856	466	952	0:SP2_SP3_SP3	N[6,6]	C[6,6]	S	4:4:4:	3:4:4:1:	3:4:1:1:	C[6,6]-4:C[6,6]-4:S-4:	N[6,6]-3:C[6]-4:C[6]-4:H-1:	N[6,6]-3:C-4:O-1:O-1:	N[6,6](C[6,6]C[6]2H)2(SCOO)	C[6,6](N[6,6]C[6,6]S)(C[6]N[6]HH)2(H)	S(N[6,6]C[6,6]2)(CF3)(O)2	N[6,6](C[6,6]C[6]2H)2(SCOO){2|N<3>,8|H<1>}	C[6,6](N[6,6]C[6,6]S)(C[6]N[6]HH)2(H){1|H<1>,2|C<4>,2|S<4>}	S(N[6,6]C[6,6]2)(CF3)(O)2	123.7255	0.906	4	123.7255	0.820	4	123.7255	0.820	4	123.7255	0.820	4	123.7255	0.820	4	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]H)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]H)(H){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	120.5720	1.843	3	120.5720	3.397	3	120.5720	3.397	3	120.5720	3.397	3	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|S<4>,3|C<3>,3|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	116.0230	0.000	1	116.1025	0.013	2	116.1025	0.013	2	116.1025	0.013	2	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	116.1820	0.000	1	116.1025	0.013	2	116.1025	0.013	2	116.1025	0.013	2	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[6,6]-4:C[6,6a]-3:S-4:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(N[6]C[6,6a]S)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(N[6]C[6,6a]S)(H){1|C<4>,2|H<1>,6|C<3>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	120.2430	0.819	2	120.2430	0.670	2	120.2430	0.670	2	120.2430	0.670	2	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	4:2:3:1:	3:3:1:1:	C[6,6]-4:C[6]-3:S-4:	C[6,6]-4:O[6]-2:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6])(SC[6a]OO)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(N[6]C[6]S)(H){1|H<1>,4|C<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	116.2700	0.000	1	116.2700	0.000	1	116.2700	0.000	1	116.2700	0.000	1	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	4:3:2:3:	3:3:1:1:	C[6,6]-4:C[6]-3:S-4:	C[6,6]-4:C[6a]-3:O[6]-2:N[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6,6]CH)(C[6a]C[6a]2)(O[6]C[6,6a])(N[6]C[6]S)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6a]O[6])(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6]CH)(C[6a]C[6a]2)(O[6]C[6,6a])(N[6]C[6]S){4|H<1>,5|C<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.5860	0.000	1	119.5860	0.000	1	119.5860	0.000	1	119.5860	0.000	1	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-3:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6,6a]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,6|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6,6a]HH)(N[6]C[6]S)(H){1|O<1>,2|C<3>,2|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.5110	0.000	1	117.5110	0.000	1	118.7480	3.060	2	118.7480	3.060	2	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-3:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|O<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.9850	0.000	1	119.9850	0.000	1	118.7480	3.060	2	118.7480	3.060	2	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6a]-3:C[6,6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2C)(N[6]C[6]S)(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,4|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	121.4040	0.000	1	121.4040	0.000	1	121.4040	0.000	1	121.4040	0.000	1	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S-4:	C[5,6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(SCOO)	C[6,6](C[5,6,6]C[5,6,6]O[5]H)(C[6]C[6]HO)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(CC3)(O)2	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>}	C[6,6](C[5,6,6]C[5,6,6]O[5]H)(C[6]C[6]HO)(N[6]C[6]S)(H){1|O<2>,3|C<4>,4|H<1>}	S(N[6]C[6,6]C[6])(CC3)(O)2	121.2455	0.282	2	121.2455	0.080	2	121.2455	0.080	2	121.2455	0.080	2	119.4039	4.570	14	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:2:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:O[6]-2:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(O[6]C[6])(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]S)(O[6]C[6])(CCHH)(H){2|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.1250	0.000	1	117.1250	0.000	1	117.1250	0.000	1	117.1250	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(H)2{1|H<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.0250	0.000	1	116.0250	0.000	1	116.0250	0.000	1	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(H)2{1|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.1270	1.051	2	117.1270	1.104	2	118.1353	3.602	3	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6a]HH)(SC[6a]OO){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(H)2{1|H<1>,1|N<2>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.1520	0.000	1	120.1520	0.000	1	118.1353	3.602	3	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.1920	0.000	1	117.1920	0.000	1	117.0160	0.839	9	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2{3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.6208	0.513	5	117.6208	0.263	5	117.0160	0.839	9	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2{1|S<4>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.9493	0.442	3	115.9493	0.195	3	117.0160	0.839	9	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(N[6]C[5,6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6](N[6]C[6,6a]S)(N[6]C[5,6]C)(H)2{1|C<4>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	122.6920	0.000	1	122.6920	0.000	1	122.6920	0.000	1	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)(SC[6a]OO){5|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9150	0.000	1	115.9150	0.000	1	115.9150	0.000	1	117.4788	3.491	15	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[5a,6]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[5a,6]S)(C[6a]C[6a]2)(C[6]C[6]H)(H)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,5|C<3>}	