	1.511	2	108.2245	2.283	2	108.2245	2.283	2	108.2245	2.283	2	105.4445	5.553	17	105.2617	5.248	19
952	490	856	0:SP3_SP3_SP3	S	C	N[6,6]	3:4:4:4:	4:1:1:1:	5:4:4:	N[6,6]-3:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	Nb[3x6]-5:C[6,6]-4:S-4:	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	C(SN[6,6]CC)(H)3	N[6,6](Nb[3x6]N[3x6]N[6,6]NO)(C[6,6]C[3x6]HH)(SC3)	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	C(SN[6,6]CC)(H)3	N[6,6](Nb[3x6]N[3x6]N[6,6]NO)(C[6,6]C[3x6]HH)(SC3){1|Si<4>,2|C<3>,2|C<4>}	110.4093	0.943	3	110.4093	0.889	3	110.4093	0.889	3	110.4093	0.889	3	110.4093	0.889	3	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO){1|C<4>,2|C<3>,3|H<1>}	104.3000	0.000	1	104.3000	0.000	1	104.3000	0.000	1	104.3000	0.000	1	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	3:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO){1|C<4>,2|C<3>,3|H<1>}	107.0070	1.192	2	107.0070	1.421	2	107.0070	1.421	2	107.0070	1.421	2	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:3:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SCOO){2|C<4>,2|H<1>}	106.4290	0.000	1	106.4290	0.000	1	106.4290	0.000	1	106.4290	0.000	1	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6]HH)2(SCOO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	N[6](C[6]C[6,6]HH)2(SCOO){1|N<3>,2|C<4>,2|H<1>}	104.7630	0.000	1	104.7630	0.000	1	104.7630	0.000	1	106.5383	4.381	7	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO){1|C<3>,1|N<3>,2|H<1>}	102.6980	0.000	1	102.6980	0.000	1	106.8342	4.522	6	106.5383	4.381	7	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SCOO){1|H<1>,1|N<3>,4|C<3>}	108.6420	0.000	1	108.6420	0.000	1	106.8342	4.522	6	106.5383	4.381	7	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>}	107.0490	0.000	1	107.0490	0.000	1	106.8342	4.522	6	106.5383	4.381	7	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6]HH)2(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>}	107.7915	0.559	2	107.5387	0.348	3	106.8342	4.522	6	106.5383	4.381	7	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:1:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6]HH)2(SCOO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	N[6](C[6]C[6]HH)2(SCOO){1|N<4>,4|H<1>}	107.0330	0.000	1	107.5387	0.348	3	106.8342	4.522	6	106.5383	4.381	7	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CCHH)(O)2	C(CC[6a]HH)(SN[6]OO)(H)2	N[6](C[6]C[6]HH)2(SCOO)	S(N[6]C[6]2)(CCHH)(O)2	C(CC[6a]HH)(SN[6]OO)(H)2	N[6](C[6]C[6]HH)2(SCOO){1|O<2>,4|H<1>}	106.3380	0.000	1	106.3380	0.000	1	107.9055	4.914	2	107.9055	4.914	2	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CCHH)(O)2	C(CN[6]HH)(SN[6]OO)(H)2	N[6](C[6]N[6,6]HH)2(SCOO)	S(N[6]C[6]2)(CCHH)(O)2	C(CN[6]HH)(SN[6]OO)(H)2	N[6](C[6]N[6,6]HH)2(SCOO){1|S<4>,2|C<4>}	109.4730	0.000	1	109.4730	0.000	1	107.9055	4.914	2	107.9055	4.914	2	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:4:3:1:	4:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:S-4:	S(N[6]C[6]2)(CCCH)(O)2	C(SN[6]OO)(CCHH)(CCH)(H)	N[6](C[6]C[6]HH)2(SCOO)	S(N[6]C[6]2)(CCCH)(O)2	C(SN[6]OO)(CCHH)(CCH)(H)	N[6](C[6]C[6]HH)2(SCOO){1|O<2>,4|H<1>}	109.3390	0.000	1	109.3390	0.000	1	109.3390	0.000	1	109.3390	0.000	1	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	3:4:1:1:	4:4:4:4:	3:4:4:	N[6]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6,6a]-3:C[6]-4:S-4:	S(N[6]C[6,6a]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SCOO)	S(N[6]C[6,6a]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SCOO){1|H<1>,1|O<2>,4|C<3>}	105.5730	0.000	1	105.5730	0.000	1	105.5730	0.000	1	105.5730	0.000	1	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N[6]-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	106.7400	0.000	1	106.7400	0.000	1	106.2870	0.154	3	106.2870	0.154	3	106.6719	2.987	18	107.2059	4.423	21
952	490	856	0:SP3_SP3_SP3	S	C	N[6]	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N[6]-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	N[6](C[6]C[6]HH)2(SCOO)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>}	106.0605	0.021	2	106.0605	0.000	2	106.2870	0.154	3	106.2870	0.154	3	106.6719	2.987	18	107.2059	4.423	21
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	N-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	103.4235	0.168	2	103.4235	0.028	2	103.0362	1.513	12	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	N-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	102.9952	1.644	6	102.9952	2.704	6	103.0362	1.513	12	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	N-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NN[6])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NN[6])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	102.9043	0.952	4	102.9043	0.906	4	103.0362	1.513	12	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	N-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.0835	0.467	2	107.0835	0.218	2	107.3535	0.659	6	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	N-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.9500	0.701	2	107.9500	0.492	2	107.3535	0.659	6	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	N-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NP[5])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NP[5])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.0270	1.230	2	107.0270	1.514	2	107.3535	0.659	6	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OAs[4])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OAs[4])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.0635	0.643	4	106.0635	0.413	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[4])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[4])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	105.9595	0.528	2	105.9595	0.279	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[4x3,5,5,7x6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[4x3,5,5,7x6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.2195	1.774	2	106.2195	3.148	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[5,5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[5,5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	104.3365	1.308	4	104.3365	1.710	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	105.8440	0.536	2	105.8440	0.287	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.3565	0.699	4	106.3565	0.489	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.4948	1.106	4	106.4948	1.223	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[6,6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[6,6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.5590	1.250	2	106.5590	1.563	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OB[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	105.7350	0.836	2	105.7350	0.699	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.5200	0.734	14	106.5200	0.539	14	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OC[5a])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OC[5a])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	107.0865	1.546	2	107.0865	2.391	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.7057	0.889	12	106.7057	0.791	12	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.5339	1.103	140	106.5339	1.217	140	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	104.6865	0.489	4	104.6865	0.239	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(ONb[10x3])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(ONb[10x3])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	105.4935	1.175	2	105.4935	1.379	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(ONb[5,5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(ONb[5,5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	103.0850	1.073	2	103.0850	1.152	2	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OP[4])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OP[4])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	106.6815	1.050	4	106.6815	1.102	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	104.8810	0.370	8	104.8810	0.137	8	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	O(SCOO)	105.6235	0.578	4	105.6235	0.334	4	106.3233	1.350	218	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OB[3x6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OB[3x6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	108.8905	0.896	8	108.8905	0.802	8	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[4,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[4,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	109.7990	3.369	2	109.7990	11.348	2	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[5,5,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[5,5,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	109.6667	0.583	4	109.6667	0.340	4	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	109.5943	0.304	4	109.5943	0.092	4	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	109.9841	1.348	31	109.9841	1.818	31	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	109.3098	0.631	6	109.3098	0.398	6	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	109.3660	1.659	58	109.3660	2.753	58	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	110.0728	1.550	40	110.0728	2.402	40	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(ON[5])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	S(ON[5])(CH3)(O)2	C(SO3)(H)3	O(SCOO)	110.6825	0.098	2	110.6825	0.010	2	109.6815	2.260	155	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:	S-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(SC[6])(CH3)(O)2	C(SOOS)(H)3	O(SCOS)	S(SC[6])(CH3)(O)2	C(SOOS)(H)3	O(SCOS)	108.8415	0.964	2	108.8415	0.929	2	108.8415	0.929	2	107.5760	4.954	393	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	4:	N-2:C-4:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(NC[6a])(CCFF)(O)2	C(CCFF)(SNOO)(F)2	O(SCNO)	S(NC[6a])(CCFF)(O)2	C(CCFF)(SNOO)(F)2	O(SCNO)	102.3870	0.252	2	102.3870	0.063	2	102.3870	0.063	2	107.6413	7.531	16	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	4:	N-2:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(NC[6])(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	O(SCNO)	S(NC[6])(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	O(SCNO)	108.1930	0.704	2	108.1930	0.496	2	107.7831	1.596	8	107.6413	7.531	16	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	4:	N-2:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(NC[6a])(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	O(SCNO)	S(NC[6a])(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	O(SCNO)	107.6465	1.430	6	107.6465	2.046	6	107.7831	1.596	8	107.6413	7.531	16	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	4:	O-2:C-4:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(OC[6a])(CCFF)(O)2	C(CCFF)(SO3)(F)2	O(SCOO)	S(OC[6a])(CCFF)(O)2	C(CCFF)(SO3)(F)2	O(SCOO)	106.0805	0.541	2	106.0805	0.293	2	106.0805	0.293	2	107.6413	7.531	16	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	4:	O-2:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(OC[6a])(CCHH)(O)2	C(CC[6a]HH)(SO3)(H)2	O(SCOO)	S(OC[6a])(CCHH)(O)2	C(CC[6a]HH)(SO3)(H)2	O(SCOO)	110.7653	0.846	4	110.7653	0.716	4	110.7653	0.716	4	107.6413	7.531	16	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:4:4:	4:	N-2:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(NC[5])(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(NC[5])(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	109.5975	0.213	2	109.5975	0.045	2	109.1032	1.194	6	109.1382	0.873	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:4:4:	4:	N-2:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(NC[6])(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(NC[6])(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	108.8560	1.315	4	108.8560	1.730	4	109.1032	1.194	6	109.1382	0.873	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:4:4:	4:	O-2:C-4:O-1:O-1:	C-4:C-4:C-4:S-4:	S-4:	S(OC[6])(CC3)(O)2	C(CH3)3(SO3)	O(SCOO)	S(OC[6])(CC3)(O)2	C(CH3)3(SO3)	O(SCOO)	109.2435	0.334	2	109.2435	0.112	2	109.2435	0.112	2	109.1382	0.873	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:2:1:	4:1:1:1:	4:	O-2:C-4:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	O(SCNO)	105.3340	0.000	1	105.3340	0.000	1	105.3340	0.000	1	106.7585	4.058	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:2:1:	4:1:1:1:	4:	O-2:C-4:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	C(SO3)(F)3	O(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	C(SO3)(F)3	O(SCOO)	108.1830	0.000	1	108.1830	0.000	1	108.1830	0.000	1	106.7585	4.058	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	2:4:4:1:	4:1:1:1:	4:	N-2:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	O(SCCN)	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	O(SCCN)	108.2645	1.462	2	108.2645	2.136	2	108.2645	2.136	2	108.2645	2.136	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:2:4:1:	4:1:1:1:	4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	105.2030	0.000	1	105.2030	0.000	1	109.9225	6.464	6	109.9225	6.464	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:2:4:1:	4:1:1:1:	4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	111.3915	0.162	4	111.3915	0.026	4	109.9225	6.464	6	109.9225	6.464	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:2:4:1:	4:1:1:1:	4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	108.7660	0.000	1	108.7660	0.000	1	109.9225	6.464	6	109.9225	6.464	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:2:4:1:	4:4:4:4:	4:	C[6a]-3:N-2:C-4:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C(SC[6a]NO)(CH3)3	O(SC[6a]CN)	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C(SC[6a]NO)(CH3)3	O(SC[6a]CN)	109.6500	0.071	2	109.6500	0.005	2	109.6500	0.005	2	109.6500	0.005	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:3:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(SC[6a]OO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(SC[6a]OO)(H)	O(SC[6a]CO)	108.6658	1.539	4	108.6658	2.368	4	108.6658	2.368	4	108.6658	2.368	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:3:4:3:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C[6a]-3:S-4:C-3:	S-4:	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	O(SC[6a]CO)	107.2668	4.195	4	107.2668	17.595	4	107.2668	17.595	4	107.2668	17.595	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[5]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	O(SC[5]CO)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	O(SC[5]CO)	107.9525	1.292	4	107.9525	1.668	4	107.9525	1.668	4	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	O(SC[6a]CO)	107.3220	0.363	2	107.3220	0.132	2	107.9607	0.664	4	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.5995	0.479	2	108.5995	0.229	2	107.9607	0.664	4	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	108.5694	0.698	10	108.5694	0.487	10	107.8960	0.901	32	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	107.5657	0.953	12	107.5657	0.909	12	107.8960	0.901	32	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	107.1358	1.228	4	107.1358	1.509	4	107.8960	0.901	32	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	107.4895	0.327	2	107.4895	0.107	2	107.8960	0.901	32	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	O(SC[6a]CO)	108.3455	0.059	2	108.3455	0.003	2	107.8960	0.901	32	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.9890	0.085	2	107.9890	0.007	2	107.8960	0.901	32	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]N[6])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]N[6])(SC[6a]OO)(H)2	O(SC[6a]CO)	106.9970	1.775	2	106.9970	3.150	2	106.9970	3.150	2	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:F-1:H-1:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	