C[6](N[6]C[5a,6]S)(C[6a]C[6a]2)(C[6]C[6]H)(H){2|H<1>,5|C<3>}	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	118.4700	0.000	1	118.4700	0.000	1	118.4700	0.000	1	118.2680	0.792	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.4440	0.000	1	119.4440	0.000	1	118.5265	1.684	2	118.2680	0.792	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]N)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|H<1>,1|N<3>,5|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]N)(H){3|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.6090	0.000	1	117.6090	0.000	1	118.5265	1.684	2	118.2680	0.792	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:N[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(N[6]S[6]C)(CC[6a]C)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(N[6]S[6]C)(CC[6a]C)(H){2|C<3>,2|O<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.5490	0.000	1	117.5490	0.000	1	117.5490	0.000	1	118.2680	0.792	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6a]-3:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](C[6a]C[6a]N[6a])(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]N[6a])(N[6]C[6,6a]S)(C[6]C[6]HH)(H){3|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.1130	0.000	1	116.1130	0.000	1	116.1130	0.000	1	117.9418	1.243	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H){1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.0970	0.000	1	118.0970	0.000	1	118.4930	0.314	2	117.9418	1.243	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CHHI)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CHHI)(H){3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.8890	0.000	1	118.8890	0.000	1	118.4930	0.314	2	117.9418	1.243	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|F<1>,1|H<1>,6|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H){1|O<1>,2|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.7760	0.000	1	118.7760	0.000	1	118.3050	0.444	2	117.9418	1.243	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.8340	0.000	1	117.8340	0.000	1	118.3050	0.444	2	117.9418	1.243	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:4:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-3:N[6]-3:C-4:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CH)(SCOO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(CCHH)(H)	S(N[6]C[6,6a]C[6])(CH3)(O)2	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>}	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(CH3)(O)2	116.7190	0.000	1	116.7190	0.000	1	116.7190	0.000	1	116.7190	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	115.8110	0.352	2	115.8110	0.124	2	115.8110	0.124	2	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5a,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5a,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[6](N[6]C[5a,6]S)(C[6]C[6]HH)(H)2{3|C<3>}	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	117.5470	0.000	1	117.5470	0.000	1	117.5470	0.000	1	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6,6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6,6]C[6]3)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6,6]C[6]3)(H)2{1|C<4>,3|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.7940	4.712	2	116.7940	22.204	2	116.7940	22.204	2	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]HO)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]HO)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	120.2180	0.000	1	120.2180	0.000	1	118.6843	1.584	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]SiH)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]SiH)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	117.1590	0.000	1	118.1730	0.807	3	118.6843	1.584	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]SiH)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]SiH)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	118.6800	0.269	2	118.1730	0.807	3	118.6843	1.584	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	113.2830	0.000	1	114.2365	1.818	2	115.5910	3.730	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2{1|H<1>,1|O<2>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.1900	0.000	1	114.2365	1.818	2	115.5910	3.730	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]O[6]CH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]O[6]CH)(H)2{2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.9370	0.000	1	115.9370	0.000	1	115.5910	3.730	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]S[6]HH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]S[6]HH)(H)2{2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.9540	0.000	1	117.9540	0.000	1	115.5910	3.730	4	116.9122	5.056	13	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:3:1:	3:3:1:1:	C[5a,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[5a,6]S)(C[6]C[6]BrC)(C[6a]C[6a]2)(H)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Br<1>,1|C<4>,1|O<2>,5|C<3>}	C[6](N[6]C[5a,6]S)(C[6]C[6]BrC)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,4|C<3>}	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	116.4630	0.000	1	116.4630	0.000	1	116.3710	0.017	2	116.1443	0.163	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:3:1:	3:3:1:1:	C[5a,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[5a,6]S)(C[6]C[6]ClC)(C[6a]C[6a]2)(H)	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|O<2>,5|C<3>}	C[6](N[6]C[5a,6]S)(C[6]C[6]ClC)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,4|C<3>}	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	116.2790	0.000	1	116.2790	0.000	1	116.3710	0.017	2	116.1443	0.163	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6,6]-4:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6,6]C[6]3)(C[6a]C[6a]2)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,6|C<3>}	C[6](N[6]C[6,6a]S)(C[6,6]C[6]3)(C[6a]C[6a]2)(H){1|Br<1>,2|H<1>,2|N<3>,2|O<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.6910	0.000	1	115.6910	0.000	1	115.6910	0.000	1	116.1443	0.163	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[5,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(CH3)(H)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5])(C[6]C[6]CH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(CH3)(H){2|C<3>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	115.9150	0.000	1	115.9150	0.000	1	115.9150	0.000	1	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]SiH)(CH3)(H)	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|Si<3>,1|C<4>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]SiH)(CH3)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6,6a]C[6])(O)2	119.2480	0.000	1	119.2480	0.000	1	119.2480	0.000	1	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]CC)(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CC)(CCHH)(H){2|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	121.1130	0.000	1	121.1130	0.000	1	119.3882	5.535	5	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]HN)(CF3)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]HN)(CF3)(H){1|C<4>,1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.9640	0.000	1	119.9640	0.000	1	119.3882	5.535	5	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]O[6]CC)(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6]O[6]CC)(CCHH)(H){2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	121.6020	0.000	1	121.6020	0.000	1	119.3882	5.535	5	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]O[6]HH)(CCCO)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[6](N[6]C[6,6a]S)(C[6]O[6]HH)(CCCO)(H){2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.7630	0.000	1	115.7630	0.000	1	119.3882	5.535	5	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H){2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.4990	0.000	1	118.4990	0.000	1	119.3882	5.535	5	118.8720	5.393	7	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[4,6]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[4,6]S)(H)2	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[4,6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	117.9420	0.000	1	117.9420	0.000	1	117.9420	0.000	1	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6,6a]S)(H)2{1|C<4>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.6555	0.168	2	120.6555	0.028	2	120.1577	0.758	3	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]N[4]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[4,6]C[4,6]N[4]H)(N[6]C[6,6a]S)(H)2{1|H<1>,2|C<3>,2|C<4>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.1620	0.000	1	119.1620	0.000	1	120.1577	0.758	3	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[3,5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[5,6]C[3,5,6]C[5]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.3330	0.000	1	116.3330	0.000	1	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2{1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.1670	0.000	1	119.8143	3.535	7	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.2650	1.565	3	119.8143	3.535	7	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2{1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.1390	0.000	1	119.8143	3.535	7	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2{2|H<1>,2|N<2>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	123.3210	0.000	1	119.8143	3.535	7	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6,6a]S)(H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.2780	0.000	1	119.8143	3.535	7	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5]2C[6])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5]2C[6])(N[6]C[6,6a]S)(H)2{1|C<4>,3|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	114.1200	0.000	1	117.0340	16.983	2	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5]2C[6])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[5,6]C[5]2C[6])(N[6]C[6,6a]S)(H)2{1|O<1>,2|C<3>,2|C<4>,4|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.9480	0.000	1	117.0340	16.983	2	118.9101	6.399	10	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6]C[6,6]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[5,6]C[6,6]H)(N[6]C[6,6a]S)(H)2{1|H<1>,1|O<2>,2|C<4>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.5730	0.000	1	115.5730	0.000	1	118.0600	22.453	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	121.9855	1.258	2	118.8890	29.556	3	118.0600	22.453	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	112.6960	0.000	1	118.8890	29.556	3	118.0600	22.453	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3,6]CC)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	C[6](C[6]C[3,6]CC)(N[6]C[6,6a]S)(H)2{1|N<2>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.8970	0.000	1	118.8970	0.000	1	116.5252	12.098	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]O)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6]C[6a]C[6]O)(N[6]C[6,6a]S)(H)2{1|O<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.9930	0.000	1	115.2810	27.558	2	116.5252	12.098	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]O)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[6](C[6]C[6a]C[6]O)(N[6]C[6,6a]S)(H)2{5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	