O(SC[6a]CO)	108.1895	1.863	2	108.1895	3.472	2	108.1895	3.472	2	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	109.7015	3.795	2	109.7015	14.402	2	108.6741	2.026	42	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.2206	1.245	22	108.2206	1.551	22	108.6741	2.026	42	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	109.0589	1.296	16	109.0589	1.680	16	108.6741	2.026	42	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]N[6a])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]N[6a])(SC[6a]OO)(H)2	O(SC[6a]CO)	109.5560	0.571	2	109.5560	0.326	2	108.6741	2.026	42	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	N[5]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	O(SN[5]CO)	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	O(SN[5]CO)	107.4892	1.096	4	107.4892	1.201	4	107.4892	1.201	4	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	O(SN[6]CO)	107.5460	1.597	2	107.5460	2.549	2	107.3778	1.904	6	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(N[6]C[6]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	O(SN[6]CO)	S(N[6]C[6]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	O(SN[6]CO)	107.2938	1.515	4	107.2938	2.295	4	107.3778	1.904	6	108.1795	1.679	96	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:2:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:S-2:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	O(SC[6a]CO)	108.2015	1.039	2	108.2015	1.079	2	108.2015	1.079	2	108.2015	1.079	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	O(SC[6a]CO)	107.8125	0.128	8	107.8125	0.016	8	107.9835	0.585	10	108.0388	0.864	12	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	O(SC[6a]CO)	108.6675	1.995	2	108.6675	3.979	2	107.9835	0.585	10	108.0388	0.864	12	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:N-3:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	O(SC[6a]CO)	108.3155	2.013	2	108.3155	4.053	2	108.3155	4.053	2	108.0388	0.864	12	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:3:2:	4:	C[6]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:N-2:	S-4:	S(C[6]C[6]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	O(SC[6]CO)	S(C[6]C[6]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	O(SC[6]CO)	105.6040	2.554	2	105.6040	6.523	2	105.6040	6.523	2	105.6403	4.252	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:3:2:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:N-2:	S-4:	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	O(SC[6a]CO)	105.6585	2.216	4	105.6585	4.911	4	105.6585	4.911	4	105.6403	4.252	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	108.5420	2.044	2	108.5420	4.176	2	108.5420	4.176	2	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:C-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	O(SC[6a]CO)	107.1640	0.703	2	107.1640	0.494	2	107.1640	0.494	2	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	107.1127	0.780	6	107.1127	0.609	6	106.8503	0.588	10	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5a]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	106.4567	0.636	4	106.4567	0.405	4	106.8503	0.588	10	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	O(SC[6a]CO)	108.3465	0.018	2	108.3465	0.000	2	108.3465	0.000	2	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	107.9980	0.276	2	107.9980	0.076	2	108.3354	0.639	20	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	O(SC[6a]CO)	108.2375	0.873	2	108.2375	0.763	2	108.3354	0.639	20	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	107.7945	1.414	2	107.7945	1.998	2	108.3354	0.639	20	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	108.4749	0.794	14	108.4749	0.630	14	108.3354	0.639	20	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:S-4:F-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	O(SC[6a]CO)	106.6205	0.937	8	106.6205	0.877	8	106.6205	0.877	8	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	N[5]-3:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C(N[5]C[5]2)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C(N[5]C[5]2)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	107.6375	0.070	2	107.6375	0.005	2	107.6375	0.005	2	107.6425	1.234	46	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	3:4:4:2:	4:	C[6a]-3:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:C-2:	S-4:	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]CC)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(CN)	O(SC[6a]CO)	106.5350	0.643	4	106.5350	0.413	4	106.5350	0.413	4	106.5350	0.413	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CBrS)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	S(CBrS)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	104.1748	0.326	4	104.1748	0.106	4	103.2080	1.361	12	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CC[6a]S)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	S(CC[6a]S)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	102.1773	0.829	4	102.1773	0.687	4	103.2080	1.361	12	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CP[5]C)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	S(CP[5]C)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	103.2720	1.236	4	103.2720	1.528	4	103.2080	1.361	12	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[5]C)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[5]C)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.6631	0.493	8	108.6631	0.243	8	108.5240	0.337	26	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.4278	0.513	8	108.4278	0.263	8	108.5240	0.337	26	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[6a]C)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[6a]C)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.4896	0.717	10	108.4896	0.515	10	108.5240	0.337	26	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5,6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C(SC[5,6]OO)(H)3	O(SC[5,6]CO)	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C(SC[5,6]OO)(H)3	O(SC[5,6]CO)	108.6780	0.296	2	108.6780	0.087	2	108.6780	0.087	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	S(C[5]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	108.7900	0.608	2	108.7900	0.370	2	108.7900	0.370	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	107.7455	0.623	4	107.7455	0.388	4	108.2634	1.707	18	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	107.9398	0.270	4	107.9398	0.073	4	108.2634	1.707	18	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5a]C[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	S(C[5a]C[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	107.4160	1.010	2	107.4160	1.020	2	108.2634	1.707	18	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5a]C[5a]N[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	S(C[5a]C[5a]N[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	107.6615	0.557	4	107.6615	0.310	4	108.2634	1.707	18	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	O(SC[5a]CO)	110.1308	1.567	4	110.1308	2.454	4	108.2634	1.707	18	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(C[6]C[6]2)(CF3)(O)2	C(SC[6]OO)(F)3	O(SC[6]CO)	S(C[6]C[6]2)(CF3)(O)2	C(SC[6]OO)(F)3	O(SC[6]CO)	104.0375	1.317	2	104.0375	1.735	2	104.0375	1.735	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6]C[6]2)(CH3)(O)2	C(SC[6]OO)(H)3	O(SC[6]CO)	S(C[6]C[6]2)(CH3)(O)2	C(SC[6]OO)(H)3	O(SC[6]CO)	107.6625	0.012	2	107.6625	0.000	2	107.6625	0.000	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:Br-1:Br-1:H-1:	S-4:	S(C[6a]C[6a]2)(CBr2H)(O)2	C(SC[6a]OO)(Br)2(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBr2H)(O)2	C(SC[6a]OO)(Br)2(H)	O(SC[6a]CO)	106.8990	3.394	2	106.8990	11.520	2	106.8990	11.520	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:Cl-1:Cl-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	O(SC[6a]CO)	106.7605	1.760	4	106.7605	3.096	4	107.0681	2.784	8	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:Cl-1:Cl-1:H-1:	S-4:	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	O(SC[6a]CO)	107.3757	1.774	4	107.3757	3.148	4	107.0681	2.784	8	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C(SC[6a]OO)(F)3	O(SC[6a]CO)	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C(SC[6a]OO)(F)3	O(SC[6a]CO)	105.6045	4.508	2	105.6045	20.320	2	105.1026	3.597	8	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	O(SC[6a]CO)	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	O(SC[6a]CO)	104.9353	0.915	6	104.9353	0.837	6	105.1026	3.597	8	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	108.2590	1.166	4	108.2590	1.359	4	108.4780	0.709	270	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	108.2656	0.990	8	108.2656	0.979	8	108.4780	0.709	270	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	108.4296	0.802	244	108.4296	0.643	244	108.4780	0.709	270	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	O(SC[6a]CO)	109.5058	0.762	14	109.5058	0.580	14	108.4780	0.709	270	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:H-1:I-1:I-1:	S-4:	S(C[6a]C[6a]2)(CHII)(O)2	C(SC[6a]OO)(H)(I)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHII)(O)2	C(SC[6a]OO)(H)(I)2	O(SC[6a]CO)	107.5612	1.948	6	107.5612	3.794	6	107.5612	3.794	6	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NB[5]S)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NB[5]S)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	104.9900	0.774	4	104.9900	0.599	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[5a]C)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[5a]C)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	104.9165	0.967	2	104.9165	0.934	2	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]2)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]2)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	104.4117	0.875	4	104.4117	0.765	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	103.9269	1.037	12	103.9269	1.075	12	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]C[6])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]C[6])(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	104.7610	0.827	2	104.7610	0.684	2	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]H)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]H)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	103.9688	0.852	4	103.9688	0.726	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]Pd)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]Pd)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	101.8270	0.614	4	101.8270	0.377	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]Rh)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]Rh)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	102.3530	0.911	16	102.3530	0.830	16	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NC[6a]S)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NC[6a]S)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	106.2713	0.937	6	106.2713	0.879	6	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NIrC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NIrC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	101.8651	1.108	22	101.8651	1.227	22	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NNiC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NNiC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	102.4160	0.476	4	102.4160	0.226	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NPdH)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NPdH)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	101.9490	0.390	2	101.9490	0.152	2	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NRhC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NRhC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	102.0363	1.019	6	102.0363	1.039	6	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NRuC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NRuC)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	101.9912	1.354	4	101.9912	1.835	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(NSbH)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	S(NSbH)(CF3)(O)2	C(SNOO)(F)3	O(SCNO)	102.9352	1.476	4	102.9352	2.177	4	103.0111	2.641	96	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[3x6]S)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[3x6]S)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.9165	1.446	4	108.9165	2.090	4	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.9750	1.007	6	107.9750	1.014	6	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.3334	1.031	16	108.3334	1.063	16	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5]Pd)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5]Pd)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	106.4360	0.747	2	106.4360	0.558	2	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.3978	0.586	16	108.3978	0.344	16	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5a]C[6])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5a]C[6])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.9938	0.519	4	107.9938	0.270	4	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.4819	0.709	12	108.4819	0.503	12	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	109.6139	0.635	7	109.6139	0.404	7	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6]2)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6]2)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.7115	0.920	2	107.7115	0.846	2	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.7357	0.830	6	107.7357	0.689	6	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.3471	0.845	8	108.3471	0.714	8	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.0940	1.197	57	108.0940	1.432	57	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a]C[4])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a]C[4])(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.7790	0.188	2	107.7790	0.035	2	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.4246	0.831	47	108.4246	0.690	47	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a]Ru)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a]Ru)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.4550	0.066	2	107.4550	0.004	2	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NC[6a]S)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NC[6a]S)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	109.1860	0.310	4	109.1860	0.096	4	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NClS)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NClS)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	110.2925	0.400	4	110.2925	0.160	4	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NIrC)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NIrC)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	105.4860	0.664	9	105.4860	0.441	9	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NSiH)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NSiH)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	107.1605	0.145	4	107.1605	0.021	4	108.1956	1.376	212	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[3]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[3]C[3]2)(CH3)(O)2	C(SN[3]OO)(H)3	O(SN[3]CO)	S(N[3]C[3]2)(CH3)(O)2	C(SN[3]OO)(H)3	O(SN[3]CO)	109.6605	1.153	2	109.6605	1.330	2	109.6605	1.330	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[4]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[4]C[4]2)(CH3)(O)2	C(SN[4]OO)(H)3	O(SN[4]CO)	S(N[4]C[4]2)(CH3)(O)2	C(SN[4]OO)(H)3	O(SN[4]CO)	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	O(SN[5]CO)	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	O(SN[5]CO)	104.5740	0.817	8	104.5740	0.667	8	104.5537	1.111	14	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(N[5]C[5,6a]C[5])(CF3)(O)2	C(SN[5]OO)(F)3	