111.5690	0.000	1	115.2810	27.558	2	116.5252	12.098	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6,6a]S)(H)2{4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.6420	0.000	1	116.6420	0.000	1	116.5252	12.098	4	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]O)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]O)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[6]C[3,6]HH)(N[6]C[6]S)(H)2{1|H<1>,1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4450	0.000	1	117.4450	0.000	1	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,5,6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6](C[6]C[5,5,6,6]HH)(N[6]C[6]S)(H)2{1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7230	0.000	1	117.7230	0.000	1	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]C)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[6]C[5,6,6]HH)(N[6]C[6]S)(H)2{1|C<3>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.6830	0.000	1	120.6830	0.000	1	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]O)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4840	0.000	1	117.4840	0.000	1	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1900	0.000	1	117.1900	0.000	1	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(N[6]C[6]S)(H)2{1|O<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2365	0.569	2	120.2365	0.324	2	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(H)2{1|N<2>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7170	0.000	1	116.7170	0.000	1	118.4644	2.679	8	118.4524	7.175	30	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(OSi)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]O)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(OSi)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6110	0.000	1	117.6110	0.000	1	117.9835	0.278	2	117.9835	0.278	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(OC)(H)	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(OC)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(N[6]C[6]2)(O)2	118.3560	0.000	1	118.3560	0.000	1	117.9835	0.278	2	117.9835	0.278	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6,6a]S)(C[6a]C[6a]2)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){2|C<4>,2|H<1>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6,6a]S)(C[6a]C[6a]2)(H){1|N<3>,1|O<2>,4|H<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	120.2180	0.000	1	120.2180	0.000	1	120.7565	0.580	2	119.4785	2.391	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO)	C[6](C[6,6]C[6,6a]C[6,6]H)(N[6]C[6,6a]S)(C[6a]C[6a]2)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(SC[6a]OO){1|C<4>,2|H<1>,5|C<3>}	C[6](C[6,6]C[6,6a]C[6,6]H)(N[6]C[6,6a]S)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,6|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	121.2950	0.000	1	121.2950	0.000	1	120.7565	0.580	2	119.4785	2.391	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(CCC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(CCC)(H){1|C<3>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0260	0.000	1	118.0260	0.000	1	118.2005	0.061	2	119.4785	2.391	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CCH)(H){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3750	0.000	1	118.3750	0.000	1	118.2005	0.061	2	119.4785	2.391	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]C)(N[6]C[6,6a]S)(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[6]C[6a]C[6]C)(N[6]C[6,6a]S)(CCHH)(H){1|H<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.3380	0.000	1	118.3380	0.000	1	118.3380	0.000	1	117.9160	1.916	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]O)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]N[5a,6]HH)(N[6]C[6]S)(CBrHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]O)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[5a,6]HH)(N[6]C[6]S)(CBrHH)(H){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3700	0.000	1	116.3700	0.000	1	117.7050	3.564	2	117.9160	1.916	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CBrHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CBrHH)(H){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0400	0.000	1	119.0400	0.000	1	117.7050	3.564	2	117.9160	1.916	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{1|O<1>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5835	0.286	2	116.5835	0.082	2	116.5835	0.082	2	116.5835	0.082	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]C)(SCOO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]C)(SCOO){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,4|C<3>}	S(N[6]C[6]2)(CH3)(O)2	117.9660	0.000	1	117.9660	0.000	1	117.9660	0.000	1	117.9660	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:2:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HO)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(OC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HO)(C[6]C[6]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(OC)(H){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(SC[6a]OO){1|C<4>,4|C<3>}	C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6900	0.000	1	118.6900	0.000	1	118.6900	0.000	1	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]N)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]N)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|N<3>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.8600	0.000	1	114.8600	0.000	1	117.6170	5.910	4	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]S)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]S)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|S<2>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.9050	0.000	1	119.9050	0.000	1	117.6170	5.910	4	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(SC[6a]OO){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3980	0.000	1	119.3980	0.000	1	117.6170	5.910	4	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]S[6]C)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]S[6]C)(SC[6a]OO){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|S<2>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3050	0.000	1	116.3050	0.000	1	117.6170	5.910	4	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0760	0.000	1	119.0760	0.000	1	119.3675	0.170	2	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]N[6]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6590	0.000	1	119.6590	0.000	1	119.3675	0.170	2	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-3:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]N[6]C)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	C[6](C[6]N[6]C)(N[6]C[6]S)(CCH)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.0390	0.000	1	116.0390	0.000	1	116.0390	0.000	1	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S)(H){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8860	0.000	1	116.8860	0.000	1	116.8860	0.000	1	117.8687	3.454	9	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]C)(SC[6a]OO){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCHH)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4480	0.000	1	116.4480	0.000	1	116.4480	0.000	1	116.7015	0.129	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9550	0.000	1	116.9550	0.000	1	116.9550	0.000	1	116.7015	0.129	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]O[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]O[6]HH)(N[6]C[6]S)(H){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8840	0.000	1	118.8840	0.000	1	118.5380	0.239	2	118.5380	0.239	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(SC[6a]OO){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|O<1>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1920	0.000	1	118.1920	0.000	1	118.5380	0.239	2	118.5380	0.239	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.9010	0.000	1	119.9010	0.000	1	119.0080	1.915	3	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5615	1.623	2	118.5615	2.634	2	119.0080	1.915	3	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|O<1>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3353	0.491	3	116.3353	0.242	3	116.9103	1.483	4	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6,6]C[3,6]N[6,6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[6,6]C[3,6]N[6,6]H)(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6350	0.000	1	118.6350	0.000	1	116.9103	1.483	4	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6360	0.280	2	118.6360	0.078	2	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(H)2{1|C<4>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3540	0.000	1	120.3540	0.000	1	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2{1|C<4>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9530	0.000	1	115.9530	0.000	1	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.1020	0.000	1	114.1020	0.000	1	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3560	0.000	1	118.3560	0.000	1	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8470	0.000	1	118.8470	0.000	1	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7040	0.000	1	119.7040	0.000	1	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]S)(SC[6a]OO)	C[6](C[6]C[6]HS)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]S)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HS)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6415	3.951	2	117.6415	15.607	2	117.9871	5.047	10	117.9139	3.836	17	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:2:2:	3:4:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:O-2:O-2:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]OO)(C[6]C[6]C)(SCOO)	C[6](C[6]C[6]OO)(N[6]C[6]S)(OC)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]OO)(C[6]C[6]C)(SCOO){2|C<4>,2|O<2>}	C[6](C[6]C[6]OO)(N[6]C[6]S)(OC)2{2|C<3>,2|H<1>}	S(N[6]C[6]2)(CH3)(O)2	123.5290	0.000	1	123.5290	0.000	1	123.5290	0.000	1	123.5290	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]O[6]O)(SC[6a]OO){1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5190	0.000	1	119.5190	0.000	1	119.5190	0.000	1	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO)	C[6](C[6]C[6]HH)(C[6]C[6]2)(N[6]C[6]S)(H)	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]H)(SC[6]OO){3|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]2)(N[6]C[6]S)(H){1|C<2>,1|O<1>,2|C<3>,3|H<1>}	S(C[6]C[6]2)(N[6]C[6]2)(O)2	120.5160	0.000	1	120.5160	0.000	1	120.5160	0.000	1	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SC[6a]OO)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SC[6a]OO){1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7040	1.230	2	118.7040	1.514	2	118.5760	0.534	6	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,1|O<2>,2|C<3>,2|F<1>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3950	0.191	2	118.5120	0.368	4	118.5760	0.534	6	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6290	1.007	2	118.5120	0.368	4	118.5760	0.534	6	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCS)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCS)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.0110	0.000	1	121.0110	0.000	1	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|H<1>,1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9130	