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CF3)(O)2	C(SN[5]OO)(F)3	O(SN[5]CO)	105.1500	0.496	2	105.1500	0.246	2	104.5537	1.111	14	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	O(SN[5]CO)	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	O(SN[5]CO)	104.2150	1.668	4	104.2150	2.782	4	104.5537	1.111	14	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	108.3085	0.187	2	108.3085	0.035	2	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	107.8912	0.640	6	107.8912	0.410	6	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	108.2990	0.839	10	108.2990	0.704	10	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	108.4624	0.799	14	108.4624	0.639	14	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	108.7795	1.319	2	108.7795	1.739	2	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	108.8988	0.866	12	108.8988	0.750	12	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	108.2992	1.043	58	108.2992	1.089	58	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5]C[5]N[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	S(N[5]C[5]N[5])(CH3)(O)2	C(SN[5]OO)(H)3	O(SN[5]CO)	109.4865	2.323	2	109.4865	5.396	2	108.3972	0.973	106	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(N[5a]C[5a]2)(CF3)(O)2	C(SN[5a]OO)(F)3	O(SN[5a]CO)	S(N[5a]C[5a]2)(CF3)(O)2	C(SN[5a]OO)(F)3	O(SN[5a]CO)	107.1585	0.455	2	107.1585	0.207	2	107.1585	0.207	2	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	109.1444	0.794	10	109.1444	0.630	10	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	109.5401	0.650	18	109.5401	0.422	18	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	109.4083	0.860	16	109.4083	0.740	16	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	110.3990	0.854	2	110.3990	0.730	2	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	109.2867	0.355	4	109.2867	0.126	4	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	110.0085	0.968	2	110.0085	0.937	2	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[5a]C[5a]O[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	S(N[5a]C[5a]O[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	O(SN[5a]CO)	110.6730	0.921	2	110.6730	0.848	2	109.5001	0.629	54	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[6,6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(N[6,6]C[6,6]2)(CF3)(O)2	C(SN[6,6]OO)(F)3	O(SN[6,6]CO)	S(N[6,6]C[6,6]2)(CF3)(O)2	C(SN[6,6]OO)(F)3	O(SN[6,6]CO)	104.7073	0.236	4	104.7073	0.056	4	104.7073	0.056	4	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[6]-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	O(SN[6]CO)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	O(SN[6]CO)	104.8387	1.008	19	104.8387	1.017	19	104.8387	1.017	19	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	O(SN[6]CO)	108.0620	0.708	6	108.0620	0.502	6	108.3198	0.579	25	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:1:1:1:	4:	N[6]-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	O(SN[6]CO)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	O(SN[6]CO)	108.4012	0.777	19	108.4012	0.603	19	108.3198	0.579	25	107.5780	4.808	893	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:2:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-2:F-1:H-1:	S-4:	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(SC[5a]OO)(CC)(F)(H)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(SC[5a]OO)(CC)(F)(H)	O(SC[5a]CO)	106.9110	0.803	2	106.9110	0.645	2	106.9110	0.645	2	107.2395	2.068	22	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:2:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-2:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC)(H)2	O(SC[6a]CO)	107.2915	0.742	2	107.2915	0.550	2	107.2915	0.550	2	107.2395	2.068	22	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:2:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:N-2:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC)(H)2	O(SC[6a]CO)	107.1884	1.540	16	107.1884	2.373	16	107.2702	2.470	18	107.2395	2.068	22	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:2:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:N-2:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC[4])(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC[4])(H)2	O(SC[6a]CO)	107.9245	2.330	2	107.9245	5.429	2	107.2702	2.470	18	107.2395	2.068	22	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCH)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCH)(H)2	O(SC[5a]CO)	109.4742	0.381	8	109.4742	0.145	8	109.2359	1.439	10	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6a]O)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6a]O)(H)2	O(SC[5a]CO)	108.2825	3.109	2	108.2825	9.667	2	109.2359	1.439	10	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:Cl-1:Cl-1:	S-4:	S(C[6a]C[6a]2)(CCl2C)(O)2	C(SC[6a]OO)(CCH)(Cl)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2C)(O)2	C(SC[6a]OO)(CCH)(Cl)2	O(SC[6a]CO)	105.5335	0.706	4	105.5335	0.499	4	105.5335	0.499	4	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CB[5]C)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CB[5]C)(H)2	O(SC[6a]CO)	108.0015	1.114	2	108.0015	1.240	2	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	O(SC[6a]CO)	107.9642	1.011	10	107.9642	1.023	10	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCF)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCF)(H)2	O(SC[6a]CO)	108.5650	0.352	2	108.5650	0.124	2	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	O(SC[6a]CO)	108.2147	0.390	4	108.2147	0.152	4	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	O(SC[6a]CO)	107.6022	1.323	4	107.6022	1.751	4	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	O(SC[6a]CO)	108.3347	1.054	6	108.3347	1.112	6	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCP)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCP)(H)2	O(SC[6a]CO)	108.3870	1.301	2	108.3870	1.693	2	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5,6]O)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5,6]O)(H)2	O(SC[6a]CO)	107.6117	1.666	6	107.6117	2.774	6	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	O(SC[6a]CO)	107.9613	1.288	12	107.9613	1.658	12	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	O(SC[6a]CO)	107.7945	1.566	18	107.7945	2.453	18	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]N)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]N)(H)2	O(SC[6a]CO)	107.7703	1.020	4	107.7703	1.040	4	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]O)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]O)(H)2	O(SC[6a]CO)	107.7321	1.475	22	107.7321	2.177	22	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCoC)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCoC)(H)2	O(SC[6a]CO)	108.3535	2.947	2	108.3535	8.682	2	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHN)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHN)(H)2	O(SC[6a]CO)	107.7150	0.711	2	107.7150	0.506	2	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CNO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CNO)(H)2	O(SC[6a]CO)	107.4950	1.923	2	107.4950	3.699	2	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	O(SC[6a]CO)	108.4035	0.935	8	108.4035	0.875	8	107.9233	1.645	106	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-3:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	O(SC[6a]CO)	108.0806	1.220	8	108.0806	1.488	8	108.0806	1.488	8	107.9610	1.871	128	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:2:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:S-2:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	O(SC[6a]CO)	108.2295	4.218	2	108.2295	17.791	2	108.2295	17.791	2	108.2295	17.791	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	O(SC[6a]CO)	107.5648	1.166	6	107.5648	1.360	6	107.2120	1.721	8	107.2120	1.721	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	O(SC[6a]CO)	106.1535	1.501	2	106.1535	2.254	2	107.2120	1.721	8	107.2120	1.721	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	O(SC[6a]CO)	107.8443	1.669	6	107.8443	2.786	6	107.6718	2.424	8	107.6718	2.424	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:3:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-3:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	O(SC[6a]CO)	107.1540	1.523	2	107.1540	2.320	2	107.6718	2.424	8	107.6718	2.424	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(CC[5]C)(CCFF)(O)2	C(CCFF)(SCOO)(F)2	O(SCCO)	S(CC[5]C)(CCFF)(O)2	C(CCFF)(SCOO)(F)2	O(SCCO)	104.3770	0.634	2	104.3770	0.401	2	104.3770	0.401	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	107.8853	1.210	6	107.8853	1.463	6	107.8853	1.463	6	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(CC[6a]C)(CCHH)(O)2	C(SCOO)(CH3)(H)2	O(SCCO)	S(CC[6a]C)(CCHH)(O)2	C(SCOO)(CH3)(H)2	O(SCCO)	108.2460	0.539	2	108.2460	0.290	2	108.2460	0.290	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[5a]OO)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[5a]OO)(H)2	O(SC[5a]CO)	108.8552	1.772	4	108.8552	3.140	4	109.1155	3.471	6	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	O(SC[5a]CO)	109.6360	2.669	2	109.6360	7.122	2	109.1155	3.471	6	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	C[5]-4:S-4:F-1:H-1:	S-4:	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	O(SC[5a]CO)	108.0870	2.635	2	108.0870	6.942	2	108.0870	6.942	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	O(SC[5a]CO)	109.6835	1.604	2	109.6835	2.574	2	109.6835	2.574	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	O(SC[5a]CO)	109.1675	0.165	2	109.1675	0.027	2	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	O(SC[5a]CO)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	O(SC[5a]CO)	108.7550	0.437	2	108.7550	0.191	2	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	O(SC[5a]CO)	109.9627	1.057	4	109.9627	1.118	4	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CC[5]HH)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CC[5]HH)(H)2	O(SC[5a]CO)	109.7858	0.619	4	109.7858	0.384	4	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	O(SC[5a]CO)	110.2330	1.332	2	110.2330	1.775	2	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CSiHH)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CSiHH)(H)2	O(SC[5a]CO)	109.6940	0.560	2	109.6940	0.314	2	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	O(SC[5a]CO)	109.5525	0.773	2	109.5525	0.597	2	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6]HH)(H)2	O(SC[5a]CO)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6]HH)(H)2	O(SC[5a]CO)	109.3910	0.871	2	109.3910	0.759	2	109.6290	0.607	20	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6]C[6]N[6])(CCHH)(O)2	C(SC[6]OO)(CH3)(H)2	O(SC[6]CO)	S(C[6]C[6]N[6])(CCHH)(O)2	C(SC[6]OO)(CH3)(H)2	O(SC[6]CO)	109.4935	1.654	2	109.4935	2.735	2	109.4935	2.735	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	O(SC[6a]CN)	104.8790	0.000	1	104.8790	0.000	1	104.8790	0.000	1	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:Cl-1:Cl-1:	S-4:	S(C[6a]C[6a]2)(CCl2C)(O)2	C(CC[6a]HN)(SC[6a]OO)(Cl)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCl2C)(O)2	C(CC[6a]HN)(SC[6a]OO)(Cl)2	O(SC[6a]CO)	105.4790	1.110	2	105.4790	1.232	2	105.4790	1.232	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:F-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCFH)(O)2	C(CC[6a]CH)(SC[6a]OO)(F)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFH)(O)2	C(CC[6a]CH)(SC[6a]OO)(F)(H)	O(SC[6a]CO)	107.5095	0.979	2	107.5095	0.959	2	107.5095	0.959	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6,6]HH)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6,6]HH)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.5312	1.367	4	107.5312	1.870	4	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.3105	2.396	2	107.3105	5.743	2	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2O)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2O)(SC[6a]OO)(H)2	O(SC[6a]CO)	109.7495	0.532	2	109.7495	0.284	2	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CC)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CC)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.5550	4.774	2	107.5550	22.795	2	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.3305	1.507	8	107.3305	2.270	8	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.6167	1.236	4	107.6167	1.528	4	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.2855	2.043	2	107.2855	4.173	2	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HH)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HH)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.6185	0.575	6	108.6185	0.330	6	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HO)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HO)(SC[6a]OO)(H)2	O(SC[6a]CO)	106.9540	1.806	2	106.9540	3.261	2	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HS)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HS)(SC[6a]OO)(H)2	O(SC[6a]CO)	106.9820	1.810	2	106.9820	3.277	2	107.7241	2.569	34	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[3]-4:S-4:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	O(SC[6a]CO)	105.8955	0.373	2	105.8955	0.139	2	105.8955	0.139	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[3]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.3313	1.362	10	108.3313	1.854	10	108.3313	1.854	10	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5,5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.2515	3.572	2	107.2515	12.756	2	107.2515	12.756	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5,6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.8275	1.497	4	107.8275	2.240	4	107.8275	2.240	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	O(SC[6a]CO)	105.1225	2.727	2	105.1225	7.438	2	105.1225	7.438	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.9398	1.992	4	107.9398	3.968	4	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.8890	0.645	8	107.8890	0.416	8	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]2S)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]2S)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.4175	3.887	2	107.4175	15.109	2	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.3975	2.760	2	107.3975	7.617	2	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5,5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5,5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.3812	1.219	4	107.3812	1.487	4	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.3465	2.427	4	107.3465	5.892	4	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.3053	1.570	4	108.3053	2.464	4	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2Fe)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2Fe)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.6880	1.156	4	107.6880	1.336	4	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2H)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.4912	1.088	6	108.4912	1.184	6	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.0963	0.940	6	108.0963	0.884	6	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.2670	1.348	2	108.2670	1.816	2	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.1750	2.703	2	107.1750	7.304	2	107.8707	2.091	48	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6,6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.4275	2.191	2	107.4275	4.802	2	107.4275	4.802	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:Br-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	O(SC[6a]CO)	106.5480	3.339	2	106.5480	11.149	2	106.5480	11.149	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:Cl-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	O(SC[6a]CO)	108.1917	2.675	4	108.1917	7.153	4	108.1917	7.153	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.4075	1.395	2	108.4075	1.946	2	