0.000	1	118.0530	0.039	2	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1930	0.000	1	118.0530	0.039	2	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1490	0.000	1	118.1490	0.000	1	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]N[6]O)(SC[6a]OO)	C[6](C[6]C[6]HI)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]N[6]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	C[6](C[6]C[6]HI)(N[6]C[6]S)(CCH)(H){1|N<3>,1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.2000	0.000	1	118.2000	0.000	1	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H){1|O<1>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0940	0.000	1	117.0940	0.000	1	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6364	0.511	5	118.6364	0.262	5	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8865	0.599	2	118.8865	0.359	2	118.5781	0.888	13	118.7146	0.878	21	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:3:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SCOO)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(SCOO){1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|O<1>,2|H<1>,4|C<3>}	S(N[6]C[6]2)(CH3)(O)2	118.8790	0.000	1	118.8790	0.000	1	118.8790	0.000	1	118.8790	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCHH)(H){1|O<1>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0160	0.000	1	120.0160	0.000	1	118.7073	1.506	3	119.0925	1.598	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CBrCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]O)(SC[6a]OO){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CBrCH)(H){1|O<1>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0530	0.666	2	118.0530	0.444	2	118.7073	1.506	3	119.0925	1.598	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:P-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HP)(C[6]N[6]O)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(PO3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HP)(C[6]N[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(PO3)(H){1|N<2>,1|N<3>,1|O<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2480	0.000	1	120.2480	0.000	1	120.2480	0.000	1	119.0925	1.598	4	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:2:	4:3:4:1:	3:3:1:1:	C[6]-4:S-4:N[6]-2:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6]CH)(SC[6a]OO)(N[6]C[6])	C[6](C[6]C[6]HH)(N[6]N[6]S)(CC[6a]HH)(H)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]N[6]S)(CC[6a]HH)(H){1|C<3>,2|H<1>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	119.4440	0.000	1	119.4440	0.000	1	119.4440	0.000	1	119.4440	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){3|C<3>}	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2{1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.2530	0.000	1	119.2530	0.000	1	120.1355	1.558	2	119.5705	3.665	6	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO){5|C<3>}	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.0180	0.000	1	121.0180	0.000	1	120.1355	1.558	2	119.5705	3.665	6	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|S<2>,3|H<1>}	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	121.7360	0.000	1	121.7360	0.000	1	121.7360	0.000	1	119.5705	3.665	6	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2770	0.000	1	117.2770	0.000	1	117.2770	0.000	1	119.5705	3.665	6	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.7540	0.000	1	120.7540	0.000	1	119.0695	5.675	2	119.5705	3.665	6	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6]O)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.3850	0.000	1	117.3850	0.000	1	119.0695	5.675	2	119.5705	3.665	6	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO){3|C<3>}	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2{1|H<1>,2|C<3>,3|C<4>}	S(N[6]C[6]2)(CF3)(O)2	118.5180	0.000	1	118.5180	0.000	1	119.1295	0.748	2	119.1295	0.748	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO){5|C<3>}	C[6](C[6]C[6,6a]C[6])(N[6]C[6]S)(H)2{1|H<1>,2|C<4>,3|C<3>}	S(N[6]C[6]2)(CF3)(O)2	119.7410	0.000	1	119.7410	0.000	1	119.1295	0.748	2	119.1295	0.748	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){2|C<4>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0340	0.000	1	120.0340	0.000	1	120.0340	0.000	1	119.9890	2.519	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[4,6]HH)(SC[6a]OO){5|C<3>}	C[6](C[6]C[4,6]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,4|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3800	0.000	1	118.3800	0.000	1	118.3800	0.000	1	119.9890	2.519	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5530	0.000	1	121.5530	0.000	1	121.5530	0.000	1	119.9890	2.519	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:C[5a]-3:N[6]-3:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[6]C[6]S)(H)	S(N[6]C[6]2)(CC[6a]HH)(O)2	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[6]C[6]S)(H){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	S(N[6]C[6]2)(CC[6a]HH)(O)2	122.1185	0.373	2	122.1185	0.139	2	122.1185	0.139	2	121.6820	0.641	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SCOO){5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){2|C<4>,3|H<1>,5|C<3>}	S(N[6]C[6]2)(CF3)(O)2	120.8090	0.000	1	120.8090	0.000	1	120.8090	0.000	1	121.6820	0.641	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C[6a])(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){3|C<3>}	C[6](C[6]C[4,6]C[6a])(N[6]C[6]S)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.5200	0.000	1	120.5200	0.000	1	120.4125	0.023	2	118.6257	9.590	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3050	0.000	