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.0540	5.593	2	107.0540	31.284	2	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.4085	2.787	2	107.4085	7.766	2	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	108.2705	1.393	4	108.2705	1.941	4	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.6090	1.486	2	107.6090	2.209	2	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2C)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2C)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.6570	3.304	4	107.6570	10.919	4	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.2200	2.966	4	107.2200	8.799	4	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	O(SC[6a]CO)	106.7775	4.552	2	106.7775	20.717	2	107.5956	6.410	22	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	P-4:S-4:Cl-1:H-1:	S-4:	S(C[6a]C[6a]2)(CClHP)(O)2	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CClHP)(O)2	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	O(SC[6a]CO)	107.8870	2.121	4	107.8870	4.499	4	107.8870	4.499	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	P-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CHHP)(O)2	C(PC[6a]2N)(SC[6a]OO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHP)(O)2	C(PC[6a]2N)(SC[6a]OO)(H)2	O(SC[6a]CO)	107.5690	0.768	2	107.5690	0.590	2	107.5690	0.590	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:Br-1:H-1:	S-4:	S(C[6a]C[6a]2)(CBrCH)(O)2	C(SC[6a]OO)(CCHH)(Br)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBrCH)(O)2	C(SC[6a]OO)(CCHH)(Br)(H)	O(SC[6a]CO)	106.6703	2.822	6	106.6703	7.965	6	106.6703	7.965	6	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CCFF)(O)2	C(SC[6a]OO)(CCHN)(F)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFF)(O)2	C(SC[6a]OO)(CCHN)(F)2	O(SC[6a]CO)	105.5617	1.049	6	105.5617	1.101	6	105.5617	1.101	6	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC3)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC3)(H)2	O(SC[6a]CO)	107.4885	3.615	2	107.4885	13.071	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCH)(H)2	O(SC[6a]CO)	108.2993	0.935	12	108.2993	0.874	12	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCO)(H)2	O(SC[6a]CO)	107.8015	2.104	10	107.8015	4.427	10	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	O(SC[6a]CO)	108.0046	0.677	16	108.0046	0.459	16	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	O(SC[6a]CO)	108.6110	2.083	2	108.6110	4.339	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]CH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]CH)(H)2	O(SC[6a]CO)	108.2420	3.353	6	108.2420	11.244	6	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]HH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]HH)(H)2	O(SC[6a]CO)	108.2075	0.426	2	108.2075	0.182	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6]HH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6]HH)(H)2	O(SC[6a]CO)	108.3294	1.017	8	108.3294	1.033	8	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CFHH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CFHH)(H)2	O(SC[6a]CO)	108.0355	1.242	2	108.0355	1.544	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CH3)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CH3)(H)2	O(SC[6a]CO)	108.4290	0.252	2	108.4290	0.063	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHN)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHN)(H)2	O(SC[6a]CO)	108.3650	1.459	2	108.3650	2.130	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHS)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHS)(H)2	O(SC[6a]CO)	107.8823	2.617	10	107.8823	6.848	10	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]CH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]CH)(H)2	O(SC[6a]CO)	107.3875	2.859	2	107.3875	8.173	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]HH)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]HH)(H)2	O(SC[6a]CO)	108.2350	0.431	2	108.2350	0.186	2	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	O(SC[6a]CO)	109.2920	2.116	4	109.2920	4.477	4	108.1375	2.905	82	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)2(H)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)2(H)2	O(SC[6a]CO)	107.1114	1.758	8	107.1114	3.091	8	107.1114	3.091	8	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:I-1:I-1:	S-4:	S(C[6a]C[6a]2)(CIIS)(O)2	C(SC[6a]OO)2(I)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CIIS)(O)2	C(SC[6a]OO)2(I)2	O(SC[6a]CO)	106.3118	0.526	4	106.3118	0.277	4	106.3118	0.277	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(NC[5]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	O(SCNO)	S(NC[5]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	O(SCNO)	108.4835	1.223	2	108.4835	1.495	2	108.0559	1.231	14	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(NC[5a]C)(CCHH)(O)2	C(CCHH)(SNOO)(H)2	O(SCNO)	S(NC[5a]C)(CCHH)(O)2	C(CCHH)(SNOO)(H)2	O(SCNO)	108.0510	0.764	2	108.0510	0.583	2	108.0559	1.231	14	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(NC[6]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	O(SCNO)	S(NC[6]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	O(SCNO)	108.2435	0.161	2	108.2435	0.026	2	108.0559	1.231	14	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	O(SCNO)	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	O(SCNO)	107.9032	1.377	8	107.9032	1.897	8	108.0559	1.231	14	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N-3:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(NC[5,5]H)(CHHS)(O)2	C(SCOO)(SNOO)(H)2	O(SCNO)	S(NC[5,5]H)(CHHS)(O)2	C(SCOO)(SNOO)(H)2	O(SCNO)	106.5445	1.694	2	106.5445	2.868	2	106.5445	2.868	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N[3]-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(N[3]C[3]2)(CCHH)(O)2	C(SN[3]OO)(CSiHH)(H)2	O(SN[3]CO)	S(N[3]C[3]2)(CCHH)(O)2	C(SN[3]OO)(CSiHH)(H)2	O(SN[3]CO)	109.3397	1.316	6	109.3397	1.733	6	109.3397	1.733	6	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N[5]-3:C-4:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	O(SN[5]CO)	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	O(SN[5]CO)	109.8185	2.429	4	109.8185	5.900	4	109.8185	5.900	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N[5a]-3:C-4:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	O(SN[5a]CO)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	O(SN[5a]CO)	109.8585	0.407	2	109.8585	0.165	2	109.8585	0.165	2	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N[6]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(N[6]C[6]2)(CCHH)(O)2	C(CC[6a]HH)(SN[6]OO)(H)2	O(SN[6]CO)	S(N[6]C[6]2)(CCHH)(O)2	C(CC[6a]HH)(SN[6]OO)(H)2	O(SN[6]CO)	108.6965	0.094	2	108.6965	0.009	2	107.9690	0.721	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:1:1:	4:	N[6]-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(N[6]C[6]2)(CCHH)(O)2	C(CN[6]HH)(SN[6]OO)(H)2	O(SN[6]CO)	S(N[6]C[6]2)(CCHH)(O)2	C(CN[6]HH)(SN[6]OO)(H)2	O(SN[6]CO)	107.2415	0.193	2	107.2415	0.037	2	107.9690	0.721	4	107.9470	3.339	323	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-2:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	O(SC[6a]CO)	106.4790	2.036	2	106.4790	4.147	2	106.4790	4.147	2	106.7660	1.581	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-2:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CC)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CC)(H)	O(SC[6a]CO)	107.5065	1.443	2	107.5065	2.083	2	106.9095	1.171	4	106.7660	1.581	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-2:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CN)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CN)(H)	O(SC[6a]CO)	106.3125	0.060	2	106.3125	0.004	2	106.9095	1.171	4	106.7660	1.581	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-3:F-1:	S-4:	S(C[6a]C[6a]2)(CCCF)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCF)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	O(SC[6a]CO)	106.6510	0.950	2	106.6510	0.903	2	106.6510	0.903	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-3:H-1:	S-4:	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	O(SC[6a]CO)	107.8950	1.896	2	107.8950	3.597	2	107.8950	3.597	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:N-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCHN)(O)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHN)(O)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	O(SC[6a]CO)	106.8780	1.375	2	106.8780	1.890	2	106.8780	1.890	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:N-3:F-1:	S-4:	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	O(SC[6a]CO)	104.9075	4.122	2	104.9075	16.989	2	104.9075	16.989	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:N-3:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	O(SC[6a]CO)	107.9370	1.663	2	107.9370	2.766	2	107.9370	2.766	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	O(SC[6a]CO)	108.4510	1.396	2	108.4510	1.948	2	108.4510	1.948	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	O(SC[6a]CO)	108.7277	1.477	6	108.7277	2.181	6	108.0488	1.161	16	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCH)(H)	O(SC[6a]CO)	107.6292	0.060	4	107.6292	0.004	4	108.0488	1.161	16	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	O(SC[6a]CO)	107.5240	0.336	4	107.5240	0.113	4	108.0488	1.161	16	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CNO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CNO)(H)	O(SC[6a]CO)	107.9010	1.242	2	107.9010	1.542	2	108.0488	1.161	16	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-3:F-1:	S-4:	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	O(SC[6a]CO)	105.9225	1.803	8	105.9225	3.250	8	105.9225	3.250	8	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-3:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	O(SC[6a]CO)	106.2110	2.576	4	106.2110	6.636	4	106.2110	6.636	4	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:1:	4:	N[6]-3:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	S-4:	S(N[6]C[6]2)(CCCH)(O)2	C(SN[6]OO)(CCHH)(CCH)(H)	O(SN[6]CO)	S(N[6]C[6]2)(CCCH)(O)2	C(SN[6]OO)(CCHH)(CCH)(H)	O(SN[6]CO)	107.4420	0.566	2	107.4420	0.320	2	107.4420	0.320	2	107.1745	3.258	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:3:2:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-3:C-2:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	O(SC[6a]CO)	105.9130	0.187	2	105.9130	0.035	2	105.9130	0.035	2	105.9130	0.035	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[5a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	S-4:	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C(SC[5a]OO)(CH3)2(H)	O(SC[5a]CO)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C(SC[5a]OO)(CH3)2(H)	O(SC[5a]CO)	108.2591	0.391	8	108.2591	0.153	8	108.2591	0.153	8	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:C-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	O(SC[6a]CO)	107.8238	0.632	6	107.8238	0.399	6	107.8238	0.399	6	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	108.0590	1.486	10	108.0590	2.209	10	108.1473	2.503	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	107.0470	1.481	2	107.0470	2.192	2	108.1473	2.503	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	O(SC[6a]CO)	109.2050	2.075	2	109.2050	4.304	2	108.1473	2.503	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	107.7455	1.439	2	107.7455	2.071	2	108.1473	2.503	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	O(SC[6a]CO)	108.0845	1.513	8	108.0845	2.290	8	108.1473	2.503	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	108.7160	2.361	4	108.7160	5.574	4	108.1473	2.503	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:S-4:F-1:	S-4:	S(C[6a]C[6a]2)(CCFS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(F)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCFS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(F)	O(SC[6a]CO)	106.2422	2.338	4	106.2422	5.465	4	106.2422	5.465	4	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(H)	O(SC[6a]CO)	107.5007	0.870	4	107.5007	0.756	4	107.1120	2.878	8	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]HH)(SC[6a]OO)2(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]HH)(SC[6a]OO)2(H)	O(SC[6a]CO)	106.7233	2.357	4	106.7233	5.557	4	107.1120	2.878	8	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:C-4:S-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	O(SC[6a]CO)	107.6320	0.294	2	107.6320	0.087	2	107.6320	0.087	2	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	108.4990	0.666	2	108.4990	0.444	2	108.4990	0.444	2	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	O(SC[6a]CO)	108.1085	2.432	2	108.1085	5.913	2	107.9045	2.325	4	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	C[6]-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	O(SC[6a]CO)	107.7005	0.947	2	107.7005	0.896	2	107.9045	2.325	4	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:Br-1:	S-4:	S(C[6a]C[6a]2)(CBrCC)(O)2	C(SC[6a]OO)(CH3)2(Br)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CBrCC)(O)2	C(SC[6a]OO)(CH3)2(Br)	O(SC[6a]CO)	106.5445	2.760	2	106.5445	7.617	2	106.5445	7.617	2	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CH3)(H)	O(SC[6a]CO)	108.0367	0.296	6	108.0367	0.088	6	108.1721	0.519	14	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)2(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)2(H)	O(SC[6a]CO)	108.1790	0.603	4	108.1790	0.363	4	108.1721	0.519	14	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CCHH)(H)	O(SC[6a]CO)	107.5380	1.481	2	107.5380	2.192	2	108.1721	0.519	14	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CH3)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CH3)(H)	O(SC[6a]CO)	109.1985	0.093	2	109.1985	0.009	2	108.1721	0.519	14	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCHH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCHH)(H)	O(SC[6a]CO)	106.8949	2.200	12	106.8949	4.839	12	106.4829	3.723	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[5]HH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[5]HH)(H)	O(SC[6a]CO)	106.1326	2.087	8	106.1326	4.356	8	106.4829	3.723	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[6]HH)(H)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[6]HH)(H)	O(SC[6a]CO)	106.2150	1.374	8	106.2150	1.887	8	106.4829	3.723	28	107.5085	2.799	106	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C-4:O-1:O-1:	C-4:S-4:C-4:C-2:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(CN)	O(SC[6a]CO)	105.4082	1.007	6	105.4082	1.015	6	105.4082	1.015	6	105.4082	1.015	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-3:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCCH)(CH3)(COO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCCH)(CH3)(COO)	O(SC[6a]CO)	108.0390	1.030	2	108.0390	1.060	2	108.0390	1.060	2	106.8191	1.932	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:N-3:	S-4:	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)(CH3)(NOO)	O(SC[6a]CO)	105.7495	2.138	2	105.7495	4.569	2	105.8770	1.594	4	106.8191	1.932	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:3:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:N-3:	S-4:	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCN)(O)2	C(SC[6a]OO)(CCHH)2(NOO)	O(SC[6a]CO)	106.0045	0.384	2	106.0045	0.147	2	105.8770	1.594	4	106.8191	1.932	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:3:	4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-3:	S-4:	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)2(CHH)	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)2(CHH)	O(SN[5]CO)	107.4835	0.523	2	107.4835	0.273	2	107.4835	0.273	2	106.8191	1.932	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C-4:O-1:O-1:	C[5]-4:C-4:S-4:S-4:	S-4:	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC[5]CS)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	O(SC[6a]CO)	106.2428	2.158	16	106.2428	4.656	16	106.2428	4.656	16	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C-4:O-1:O-1:	P-4:S-4:C-4:C-4:	S-4:	S(C[6a]C[6a]2)(CCCP)(O)2	C(PC[6a]2S)(SC[6a]OO)(CH3)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CCCP)(O)2	C(PC[6a]2S)(SC[6a]OO)(CH3)2	O(SC[6a]CO)	108.5120	0.489	2	108.5120	0.239	2	108.5120	0.239	2	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCHH)2(CH3)	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCHH)2(CH3)	O(SC[6a]CO)	108.1700	0.530	2	108.1700	0.281	2	108.0377	0.454	10	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CC[5]CH)(CH3)2	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CC[5]CH)(CH3)2	O(SC[6a]CO)	108.3305	0.600	2	108.3305	0.360	2	108.0377	0.454	10	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CH3)3	O(SC[6a]CO)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CH3)3	O(SC[6a]CO)	107.8960	0.789	6	107.8960	0.623	6	108.0377	0.454	10	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(NC[5]C)(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(NC[5]C)(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	107.0860	0.011	2	107.0860	0.000	2	107.8537	0.935	15	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	107.9454	1.036	10	107.9454	1.073	10	107.8537	0.935	15	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(NC[6]H)(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(NC[6]H)(CC3)(O)2	C(SNOO)(CH3)3	O(SCNO)	108.0600	1.011	3	108.0600	1.021	3	107.8537	0.935	15	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[3]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[3]C[3]2)(CC3)(O)2	C(SN[3]OO)(CH3)3	O(SN[3]CO)	S(N[3]C[3]2)(CC3)(O)2	C(SN[3]OO)(CH3)3	O(SN[3]CO)	109.2975	0.709	6	109.2975	0.502	6	109.2975	0.502	6	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[4]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[4]C[4]2)(CC3)(O)2	C(SN[4]OO)(CH3)3	O(SN[4]CO)	S(N[4]C[4]2)(CC3)(O)2	C(SN[4]OO)(CH3)3	O(SN[4]CO)	107.4270	1.554	2	107.4270	2.416	2	107.4270	2.416	2	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[5]C[5,5]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	O(SN[5]CO)	S(N[5]C[5,5]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	O(SN[5]CO)	107.0586	0.761	8	107.0586	0.579	8	107.4932	1.032	18	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[5]C[5,6]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	O(SN[5]CO)	S(N[5]C[5,6]C[5])(CC3)(O)2	C(SN[5]OO)(CH3)3	O(SN[5]CO)	106.8560	1.267	2	106.8560	1.606	2	107.4932	1.032	18	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[5]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	O(SN[5]CO)	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)3	O(SN[5]CO)	108.0870	0.981	8	108.0870	0.963	8	107.4932	1.032	18	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[6]C[6,6]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	O(SN[6]CO)	S(N[6]C[6,6]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	O(SN[6]CO)	107.2655	0.556	4	107.2655	0.309	4	107.4217	1.354	6	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:1:1:	4:4:4:4:	4:	N[6]-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(N[6]C[6,6a]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	O(SN[6]CO)	S(N[6]C[6,6a]C[6])(CC3)(O)2	C(SN[6]OO)(CH3)3	O(SN[6]CO)	107.7340	2.356	2	107.7340	5.551	2	107.4217	1.354	6	107.5352	2.270	75	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	3:4:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	O(SC[6a]CN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	O(SC[6a]CN)	110.7360	0.000	4	110.7360	0.000	4	110.7360	0.000	4	110.7360	0.000	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:1:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	S-4:F-1:F-1:H-1:	S-4:	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	O(SC[6a]CN)	104.3460	0.000	1	104.3460	0.000	1	104.3460	0.000	1	108.5810	3.768	7	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:1:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	109.1646	0.555	5	109.1646	0.308	5	109.2868	0.336	6	108.5810	3.768	7	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:1:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	O(SC[6a]CN)	109.8980	0.000	1	109.8980	0.000	1	109.2868	0.336	6	108.5810	3.768	7	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	O(SC[6a]CN)	104.3440	0.000	1	104.3440	0.000	1	104.3440	0.000	1	108.3943	6.553	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	C-4:S-4:F-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	O(SC[6a]CN)	109.5660	0.000	1	109.5660	0.000	1	109.5660	0.000	1	108.3943	6.553	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	O(SC[6a]CN)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	O(SC[6a]CN)	106.0090	0.000	1	106.0090	0.000	1	108.0835	8.607	2	108.3943	6.553	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	O(SC[6a]CN)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	O(SC[6a]CN)	110.1580	0.000	1	110.1580	0.000	1	108.0835	8.607	2	108.3943	6.553	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-2:O-1:	S-4:C-4:F-1:H-1:	S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	O(SC[6a]CN)	110.1445	0.250	2	110.1445	0.062	2	110.1445	0.062	2	108.3943	6.553	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:2:1:	4:4:4:1:	4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:C-4:H-1:	S-4:	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	O(SC[6a]CN)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	O(SC[6a]CN)	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	3:4:4:1:	4:1:1:1:	4:	C-3:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	O(SC3)	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	O(SC3)	109.3770	2.001	8	109.3770	4.005	8	109.3770	4.005	8	109.3770	4.005	8	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	3:3:3:4:	4:	C-4:O-1:O-1:O-1:	N[5]-3:N[5]-3:N[5]-3:S-4:	S-4:	S(CN[5]3)(O)3	C(N[5]C[5]N[5])3(SO3)	O(SCOO)	S(CN[5]3)(O)3	C(N[5]C[5]N[5])3(SO3)	O(SCOO)	102.4659	0.655	29	102.4659	0.429	29	102.4659	0.429	29	102.5762	0.626	32	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	3:3:3:4:	4:	C-4:O-1:O-1:O-1:	N[5a]-3:N[5a]-3:N[5a]-3:S-4:	S-4:	S(CN[5a]3)(O)3	C(N[5a]C[5a]N[5a])3(SO3)	O(SCOO)	S(CN[5a]3)(O)3	C(N[5a]C[5a]N[5a])3(SO3)	O(SCOO)	103.6417	1.350	3	103.6417	1.821	3	103.6417	1.821	3	102.5762	0.626	32	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	3:3:4:1:	4:	C-4:O-1:O-1:O-1:	C[6]-3:C[6]-3:S-4:H-1:	S-4:	S(CC[6]2H)(O)3	C(C[6]C[6]N[6])2(SO3)(H)	O(SCOO)	S(CC[6]2H)(O)3	C(C[6]C[6]N[6])2(SO3)(H)	O(SCOO)	104.9950	2.191	9	104.9950	4.800	9	104.9950	4.800	9	104.9950	4.800	9	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	3:4:1:1:	4:	C-4:O-1:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(O)3	C(C[6a]C[6a]2)(SO3)(H)2	O(SCOO)	S(CC[6a]HH)(O)3	C(C[6a]C[6a]2)(SO3)(H)2	O(SCOO)	106.1790	0.787	41	106.1790	0.620	41	106.1790	0.620	41	105.7649	3.002	50	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	3:4:1:1:	4:	C-4:O-1:O-1:O-1:	N[5]-3:S-4:H-1:H-1:	S-4:	S(CN[5]HH)(O)3	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	S(CN[5]HH)(O)3	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	102.6696	3.098	6	102.6696	9.597	6	102.6696	9.597	6	105.7649	3.002	50	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	3:4:1:1:	4:	C-4:O-1:O-1:O-1:	N[6]-3:S-4:H-1:H-1:	S-4:	S(CN[6]HH)(O)3	C(N[6]C[6]2)(SO3)(H)2	O(SCOO)	S(CN[6]HH)(O)3	C(N[6]C[6]2)(SO3)(H)2	O(SCOO)	106.2950	2.118	3	106.2950	4.488	3	106.2950	4.488	3	105.7649	3.002	50	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:1:1:1:	4:	C-4:O-1:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(O)3	C(SO3)(F)3	O(SCOO)	S(CF3)(O)3	C(SO3)(F)3	O(SCOO)	103.2521	1.452	9488	103.2521	2.109	9488	103.2521	2.109	9488	103.3341	2.344	9737	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:1:1:1:	4:	C-4:O-1:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(O)3	C(SO3)(H)3	O(SCOO)	S(CH3)(O)3	C(SO3)(H)3	O(SCOO)	106.4618	1.128	249	106.4618	1.272	249	106.4618	1.272	249	103.3341	2.344	9737	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:3:1:1:	4:	C-4:O-1:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(CCHH)(O)3	C(SO3)(CNO)(H)2	O(SCOO)	S(CCHH)(O)3	C(SO3)(CNO)(H)2	O(SCOO)	105.4337	1.964	3	105.4337	3.857	3	105.4337	3.857	3	105.6754	1.651	30	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:3:1:1:	4:	C-4:O-1:O-1:O-1:	S-4:N-3:H-1:H-1:	S-4:	S(CHHN)(O)3	C(SO3)(NCC)(H)2	O(SCOO)	S(CHHN)(O)3	C(SO3)(NCC)(H)2	O(SCOO)	105.2505	1.353	6	105.2505	1.831	6	105.7023	1.537	27	105.6754	1.651	30	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:3:1:1:	4:	C-4:O-1:O-1:O-1:	S-4:N-3:H-1:H-1:	S-4:	S(CHHN)(O)3	C(SO3)(NCH)(H)2	O(SCOO)	S(CHHN)(O)3	C(SO3)(NCH)(H)2	O(SCOO)	105.8314	1.209	21	105.8314	1.462	21	105.7023	1.537	27	105.6754	1.651	30	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:O-1:O-1:	S-4:C-4:F-1:F-1:	S-4:	S(CCFF)(Cl)(O)2	C(SClOO)(CCFF)(F)2	O(SClCO)	S(CCFF)(Cl)(O)2	C(SClOO)(CCFF)(F)2	O(SClCO)	108.0690	0.246	3	108.0690	0.061	3	108.0690	0.061	3	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CC[5]HH)(SFOO)(H)2	O(SCFO)	S(CCHH)(F)(O)2	C(CC[5]HH)(SFOO)(H)2	O(SCFO)	110.6990	0.085	2	110.6990	0.007	2	109.8598	2.696	16	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CC[6a]CH)(SFOO)(H)2	O(SCFO)	S(CCHH)(F)(O)2	C(CC[6a]CH)(SFOO)(H)2	O(SCFO)	110.3790	1.092	2	110.3790	1.192	2	109.8598	2.696	16	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CC[6a]C[5]H)(SFOO)(H)2	O(SCFO)	S(CCHH)(F)(O)2	C(CC[6a]C[5]H)(SFOO)(H)2	O(SCFO)	109.0365	3.758	2	109.0365	14.125	2	109.8598	2.696	16	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CN[5]HH)(SFOO)(H)2	O(SCFO)	S(CCHH)(F)(O)2	C(CN[5]HH)(SFOO)(H)2	O(SCFO)	108.4135	1.957	2	108.4135	3.828	2	109.8598	2.696	16	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(F)(O)2	C(CN[6]HH)(SFOO)(H)2	O(SCFO)	S(CCHH)(F)(O)2	C(CN[6]HH)(SFOO)(H)2	O(SCFO)	110.0876	1.383	8	110.0876	1.912	8	109.8598	2.696	16	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]N[5]H)(SFOO)(H)2	O(SCFO)	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]N[5]H)(SFOO)(H)2	O(SCFO)	110.1525	2.432	2	110.1525	5.913	2	107.8353	9.397	4	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:F-1:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]O[5]H)(SFOO)(H)2	O(SCFO)	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]O[5]H)(SFOO)(H)2	O(SCFO)	105.5180	0.894	2	105.5180	0.799	2	107.8353	9.397	4	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(CCFF)(O)3	C(CCFF)(SO3)(F)2	O(SCOO)	S(CCFF)(O)3	C(CCFF)(SO3)(F)2	O(SCOO)	104.0507	1.139	6	104.0507	1.298	6	103.8165	0.862	12	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(CCFF)(O)3	C(CFFH)(SO3)(F)2	O(SCOO)	S(CCFF)(O)3	C(CFFH)(SO3)(F)2	O(SCOO)	103.6923	1.017	3	103.6923	1.035	3	103.8165	0.862	12	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(CCFF)(O)3	C(CHHS)(SO3)(F)2	O(SCOO)	S(CCFF)(O)3	C(CHHS)(SO3)(F)2	O(SCOO)	103.4723	0.308	3	103.4723	0.095	3	103.8165	0.862	12	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CCCN)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CCCN)(SO3)(H)2	O(SCOO)	106.2869	1.983	9	106.2869	3.931	9	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CCHH)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CCHH)(SO3)(H)2	O(SCOO)	106.1905	0.869	144	106.1905	0.754	144	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CCHN)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CCHN)(SO3)(H)2	O(SCOO)	106.3371	0.720	15	106.3371	0.518	15	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CCHO)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CCHO)(SO3)(H)2	O(SCOO)	106.5320	1.569	3	106.5320	2.462	3	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CC[6]HH)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CC[6]HH)(SO3)(H)2	O(SCOO)	106.2393	0.830	3	106.2393	0.688	3	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CH3)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CH3)(SO3)(H)2	O(SCOO)	106.9085	1.270	6	106.9085	1.612	6	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CHHN)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CHHN)(SO3)(H)2	O(SCOO)	106.0396	0.582	36	106.0396	0.338	36	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CHHS)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CHHS)(SO3)(H)2	O(SCOO)	106.1202	0.810	50	106.1202	0.657	50	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CN[5]HH)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CN[5]HH)(SO3)(H)2	O(SCOO)	105.4070	1.710	6	105.4070	2.924	6	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CN[6]HH)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CN[6]HH)(SO3)(H)2	O(SCOO)	105.8812	0.504	15	105.8812	0.254	15	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(O)3	C(CN[6a]HH)(SO3)(H)2	O(SCOO)	S(CCHH)(O)3	C(CN[6a]HH)(SO3)(H)2	O(SCOO)	106.1931	0.813	18	106.1931	0.661	18	106.1587	0.803	305	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(O)3	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	S(CC[5,5,6]HH)(O)3	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	106.2900	1.851	132	106.2900	3.427	132	106.2900	3.427	132	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C[5,5]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5]HH)(O)3	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	O(SCOO)	S(CC[5,5]HH)(O)3	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	O(SCOO)	106.3833	1.940	6	106.3833	3.765	6	106.3833	3.765	6	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:1:1:	4:	C-4:O-1:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(CC[6]HH)(O)3	C(C[6]C[6]O[6]H)(SO3)(H)2	O(SCOO)	S(CC[6]HH)(O)3	C(C[6]C[6]O[6]H)(SO3)(H)2	O(SCOO)	106.6587	2.310	3	106.6587	5.334	3	106.6587	5.334	3	106.2912	2.298	481	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:3:1:	4:	C-4:O-1:O-1:O-1:	C-4:S-4:C-3:H-1:	S-4:	S(CCCH)(O)3	C(CCHH)(SO3)(COO)(H)	O(SCOO)	S(CCCH)(O)3	C(CCHH)(SO3)(COO)(H)	O(SCOO)	105.9057	0.788	9	105.9057	0.621	9	105.9057	0.621	9	105.9057	0.621	9	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	4:4:4:4:	4:	C-4:O-1:O-1:O-1:	C-4:C-4:C-4:S-4:	S-4:	S(CC3)(O)3	C(CHHN)(CH3)2(SO3)	O(SCOO)	S(CC3)(O)3	C(CHHN)(CH3)2(SO3)	O(SCOO)	105.7643	2.644	6	105.7643	6.989	6	105.7643	6.989	6	105.7643	6.989	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:1:1:1:	6:4:1:1:	4:	C-4:O-1:O-1:O-1:	S-6:S-4:F-1:F-1:	S-4:	S(CFFS)(O)3	C(SF5)(SO3)(F)2	O(SCOO)	S(CFFS)(O)3	C(SF5)(SO3)(F)2	O(SCOO)	102.3007	1.213	3	102.3007	1.472	3	102.3007	1.472	3	102.3007	1.472	3	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:3:3:4:	4:	C-4:O-2:O-1:O-1:	N[5a]-3:N[5]-3:N[5]-3:S-4:	S-4:	S(CN[5a]N[5]2)(OFe)(O)2	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])2(SO3)	O(SCOO)	S(CN[5a]N[5]2)(OFe)(O)2	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])2(SO3)	O(SCOO)	104.3845	1.459	2	104.3845	2.128	2	104.2927	1.056	4	104.2927	1.056	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:3:3:4:	4:	C-4:O-2:O-1:O-1:	N[5a]-3:N[5]-3:N[5]-3:S-4:	S-4:	S(CN[5a]N[5]2)(OMn)(O)2	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])2(SO3)	O(SCOO)	S(CN[5a]N[5]2)(OMn)(O)2	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])2(SO3)	O(SCOO)	104.2010	1.003	2	104.2010	1.005	2	104.2927	1.056	4	104.2927	1.056	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	4:	C-4:N-2:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(CC[5a]HH)(NH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	O(SCNO)	S(CC[5a]HH)(NH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	O(SCNO)	106.8975	1.925	2	106.8975	3.707	2	106.8975	3.707	2	107.8188	5.831	18	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	4:	C-4:N-2:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(NC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	S(CC[6a]HH)(NC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	106.8965	1.572	2	106.8965	2.471	2	106.8965	2.471	2	107.8188	5.831	18	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	4:	C-4:O-2:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(OC[6a])(O)2	C(C[6a]C[6a]2)(SO3)(H)2	O(SCOO)	S(CC[6a]HH)(OC[6a])(O)2	C(C[6a]C[6a]2)(SO3)(H)2	O(SCOO)	110.7645	1.084	6	110.7645	1.176	6	110.7645	1.176	6	107.8188	5.831	18	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	4:	C-4:O-2:O-1:O-1:	N[5]-3:S-4:H-1:H-1:	S-4:	S(CN[5]HH)(OIr)(O)2	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	S(CN[5]HH)(OIr)(O)2	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	106.0150	1.341	2	106.0150	1.797	2	106.0704	1.021	8	107.8188	5.831	18	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	4:	C-4:O-2:O-1:O-1:	N[5]-3:S-4:H-1:H-1:	S-4:	S(CN[5]HH)(OPd)(O)2	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	S(CN[5]HH)(OPd)(O)2	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	105.0950	0.863	2	105.0950	0.744	2	106.0704	1.021	8	107.8188	5.831	18	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	4:	C-4:O-2:O-1:O-1:	N[5]-3:S-4:H-1:H-1:	S-4:	S(CN[5]HH)(ORu)(O)2	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	S(CN[5]HH)(ORu)(O)2	C(N[5]C[5]2)(SO3)(H)2	O(SCOO)	106.5858	0.737	4	106.5858	0.544	4	106.0704	1.021	8	107.8188	5.831	18	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:4:1:	4:	C-4:O-2:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	S-4:	S(CC[6a]CH)(OC)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	O(SCOO)	S(CC[6a]CH)(OC)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	O(SCOO)	109.3828	1.210	4	109.3828	1.463	4	109.3828	1.463	4	109.3828	1.463	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NAs)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NAs)(O)2	C(SNOO)(F)3	O(SCNO)	103.3390	0.660	2	103.3390	0.436	2	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NBr)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NBr)(O)2	C(SNOO)(F)3	O(SCNO)	103.6540	0.024	2	103.6540	0.001	2	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NC)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NC)(O)2	C(SNOO)(F)3	O(SCNO)	104.4850	0.524	12	104.4850	0.275	12	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NI)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NI)(O)2	C(SNOO)(F)3	O(SCNO)	102.6210	0.817	4	102.6210	0.667	4	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NN)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NN)(O)2	C(SNOO)(F)3	O(SCNO)	106.0295	0.678	2	106.0295	0.460	2	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NP)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NP)(O)2	C(SNOO)(F)3	O(SCNO)	103.1349	1.413	10	103.1349	1.997	10	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NS)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NS)(O)2	C(SNOO)(F)3	O(SCNO)	104.1774	0.993	925	104.1774	0.985	925	104.1649	1.009	957	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NC)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NC)(O)2	C(SNOO)(H)3	O(SCNO)	108.1265	1.058	14	108.1265	1.120	14	107.4837	0.877	55	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NN)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NN)(O)2	C(SNOO)(H)3	O(SCNO)	109.9055	0.450	2	109.9055	0.203	2	107.4837	0.877	55	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NS)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NS)(O)2	C(SNOO)(H)3	O(SCNO)	107.1287	0.517	39	107.1287	0.267	39	107.4837	0.877	55	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(SCOO)	105.1491	1.215	16	105.1491	1.477	16	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OBi)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OBi)(O)2	C(SO3)(F)3	O(SCOO)	104.1245	0.404	2	104.1245	0.163	2	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)	106.9104	1.294	37	106.9104	1.673	37	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OCa)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OCa)(O)2	C(SO3)(F)3	O(SCOO)	103.2935	0.899	4	103.2935	0.808	4	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OCo)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OCo)(O)2	C(SO3)(F)3	O(SCOO)	103.9154	0.902	28	103.9154	0.813	28	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OCr)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OCr)(O)2	C(SO3)(F)3	O(SCOO)	102.9467	0.187	4	102.9467	0.035	4	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OCu)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OCu)(O)2	C(SO3)(F)3	O(SCOO)	103.9849	0.564	10	103.9849	0.318	10	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OFe)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OFe)(O)2	C(SO3)(F)3	O(SCOO)	104.0723	0.907	245	104.0723	0.823	245	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OGa)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OGa)(O)2	C(SO3)(F)3	O(SCOO)	105.2572	0.285	4	105.2572	0.081	4	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OH)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OH)(O)2	C(SO3)(F)3	O(SCOO)	106.2542	5.397	14	106.2542	29.128	14	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OIr)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OIr)(O)2	C(SO3)(F)3	O(SCOO)	104.3405	1.002	30	104.3405	1.004	30	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OLi)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OLi)(O)2	C(SO3)(F)3	O(SCOO)	103.8415	0.297	4	103.8415	0.088	4	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OMn)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OMn)(O)2	C(SO3)(F)3	O(SCOO)	103.9549	1.069	64	103.9549	1.143	64	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OMo)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OMo)(O)2	C(SO3)(F)3	O(SCOO)	104.6036	0.752	28	104.6036	0.565	28	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(ONi)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(ONi)(O)2	C(SO3)(F)3	O(SCOO)	103.7127	1.018	8	103.7127	1.036	8	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OOs)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OOs)(O)2	C(SO3)(F)3	O(SCOO)	104.4910	1.922	6	104.4910	3.696	6	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OP)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OP)(O)2	C(SO3)(F)3	O(SCOO)	107.2955	3.420	2	107.2955	11.698	2	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OPd)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OPd)(O)2	C(SO3)(F)3	O(SCOO)	104.1222	1.019	61	104.1222	1.039	61	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OPt)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OPt)(O)2	C(SO3)(F)3	O(SCOO)	103.7283	0.360	4	103.7283	0.129	4	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(ORe)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(ORe)(O)2	C(SO3)(F)3	O(SCOO)	104.5823	0.801	8	104.5823	0.642	8	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(ORh)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(ORh)(O)2	C(SO3)(F)3	O(SCOO)	104.2828	0.543	10	104.2828	0.295	10	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(ORu)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(ORu)(O)2	C(SO3)(F)3	O(SCOO)	103.8750	0.863	42	103.8750	0.745	42	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OSb)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OSb)(O)2	C(SO3)(F)3	O(SCOO)	104.5617	0.491	10	104.5617	0.241	10	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SCOO)	105.9581	0.517	12	105.9581	0.268	12	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OSn)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OSn)(O)2	C(SO3)(F)3	O(SCOO)	104.5047	0.805	27	104.5047	0.649	27	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OW)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OW)(O)2	C(SO3)(F)3	O(SCOO)	103.9594	0.612	10	103.9594	0.375	10	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OZn)(O)2	C(SO3)(F)3	O(SCOO)	S(CF3)(OZn)(O)2	C(SO3)(F)3	O(SCOO)	103.7975	1.189	2	103.7975	1.413	2	104.3648	2.023	692	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(SCOO)	109.5070	1.060	88	109.5070	1.124	88	109.3735	1.693	108	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(OH)(O)2	C(SO3)(H)3	O(SCOO)	S(CH3)(OH)(O)2	C(SO3)(H)3	O(SCOO)	108.9295	0.111	2	108.9295	0.012	2	109.3735	1.693	108	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(ON)(O)2	C(SO3)(H)3	O(SCOO)	S(CH3)(ON)(O)2	C(SO3)(H)3	O(SCOO)	110.6730	0.527	4	110.6730	0.277	4	109.3735	1.693	108	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(OO)(O)2	C(SO3)(H)3	O(SCOO)	S(CH3)(OO)(O)2	C(SO3)(H)3	O(SCOO)	111.2173	0.503	4	111.2173	0.253	4	109.3735	1.693	108	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(OPd)(O)2	C(SO3)(H)3	O(SCOO)	S(CH3)(OPd)(O)2	C(SO3)(H)3	O(SCOO)	106.2680	0.817	2	106.2680	0.668	2	109.3735	1.693	108	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(OSn)(O)2	C(SO3)(H)3	O(SCOO)	S(CH3)(OSn)(O)2	C(SO3)(H)3	O(SCOO)	107.2209	0.580	8	107.2209	0.336	8	109.3735	1.693	108	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:	C-4:S-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(SS)(O)2	C(SOOS)(H)3	O(SCOS)	S(CH3)(SS)(O)2	C(SOOS)(H)3	O(SCOS)	109.4620	0.710	2	109.4620	0.504	2	109.4620	0.504	2	104.6577	3.183	1814	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:3:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	O(SCOO)	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	O(SCOO)	109.2785	0.480	4	109.2785	0.231	4	109.2785	0.231	4	109.2785	0.231	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:N-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(NC)(O)2	C(CCHH)(SNOO)(H)2	O(SCNO)	S(CCHH)(NC)(O)2	C(CCHH)(SNOO)(H)2	O(SCNO)	107.9280	1.028	2	107.9280	1.057	2	108.9267	1.769	4	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:N-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(NN)(O)2	C(CCHH)(SNOO)(H)2	O(SCNO)	S(CCHH)(NN)(O)2	C(CCHH)(SNOO)(H)2	O(SCNO)	109.9255	0.510	2	109.9255	0.260	2	108.9267	1.769	4	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:N-2:O-1:O-1:	S-4:C-4:F-1:F-1:	S-4:	S(CCFF)(NS)(O)2	C(SNOO)(CF3)(F)2	O(SCNO)	S(CCFF)(NS)(O)2	C(SNOO)(CF3)(F)2	O(SCNO)	104.9273	0.596	4	104.9273	0.356	4	104.9273	0.356	4	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OCu)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)	S(CCHH)(OCu)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)	105.9390	0.120	2	105.9390	0.014	2	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OH)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)	S(CCHH)(OH)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)	107.6115	0.648	2	107.6115	0.420	2	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OH)(O)2	C(CN[6]HH)(SO3)(H)2	O(SCOO)	S(CCHH)(OH)(O)2	C(CN[6]HH)(SO3)(H)2	O(SCOO)	105.8400	0.464	2	105.8400	0.215	2	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(ONi)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)	S(CCHH)(ONi)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)	106.0120	0.164	2	106.0120	0.027	2	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OPd)(O)2	C(CCHH)(SO3)(H)2	O(SCOO)	S(CCHH)(OPd)(O)2	C(CCHH)(SO3)(H)2	O(SCOO)	107.0250	0.636	2	107.0250	0.405	2	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OPd)(O)2	C(CC[6a]HP)(SO3)(H)2	O(SCOO)	S(CCHH)(OPd)(O)2	C(CC[6a]HP)(SO3)(H)2	O(SCOO)	106.7180	0.000	1	106.7180	0.000	1	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OPd)(O)2	C(CHHP)(SO3)(H)2	O(SCOO)	S(CCHH)(OPd)(O)2	C(CHHP)(SO3)(H)2	O(SCOO)	106.5010	0.433	2	106.5010	0.187	2	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(OSn)(O)2	C(CH3)(SO3)(H)2	O(SCOO)	S(CCHH)(OSn)(O)2	C(CH3)(SO3)(H)2	O(SCOO)	107.4083	0.986	4	107.4083	0.973	4	106.7181	0.733	17	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(OB)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	S(CC[5,5,6]HH)(OB)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	108.0910	2.987	2	108.0910	8.921	2	109.9737	3.269	68	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	109.5427	2.000	6	109.5427	3.999	6	109.9737	3.269	68	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(OC[6,6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	S(CC[5,5,6]HH)(OC[6,6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	109.7076	1.495	12	109.7076	2.234	12	109.9737	3.269	68	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	109.6969	1.569	14	109.6969	2.461	14	109.9737	3.269	68	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(SCOO)	110.3684	1.892	34	110.3684	3.579	34	109.9737	3.269	68	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:O-2:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CHHS)(OC)(O)2	C(SCOO)(SO3)(H)2	O(SCOO)	S(CHHS)(OC)(O)2	C(SCOO)(SO3)(H)2	O(SCOO)	109.2525	2.157	2	109.2525	4.654	2	109.2525	4.654	2	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:	C-4:S-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(SC)(O)2	C(CHHN)(SOOS)(H)2	O(SCOS)	S(CCHH)(SC)(O)2	C(CHHN)(SOOS)(H)2	O(SCOS)	108.3785	0.333	2	108.3785	0.111	2	108.3785	0.111	2	109.1041	4.803	97	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:4:4:	4:	C-4:C-2:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(CC3)(CC)(O)2	C(SCOO)(CH3)3	O(SCCO)	S(CC3)(CC)(O)2	C(SCOO)(CH3)3	O(SCCO)	109.9905	0.499	2	109.9905	0.249	2	109.9905	0.249	2	108.0382	2.006	10	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:4:4:	4:	C-4:N-2:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(CC3)(NC)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(CC3)(NC)(O)2	C(SNOO)(CH3)3	O(SCNO)	107.5501	1.087	8	107.5501	1.182	8	107.5501	1.182	8	108.0382	2.006	10	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:N-2:O-2:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	O(SCNO)	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	O(SCNO)	109.3930	0.000	1	109.3930	0.000	1	109.3930	0.000	1	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OCu)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OCu)(NS)(O)	C(SNOO)(F)3	O(SCNO)	105.1375	0.921	2	105.1375	0.849	2	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OIr)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OIr)(NS)(O)	C(SNOO)(F)3	O(SCNO)	104.0410	0.000	1	104.0410	0.000	1	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OLi)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OLi)(NS)(O)	C(SNOO)(F)3	O(SCNO)	103.2920	0.756	3	103.2920	0.571	3	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OMg)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OMg)(NS)(O)	C(SNOO)(F)3	O(SCNO)	105.5660	0.540	4	105.5660	0.292	4	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OMn)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OMn)(NS)(O)	C(SNOO)(F)3	O(SCNO)	104.6600	0.000	1	104.6600	0.000	1	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OPt)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OPt)(NS)(O)	C(SNOO)(F)3	O(SCNO)	105.1300	0.000	1	105.1300	0.000	1	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OSm)(NS)(O)	C(SNOO)(F)3	O(SCNO)	S(CF3)(OSm)(NS)(O)	C(SNOO)(F)3	O(SCNO)	105.8150	1.060	3	105.8150	1.123	3	104.9127	1.294	15	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OIr)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(OIr)2(O)	C(SO3)(F)3	O(SCOO)	105.2020	0.000	1	105.2020	0.000	1	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OMn)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(OMn)2(O)	C(SO3)(F)3	O(SCOO)	105.8190	0.000	1	105.8190	0.000	1	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OMo)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(OMo)2(O)	C(SO3)(F)3	O(SCOO)	105.2875	0.122	2	105.2875	0.015	2	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OPd)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(OPd)2(O)	C(SO3)(F)3	O(SCOO)	104.8680	0.000	1	104.8680	0.000	1	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(ORh)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(ORh)2(O)	C(SO3)(F)3	O(SCOO)	104.6760	0.000	1	104.6760	0.000	1	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(ORu)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(ORu)2(O)	C(SO3)(F)3	O(SCOO)	103.6690	0.000	1	103.6690	0.000	1	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(OSi)2(O)	C(SO3)(F)3	O(SCOO)	S(CF3)(OSi)2(O)	C(SO3)(F)3	O(SCOO)	109.9470	0.000	1	109.9470	0.000	1	105.5945	3.490	8	105.3267	2.705	24	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:3:4:1:	4:	C-4:C[6a]-3:O-1:O-1:	C[5a]-3:C[6a]-3:S-4:H-1:	S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	O(SC[6a]CO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	O(SC[6a]CO)	107.7800	1.354	8	107.7800	1.834	8	107.8340	1.881	12	107.8340	1.881	12	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:3:4:1:	4:	C-4:C[6a]-3:O-1:O-1:	C[5a]-3:C[6a]-3:S-4:H-1:	S-4:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	O(SC[6a]CO)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	O(SC[6a]CO)	107.9420	1.611	4	107.9420	2.596	4	107.8340	1.881	12	107.8340	1.881	12	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:O-1:O-1:	C-3:S-4:H-1:H-1:	S-4:	S(CCHH)(CCC)(O)2	C(CC[6a]N)(SCOO)(H)2	O(SCCO)	S(CCHH)(CCC)(O)2	C(CC[6a]N)(SCOO)(H)2	O(SCCO)	108.1510	1.336	2	108.1510	1.786	2	108.1510	1.786	2	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(CC[5a]HH)(CCH)(O)2	C(C[5a]N[5a]O[5a])(SCOO)(H)2	O(SCCO)	S(CC[5a]HH)(CCH)(O)2	C(C[5a]N[5a]O[5a])(SCOO)(H)2	O(SCCO)	106.9985	0.704	2	106.9985	0.495	2	106.9985	0.495	2	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(CCH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	S(CC[6a]HH)(CCH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	108.1285	0.039	2	108.1285	0.002	2	108.1285	0.002	2	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(CC[5a]HH)(NC[6a]H)(O)2	C(C[5a]N[5a]O[5a])(SNOO)(H)2	O(SCNO)	S(CC[5a]HH)(NC[6a]H)(O)2	C(C[5a]N[5a]O[5a])(SNOO)(H)2	O(SCNO)	107.1520	2.414	2	107.1520	5.828	2	106.8760	2.557	4	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(CC[5a]HH)(NHH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	O(SCNO)	S(CC[5a]HH)(NHH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	O(SCNO)	106.6000	1.240	2	106.6000	1.538	2	106.8760	2.557	4	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	107.6887	1.273	6	107.6887	1.620	6	107.9294	1.423	16	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	107.8748	1.186	8	107.8748	1.407	8	107.9294	1.423	16	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(NC[6a]2)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	S(CC[6a]HH)(NC[6a]2)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	O(SCNO)	108.8705	1.119	2	108.8705	1.253	2	107.9294	1.423	16	107.7281	1.464	26	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:4:1:	4:	C-4:N-3:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	S-4:	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	O(SCNO)	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	O(SCNO)	107.4595	1.918	2	107.4595	3.680	2	108.4813	4.308	6	108.4813	4.308	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:4:1:	4:	C-4:N-3:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	S-4:	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	O(SCNO)	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	O(SCNO)	108.9922	2.216	4	108.9922	4.910	4	108.4813	4.308	6	108.4813	4.308	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	3:4:4:2:	4:	C-4:C[6a]-3:O-1:O-1:	C[6a]-3:C[6]-4:S-4:C-2:	S-4:	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	O(SC[6a]CO)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	O(SC[6a]CO)	107.1360	1.880	4	107.1360	3.535	4	107.1360	3.535	4	107.1360	3.535	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(CCS)(O)2	C(SCOO)(F)3	O(SCCO)	S(CF3)(CCS)(O)2	C(SCOO)(F)3	O(SCCO)	102.5856	0.828	107	102.5856	0.685	107	102.5756	0.703	111	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(CHS)(O)2	C(SCOO)(F)3	O(SCCO)	S(CF3)(CHS)(O)2	C(SCOO)(F)3	O(SCCO)	102.3063	1.206	4	102.3063	1.455	4	102.5756	0.703	111	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(CCC)(O)2	C(SCOO)(H)3	O(SCCO)	S(CH3)(CCC)(O)2	C(SCOO)(H)3	O(SCCO)	108.0224	1.045	10	108.0224	1.092	10	107.7914	1.217	12	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(CCH)(O)2	C(SCOO)(H)3	O(SCCO)	S(CH3)(CCH)(O)2	C(SCOO)(H)3	O(SCCO)	106.6365	0.595	2	106.6365	0.354	2	107.7914	1.217	12	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NCC)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NCC)(O)2	C(SNOO)(F)3	O(SCNO)	104.2930	0.453	8	104.2930	0.205	8	104.6995	2.239	30	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NCH)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	O(SCNO)	103.9603	0.897	16	103.9603	0.805	16	104.6995	2.239	30	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NFS)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NFS)(O)2	C(SNOO)(F)3	O(SCNO)	107.6925	0.381	4	107.6925	0.145	4	104.6995	2.239	30	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CF3)(NHS)(O)2	C(SNOO)(F)3	O(SCNO)	S(CF3)(NHS)(O)2	C(SNOO)(F)3	O(SCNO)	106.2530	0.509	2	106.2530	0.259	2	104.6995	2.239	30	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NBH)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NBH)(O)2	C(SNOO)(H)3	O(SCNO)	109.1760	0.687	2	109.1760	0.472	2	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	O(SCNO)	108.1211	0.876	34	108.1211	0.767	34	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	O(SCNO)	108.3106	0.907	50	108.3106	0.822	50	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NCN)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NCN)(O)2	C(SNOO)(H)3	O(SCNO)	109.6500	0.437	2	109.6500	0.191	2	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NCS)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NCS)(O)2	C(SNOO)(H)3	O(SCNO)	109.6234	1.001	14	109.6234	1.001	14	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NHH)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NHH)(O)2	C(SNOO)(H)3	O(SCNO)	106.6085	0.059	2	106.6085	0.003	2	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NHP)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NHP)(O)2	C(SNOO)(H)3	O(SCNO)	108.3400	1.035	2	108.3400	1.072	2	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:1:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(NHS)(O)2	C(SNOO)(H)3	O(SCNO)	S(CH3)(NHS)(O)2	C(SNOO)(H)3	O(SCNO)	110.0457	0.276	4	110.0457	0.076	4	108.4919	1.149	110	105.5303	8.766	263	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(CCFF)(CBrS)(O)2	C(CCFF)(SCOO)(F)2	O(SCCO)	S(CCFF)(CBrS)(O)2	C(CCFF)(SCOO)(F)2	O(SCCO)	103.4117	1.563	4	103.4117	2.442	4	103.4117	2.442	4	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(CCH)(O)2	C(CCHO)(SCOO)(H)2	O(SCCO)	S(CCHH)(CCH)(O)2	C(CCHO)(SCOO)(H)2	O(SCCO)	107.8315	2.572	2	107.8315	6.614	2	107.8315	6.614	2	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:	S(CHHP)(CCH)(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	S(CHHP)(CCH)(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	108.8125	0.665	4	108.8125	0.443	4	108.8125	0.443	4	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	O(SCCO)	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	O(SCCO)	105.9682	2.441	6	105.9682	5.957	6	105.9682	5.957	6	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	O(SCNO)	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	O(SCNO)	107.4913	0.703	4	107.4913	0.495	4	107.6922	0.411	6	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(NCH)(O)2	C(CC[6a]HH)(SNOO)(H)2	O(SCNO)	S(CCHH)(NCH)(O)2	C(CC[6a]HH)(SNOO)(H)2	O(SCNO)	108.0940	0.290	2	108.0940	0.084	2	107.6922	0.411	6	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	O(SCNO)	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	O(SCNO)	108.3967	0.315	6	108.3967	0.099	6	108.6865	1.406	22	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(NC[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	O(SCNO)	S(CC[5,5,6]HH)(NC[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	O(SCNO)	107.2265	0.455	4	107.2265	0.207	4	108.6865	1.406	22	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(NC[6a]H)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	O(SCNO)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	O(SCNO)	109.3181	1.152	12	109.3181	1.326	12	108.6865	1.406	22	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(NCH)(O)2	C(C[5]C[5]N[5]H)(SNOO)(H)2	O(SCNO)	S(CC[5]HH)(NCH)(O)2	C(C[5]C[5]N[5]H)(SNOO)(H)2	O(SCNO)	107.7485	1.679	4	107.7485	2.820	4	107.9732	1.824	6	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(NN[6]H)(O)2	C(C[5]C[5,6a]C[5]C)(SNOO)(H)2	O(SCNO)	S(CC[5]HH)(NN[6]H)(O)2	C(C[5]C[5,6a]C[5]C)(SNOO)(H)2	O(SCNO)	108.4225	0.235	2	108.4225	0.055	2	107.9732	1.824	6	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:	S(CC[6]HH)(NCC)(O)2	C(C[6]C[6]2O)(SNOO)(H)2	O(SCNO)	S(CC[6]HH)(NCC)(O)2	C(C[6]C[6]2O)(SNOO)(H)2	O(SCNO)	108.6560	0.332	4	108.6560	0.110	4	108.6560	0.110	4	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N-3:O-1:O-1:	S-4:P-4:F-1:F-1:	S-4:	S(CFFP)(NHH)(O)2	C(SNOO)(PO3)(F)2	O(SCNO)	S(CFFP)(NHH)(O)2	C(SNOO)(PO3)(F)2	O(SCNO)	104.9775	2.023	2	104.9775	4.093	2	104.9775	4.093	2	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:1:1:	4:	C-4:N[6]-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	S-4:	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	O(SN[6]CO)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	O(SN[6]CO)	108.5717	0.981	6	108.5717	0.963	6	108.5717	0.963	6	107.7657	3.871	62	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:4:1:	4:	C-4:N-3:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(CCCH)(NCH)(O)2	C(CCCH)(SNOO)(CH3)(H)	O(SCNO)	S(CCCH)(NCH)(O)2	C(CCCH)(SNOO)(CH3)(H)	O(SCNO)	109.2785	0.934	2	109.2785	0.873	2	109.2785	0.873	2	109.2785	0.873	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:4:3:	4:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-3:	S-4:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)2(CNO)	O(SCNO)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)2(CNO)	O(SCNO)	107.0285	2.609	2	107.0285	6.804	2	107.0285	6.804	2	107.0285	6.804	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:4:4:	4:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	O(SCNO)	107.4503	0.847	36	107.4503	0.718	36	107.4660	0.707	37	107.4660	0.707	37	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:1:1:	4:4:4:4:	4:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(CC3)(NHH)(O)2	C(SNOO)(CH3)3	O(SCNO)	S(CC3)(NHH)(O)2	C(SNOO)(CH3)3	O(SCNO)	108.0330	0.000	1	108.0330	0.000	1	107.4660	0.707	37	107.4660	0.707	37	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:3:2:1:	4:1:1:1:	4:	C-4:C-3:O-2:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)(CCH)(OLi)(O)	C(SCOO)(H)3	O(SCCO)	S(CH3)(CCH)(OLi)(O)	C(SCOO)(H)3	O(SCCO)	105.5810	0.000	1	105.5810	0.000	1	105.5810	0.000	1	105.5810	0.000	1	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	2:4:1:1:	4:	C-4:C-4:O-1:O-1:	O-2:S-4:H-1:H-1:	S-4:	S(CHHO)(CH3)(O)2	C(OC[5a])(SCOO)(H)2	O(SCCO)	S(CHHO)(CH3)(O)2	C(OC[5a])(SCOO)(H)2	O(SCCO)	106.8815	1.858	2	106.8815	3.451	2	106.8815	3.451	2	106.8815	3.451	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-3:S-4:H-1:H-1:	S-4:	S(CCHH)(CH3)(O)2	C(CC[6a]C)(SCOO)(H)2	O(SCCO)	S(CCHH)(CH3)(O)2	C(CC[6a]C)(SCOO)(H)2	O(SCCO)	108.2750	1.249	2	108.2750	1.559	2	108.4130	0.551	4	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-3:S-4:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(CC[6a]O)(SCOO)(H)2	O(SCCO)	S(CCHH)2(O)2	C(CC[6a]O)(SCOO)(H)2	O(SCCO)	108.5510	0.134	2	108.5510	0.018	2	108.4130	0.551	4	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:	S(CC[5a]HH)2(O)2	C(C[5a]C[5a]2)(SCOO)(H)2	O(SCCO)	S(CC[5a]HH)2(O)2	C(C[5a]C[5a]2)(SCOO)(H)2	O(SCCO)	108.3120	1.552	4	108.3120	2.409	4	108.3120	2.409	4	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(CCHH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	S(CC[6a]HH)(CCHH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	107.8205	1.246	4	107.8205	1.551	4	108.4890	1.451	26	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(CHHO)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	S(CC[6a]HH)(CHHO)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	108.8135	2.655	2	108.8135	7.050	2	108.4890	1.451	26	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)2(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	S(CC[6a]HH)2(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	O(SCCO)	108.5902	1.085	20	108.5902	1.178	20	108.4890	1.451	26	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[5]OO)(H)2	O(SC[5]CO)	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[5]OO)(H)2	O(SC[5]CO)	109.7950	0.884	2	109.7950	0.781	2	109.7950	0.781	2	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(H)2	O(SC[6]CO)	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(H)2	O(SC[6]CO)	108.2205	0.074	2	108.2205	0.006	2	108.1560	1.287	6	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:1:1:	4:	C[6]-4:C-4:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(H)2	O(SC[6]CO)	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(H)2	O(SC[6]CO)	108.1238	1.462	4	108.1238	2.138	4	108.1560	1.287	6	108.4795	1.380	42	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	S-4:	S(CC[6a]CH)(CCCH)(O)2	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	O(SCCO)	S(CC[6a]CH)(CCCH)(O)2	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	O(SCCO)	108.5660	3.437	2	108.5660	11.810	2	108.6286	2.925	10	108.6286	2.925	10	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:3:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-3:H-1:	S-4:	S(CC[6a]CH)2(O)2	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	O(SCCO)	S(CC[6a]CH)2(O)2	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	O(SCCO)	108.6442	1.439	8	108.6442	2.072	8	108.6286	2.925	10	108.6286	2.925	10	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:C-4:S-4:F-1:	S-4:	S(CC[6a]CF)(CH3)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	O(SCCO)	S(CC[6a]CF)(CH3)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	O(SCCO)	106.8210	0.277	2	106.8210	0.077	2	106.8210	0.077	2	108.7184	2.139	14	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:C[6]-4:S-4:H-1:	S-4:	S(CC[6a]C[6]H)(CH3)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	O(SCCO)	S(CC[6a]C[6]H)(CH3)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	O(SCCO)	108.5865	2.483	2	108.5865	6.164	2	108.5865	6.164	2	108.7184	2.139	14	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:	S(CC[6a]CH)(CH3)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	O(SCCO)	S(CC[6a]CH)(CH3)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	O(SCCO)	109.2565	1.783	2	109.2565	3.178	2	109.1242	1.409	10	108.7184	2.139	14	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:O-1:O-1:	C[6a]-3:S-4:C-4:H-1:	S-4:	S(CC[6a]CH)(CHHS)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	O(SCCO)	S(CC[6a]CH)(CHHS)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	O(SCCO)	109.0911	1.163	8	109.0911	1.352	8	109.1242	1.409	10	108.7184	2.139	14	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	3:4:4:4:	4:	C-4:C-4:O-1:O-1:	C-3:S-4:C-4:C-4:	S-4:	S(CC3)2(O)2	C(CC[6a]N)(SCOO)(CH3)2	O(SCCO)	S(CC3)2(O)2	C(CC[6a]N)(SCOO)(CH3)2	O(SCCO)	107.4860	0.643	2	107.4860	0.414	2	107.4860	0.414	2	107.4860	0.414	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(CCHS)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	S(CCHS)(CF3)(O)2	C(SCOO)(F)3	O(SCCO)	106.4083	1.126	24	106.4083	1.267	24	106.4083	1.267	24	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:F-1:H-1:H-1:	S-4:	S(CCHH)(CFHH)(O)2	C(SCOO)(F)(H)2	O(SCCO)	S(CCHH)(CFHH)(O)2	C(SCOO)(F)(H)2	O(SCCO)	106.9470	3.605	2	106.9470	12.995	2	106.9470	12.995	2	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CCCH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CCCH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.7950	1.107	2	108.7950	1.226	2	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CCHH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CCHH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.4479	0.835	18	108.4479	0.697	18	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[5]HH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[5]HH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.5793	0.868	4	108.5793	0.753	4	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[6]HS)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[6]HS)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	109.1898	0.941	4	109.1898	0.885	4	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[6a]CF)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[6a]CF)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.9870	1.959	2	108.9870	3.836	2	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[6a]CH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[6a]CH)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	107.7735	0.286	2	107.7735	0.082	2	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CC[6a]C[6]H)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CC[6a]C[6]H)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.3730	0.195	2	108.3730	0.038	2	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)2(O)2	C(SCOO)(H)3	O(SCCO)	S(CH3)2(O)2	C(SCOO)(H)3	O(SCCO)	108.8314	0.582	12	108.8314	0.339	12	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CHHO)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CHHO)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	109.5020	0.105	2	109.5020	0.011	2	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CHHP)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CHHP)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	108.8975	0.620	2	108.8975	0.385	2	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CHHS)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	S(CHHS)(CH3)(O)2	C(SCOO)(H)3	O(SCCO)	109.1885	0.599	8	109.1885	0.359	8	108.7462	0.635	58	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[3]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[3]C[3]2H)(CH3)(O)2	C(SC[3]OO)(H)3	O(SC[3]CO)	S(C[3]C[3]2H)(CH3)(O)2	C(SC[3]OO)(H)3	O(SC[3]CO)	108.5260	2.027	2	108.5260	4.107	2	108.5260	4.107	2	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[4]-4:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(C[4]C[6a]C[4]2)(CF3)(O)2	C(SC[4]OO)(F)3	O(SC[4]CO)	S(C[4]C[6a]C[4]2)(CF3)(O)2	C(SC[4]OO)(F)3	O(SC[4]CO)	104.5155	0.537	2	104.5155	0.288	2	104.5155	0.288	2	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[4]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[4]C[4]N[4]S)(CH3)(O)2	C(SC[4]OO)(H)3	O(SC[4]CO)	S(C[4]C[4]N[4]S)(CH3)(O)2	C(SC[4]OO)(H)3	O(SC[4]CO)	109.0727	0.853	8	109.0727	0.727	8	109.0727	0.727	8	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[5,5]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C(SC[5,5]OO)(H)3	O(SC[5,5]CO)	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C(SC[5,5]OO)(H)3	O(SC[5,5]CO)	108.4975	1.224	2	108.4975	1.498	2	108.4975	1.498	2	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[5,6]-4:C-4:O-1:O-1:	S-4:Cl-1:H-1:H-1:	S-4:	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C(SC[5,6]OO)(Cl)(H)2	O(SC[5,6]CO)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C(SC[5,6]OO)(Cl)(H)2	O(SC[5,6]CO)	107.8591	1.294	7	107.8591	1.675	7	107.8591	1.675	7	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(C[5]C[5]2Fe)(CF3)(O)2	C(SC[5]OO)(F)3	O(SC[5]CO)	S(C[5]C[5]2Fe)(CF3)(O)2	C(SC[5]OO)(F)3	O(SC[5]CO)	104.9025	0.569	2	104.9025	0.324	2	104.9025	0.324	2	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	108.3610	0.069	2	108.3610	0.005	2	108.9830	0.319	8	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5]C[5]2H)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	S(C[5]C[5]2H)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	109.0720	0.473	4	109.0720	0.223	4	108.9830	0.319	8	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[5]C[6a]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	S(C[5]C[6a]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	O(SC[5]CO)	109.4270	0.600	2	109.4270	0.360	2	108.9830	0.319	8	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[6,6]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6,6]C[6,6]2H)(CH3)(O)2	C(SC[6,6]OO)(H)3	O(SC[6,6]CO)	S(C[6,6]C[6,6]2H)(CH3)(O)2	C(SC[6,6]OO)(H)3	O(SC[6,6]CO)	108.4915	0.265	2	108.4915	0.070	2	108.4915	0.070	2	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[6]-4:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:	S(C[6]C[6]2S)(CF3)(O)2	C(SC[6]OO)(F)3	O(SC[6]CO)	S(C[6]C[6]2S)(CF3)(O)2	C(SC[6]OO)(F)3	O(SC[6]CO)	104.2567	0.606	4	104.2567	0.368	4	104.2567	0.368	4	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[6]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6]C[6]2C)(CH3)(O)2	C(SC[6]OO)(H)3	O(SC[6]CO)	S(C[6]C[6]2C)(CH3)(O)2	C(SC[6]OO)(H)3	O(SC[6]CO)	109.8310	2.155	2	109.8310	4.645	2	109.2442	2.024	4	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	C[6]-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(C[6]C[6]2H)(CH3)(O)2	C(SC[6]OO)(H)3	O(SC[6]CO)	S(C[6]C[6]2H)(CH3)(O)2	C(SC[6]OO)(H)3	O(SC[6]CO)	108.6575	0.223	2	108.6575	0.050	2	109.2442	2.024	4	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	N-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NIr2H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NIr2H)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	108.1982	0.488	6	108.1982	0.238	6	108.4460	0.528	8	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:1:1:1:	4:	N-4:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(NReCC)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	S(NReCC)(CH3)(O)2	C(SNOO)(H)3	O(SCNO)	109.1895	1.016	2	109.1895	1.032	2	108.4460	0.528	8	108.0141	2.531	133	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:O-2:H-1:H-1:	S-4:	S(CC[6a]HH)(CHHO)(O)2	C(SCOO)(OH)(H)2	O(SCCO)	S(CC[6a]HH)(CHHO)(O)2	C(SCOO)(OH)(H)2	O(SCCO)	107.9620	0.461	2	107.9620	0.213	2	107.9620	0.213	2	107.9620	0.213	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(SCOO)(CCH)(H)2	O(SCCO)	S(CCHH)2(O)2	C(SCOO)(CCH)(H)2	O(SCCO)	108.7220	0.378	2	108.7220	0.143	2	108.7220	0.143	2	108.4139	0.913	10	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:3:1:1:	4:	C[5]-4:C-4:O-1:O-1:	S-4:C-3:H-1:H-1:	S-4:	S(C[5]C[5]O[5]H)(CCHH)(O)2	C(SC[5]OO)(COO)(H)2	O(SC[5]CO)	S(C[5]C[5]O[5]H)(CCHH)(O)2	C(SC[5]OO)(COO)(H)2	O(SC[5]CO)	108.3369	1.058	8	108.3369	1.119	8	108.3369	1.119	8	108.4139	0.913	10	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(CCHS)(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	S(CCHH)(CCHS)(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	108.4417	1.285	4	108.4417	1.651	4	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(CFHH)(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	S(CCHH)(CFHH)(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	109.2915	0.059	2	109.2915	0.003	2	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(CH3)(O)2	C(CC[6a]CC)(SCOO)(H)2	O(SCCO)	S(CCHH)(CH3)(O)2	C(CC[6a]CC)(SCOO)(H)2	O(SCCO)	108.6462	3.020	4	108.6462	9.123	4	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(CH3)(O)2	C(CC[6a]N[5]H)(SCOO)(H)2	O(SCCO)	S(CCHH)(CH3)(O)2	C(CC[6a]N[5]H)(SCOO)(H)2	O(SCCO)	108.1687	1.149	10	108.1687	1.320	10	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)(CH3)(O)2	C(CN[5]HH)(SCOO)(H)2	O(SCCO)	S(CCHH)(CH3)(O)2	C(CN[5]HH)(SCOO)(H)2	O(SCCO)	108.8585	0.356	2	108.8585	0.127	2	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	S(CCHH)2(O)2	C(CCHH)(SCOO)(H)2	O(SCCO)	108.5860	0.460	6	108.5860	0.212	6	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(CC[6a]HH)(SCOO)(H)2	O(SCCO)	S(CCHH)2(O)2	C(CC[6a]HH)(SCOO)(H)2	O(SCCO)	109.1685	0.104	2	109.1685	0.011	2	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	O(SCCO)	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	O(SCCO)	108.1165	0.582	10	108.1165	0.339	10	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(CN[5a]HH)(SCOO)(H)2	O(SCCO)	S(CCHH)2(O)2	C(CN[5a]HH)(SCOO)(H)2	O(SCCO)	107.9393	0.937	6	107.9393	0.878	6	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CC[6,6]HH)(CCHH)(O)2	C(CHHO)(SCOO)(H)2	O(SCCO)	S(CC[6,6]HH)(CCHH)(O)2	C(CHHO)(SCOO)(H)2	O(SCCO)	108.6028	0.810	4	108.6028	0.656	4	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:	S(CC[6a]HH)(CCHH)(O)2	C(CSiHH)(SCOO)(H)2	O(SCCO)	S(CC[6a]HH)(CCHH)(O)2	C(CSiHH)(SCOO)(H)2	O(SCCO)	108.7237	1.197	4	108.7237	1.433	4	108.4129	1.244	54	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:	S(CC[5]HH)(CH3)(O)2	C(C[5]C[5]2Fe)(SCOO)(H)2	O(SCCO)	S(CC[5]HH)(CH3)(O)2	C(C[5]C[5]2Fe)(SCOO)(H)2	O(SCCO)	108.8865	0.701	4	108.8865	0.491	4	108.8865	0.491	4	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	C[6,6]-4:S-4:H-1:H-1:	S-4:	S(CC[6,6]HH)(CCHH)(O)2	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	O(SCCO)	S(CC[6,6]HH)(CCHH)(O)2	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	O(SCCO)	108.8385	0.639	4	108.8385	0.409	4	108.8385	0.409	4	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(CCHH)2(O)2	C(SCOO)(CH3)(H)2	O(SCCO)	S(CCHH)2(O)2	C(SCOO)(CH3)(H)2	O(SCCO)	108.6255	0.654	12	108.6255	0.428	12	108.6255	0.428	12	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:	S(CHHP)(CH3)(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	S(CHHP)(CH3)(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	107.6880	0.761	2	107.6880	0.579	2	107.9746	0.411	8	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:	S(CHHP)(CHHS)(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	S(CHHP)(CHHS)(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	108.0422	0.830	4	108.0422	0.688	4	107.9746	0.411	8	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:P-4:H-1:H-1:	S-4:	S(CHHP)2(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	S(CHHP)2(O)2	C(SCOO)(PO3)(H)2	O(SCCO)	108.1260	0.089	2	108.1260	0.008	2	107.9746	0.411	8	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CC[6a]CH)(CHHS)(O)2	C(SCOO)2(H)2	O(SCCO)	S(CC[6a]CH)(CHHS)(O)2	C(SCOO)2(H)2	O(SCCO)	107.6595	1.536	8	107.6595	2.359	8	107.5378	3.372	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CHHP)(CHHS)(O)2	C(SCOO)2(H)2	O(SCCO)	S(CHHP)(CHHS)(O)2	C(SCOO)2(H)2	O(SCCO)	107.4840	1.994	4	107.4840	3.974	4	107.5378	3.372	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CHHS)(CH3)(O)2	C(SCOO)(SNOO)(H)2	O(SCCO)	S(CHHS)(CH3)(O)2	C(SCOO)(SNOO)(H)2	O(SCCO)	108.9355	1.281	2	108.9355	1.640	2	107.5378	3.372	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CHHS)(CH3)(O)2	C(SCOO)(SO3)(H)2	O(SCCO)	S(CHHS)(CH3)(O)2	C(SCOO)(SO3)(H)2	O(SCCO)	107.0305	3.176	2	107.0305	10.085	2	107.5378	3.372	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	S-4:	S(CHHS)(CH3)(O)2	C(SCOO)2(H)2	O(SCCO)	S(CHHS)(CH3)(O)2	C(SCOO)2(H)2	O(SCCO)	106.9030	2.432	4	106.9030	5.915	4	107.5378	3.372	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C(SC[5,6]OO)(CH3)(H)2	O(SC[5,6]CO)	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C(SC[5,6]OO)(CH3)(H)2	O(SC[5,6]CO)	106.9755	1.391	2	106.9755	1.935	2	106.9755	1.935	2	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C(SC[6,6]OO)(CCHH)(H)2	O(SC[6,6]CO)	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C(SC[6,6]OO)(CCHH)(H)2	O(SC[6,6]CO)	107.7170	1.583	2	107.7170	2.504	2	107.7170	2.504	2	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C(SC[6]OO)(CCHO)(H)2	O(SC[6]CO)	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C(SC[6]OO)(CCHO)(H)2	O(SC[6]CO)	107.3435	0.964	2	107.3435	0.929	2	107.8476	0.664	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6]C[6]2H)(CCHH)(O)2	C(SC[6]OO)(CCHO)(H)2	O(SC[6]CO)	S(C[6]C[6]2H)(CCHH)(O)2	C(SC[6]OO)(CCHO)(H)2	O(SC[6]CO)	107.9790	0.890	14	107.9790	0.793	14	107.8476	0.664	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	S-4:	S(C[6]C[6]2H)(CCHH)(O)2	C(SC[6]OO)(CHHO)(H)2	O(SC[6]CO)	S(C[6]C[6]2H)(CCHH)(O)2	C(SC[6]OO)(CHHO)(H)2	O(SC[6]CO)	107.6397	0.390	4	107.6397	0.152	4	107.8476	0.664	20	108.1714	1.444	126	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:C-3:H-1:	S-4:	S(CCCH)(CH3)(O)2	C(CHHN)(SCOO)(CCH)(H)	O(SCCO)	S(CCCH)(CH3)(O)2	C(CHHN)(SCOO)(CCH)(H)	O(SCCO)	108.2830	0.106	2	108.2830	0.011	2	108.2830	0.011	2	107.9545	1.225	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:O-1:O-1:	S-4:C-4:C-3:H-1:	S-4:	S(CC[6a]CH)(CCCH)(O)2	C(SCOO)(CH3)(COO)(H)	O(SCCO)	S(CC[6a]CH)(CCCH)(O)2	C(SCOO)(CH3)(COO)(H)	O(SCCO)	107.6260	1.797	2	107.6260	3.231	2	107.6260	3.231	2	107.9545	1.225	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:C-4:H-1:	S-4:	S(CCCH)(CC3)(O)2	C(CCHN)(SCOO)(CH3)(H)	O(SCCO)	S(CCCH)(CC3)(O)2	C(CCHN)(SCOO)(CH3)(H)	O(SCCO)	106.7100	1.523	2	106.7100	2.320	2	106.7100	2.320	2	107.7917	4.660	34	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:	S(CCHH)(CCHS)(O)2	C(CHHO)(SCOO)2(H)	O(SCCO)	S(CCHH)(CCHS)(O)2	C(CHHO)(SCOO)2(H)	O(SCCO)	106.5288	1.946	4	106.5288	3.786	4	108.0934	3.673	28	107.7917	4.660	34	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:	S(CCHS)(CF3)(O)2	C(CCHH)(SCOO)2(H)	O(SCCO)	S(CCHS)(CF3)(O)2	C(CCHH)(SCOO)2(H)	O(SCCO)	107.9737	1.920	16	107.9737	3.686	16	108.0934	3.673	28	107.7917	4.660	34	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:	S(CCHS)(CF3)(O)2	C(CC[5a]HH)(SCOO)2(H)	O(SCCO)	S(CCHS)(CF3)(O)2	C(CC[5a]HH)(SCOO)2(H)	O(SCCO)	109.5090	1.083	4	109.5090	1.173	4	108.0934	3.673	28	107.7917	4.660	34	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:O-1:O-1:	C-4:S-4:S-4:H-1:	S-4:	S(CCHS)(CF3)(O)2	C(CC[6a]HH)(SCOO)2(H)	O(SCCO)	S(CCHS)(CF3)(O)2	C(CC[6a]HH)(SCOO)2(H)	O(SCCO)	108.7207	1.770	4	108.7207	3.134	4	108.0934	3.673	28	107.7917	4.660	34	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:O-1:O-1:	C[6]-4:S-4:S-4:H-1:	S-4:	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	O(SCCO)	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	O(SCCO)	106.2212	3.537	4	106.2212	12.513	4	106.2212	12.513	4	107.7917	4.660	34	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:1:1:	4:4:4:4:	4:	C-4:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:	S(CCCH)(CC3)(O)2	C(SCOO)(CH3)3	O(SCCO)	S(CCCH)(CC3)(O)2	C(SCOO)(CH3)3	O(SCCO)	107.2305	2.170	2	107.2305	4.709	2	107.2305	4.709	2	107.2305	4.709	2	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:2:1:	4:1:1:1:	4:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)2(NC)(O)	C(SCNO)(H)3	O(SCCN)	S(CH3)2(NC)(O)	C(SCNO)(H)3	O(SCCN)	109.4317	1.543	4	109.4317	2.381	4	109.4707	1.529	6	109.4707	1.529	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:2:1:	4:1:1:1:	4:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)2(NP)(O)	C(SCNO)(H)3	O(SCCN)	S(CH3)2(NP)(O)	C(SCNO)(H)3	O(SCCN)	109.5485	0.695	2	109.5485	0.483	2	109.4707	1.529	6	109.4707	1.529	6	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:C-3:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)2(CCC)(O)	C(SCCO)(H)3	O(SC3)	S(CH3)2(CCC)(O)	C(SCCO)(H)3	O(SC3)	109.5485	0.218	4	109.5485	0.048	4	109.5485	0.048	4	109.5485	0.048	4	104.4987	5.981	15415	104.4987	5.981	15415
952	490	863	0:SP3_SP2_SP3	S	C	O	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	S-4:	S(CH3)3(O)	C(SCCO)(H)3	O(SC3)	S(CH3)3(O)	C(SCCO)(H)3	O(SC3)	112.7016	0.382	19	112.7016	0.146	19	112.7016	0.146	19	112.7016	0.146	19	104.4987	5.981	15415	104.4987	5.981	15415