1	120.3050	0.000	1	120.4125	0.023	2	118.6257	9.590	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:P[6]-4:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(P[6]O[6]CO)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]P[6]S)(CH3)(H)	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6,6a]CH)(P[6]O[6]CO)(SC[6a]OO){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]P[6]S)(CH3)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(N[6]C[6]P[6])(C[6a]C[6a]2)(O)2	115.0520	0.000	1	115.0520	0.000	1	115.0520	0.000	1	118.6257	9.590	3	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCHH)(H)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SCOO){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCHH)(H){3|C<3>,3|H<1>}	S(N[6]C[6]2)(CF3)(O)2	119.7670	0.000	1	119.7670	0.000	1	119.7670	0.000	1	119.7670	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.7150	0.000	1	117.7150	0.000	1	117.7150	0.000	1	117.7150	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5200	0.000	1	118.6660	1.459	2	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.8120	0.000	1	118.6660	1.459	2	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HO)(N[6]C[6]S)(H){2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5690	0.000	1	121.5690	0.000	1	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.1700	0.000	1	121.7014	2.632	5	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.8030	0.000	1	121.7014	2.632	5	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.3230	0.000	1	121.7014	2.632	5	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.6700	0.000	1	121.7014	2.632	5	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5410	0.000	1	121.7014	2.632	5	120.9260	3.660	8	120.9260	3.660	8	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{3|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2500	0.000	1	120.2500	0.000	1	120.2500	0.000	1	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6,6]C[6]3)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	C[6](C[6,6]C[6]3)(N[6]C[6]S)(H)2{4|C<4>,7|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.0640	0.000	1	121.0640	0.000	1	121.0640	0.000	1	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[5a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	121.2720	0.000	1	121.2720	0.000	1	121.2720	0.000	1	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	124.5810	0.000	1	124.5810	0.000	1	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1010	0.000	1	118.4780	0.284	2	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8550	0.000	1	118.4780	0.284	2	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.2500	0.000	1	119.8444	1.195	5	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7650	0.229	2	119.8444	1.195	5	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2210	0.371	2	119.8444	1.195	5	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7620	0.000	1	119.1327	0.454	3	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.9100	0.000	1	119.1327	0.454	3	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7260	0.000	1	119.1327	0.454	3	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.2590	0.000	1	119.2590	0.000	1	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]SiH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Si<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]SiH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.9730	0.000	1	120.9730	0.000	1	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.8460	0.000	1	123.8460	0.000	1	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5255	2.419	2	121.5255	5.852	2	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.1100	0.000	1	123.1100	0.000	1	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.1830	0.000	1	119.1830	0.000	1	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.1250	0.000	1	119.9953	0.574	3	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|F<1>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3560	0.000	1	119.9953	0.574	3	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.5050	0.000	1	119.9953	0.574	3	120.3602	3.476	21	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CCH)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(N[6]C[6]2)(CCH)(O)2	121.2280	0.000	1	121.2280	0.000	1	121.2280	0.000	1	120.4552	2.975	25	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[5,6,6]HH)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(CC3)(O)2	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>}	C[6](C[6]C[5,6,6]HH)(N[6]C[6,6]S)(H)2{1|H<1>,1|O<2>,3|C<4>}	S(N[6]C[6,6]C[6])(CC3)(O)2	120.0595	0.486	2	120.0595	0.236	2	120.0595	0.236	2	120.8066	0.602	11	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SCOO)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6]HH)2(SCOO){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,1|S<4>,4|H<1>}	S(N[6]C[6]2)(CF3)(O)2	120.9847	0.544	6	120.9847	0.296	6	120.9847	0.296	6	120.8066	0.602	11	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CC[6a]HH)(O)2	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(SCOO){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(H)2{1|H<1>,3|C<3>}	S(N[6]C[6]2)(CC[6a]HH)(O)2	120.8890	1.708	2	120.8890	2.919	2	120.9487	1.470	3	120.8066	0.602	11	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|H<1>,1|S<4>,2|C<4>}	S(N[6]C[6]2)(CF3)(O)2	121.0680	0.000	1	121.0680	0.000	1	120.9487	1.470	3	120.8066	0.602	11	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6]C[6]2H)(N[6]C[6]2)(O)2	121.7995	0.718	2	121.7995	0.515	2	121.7995	0.515	2	121.7995	0.515	2	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6]S)(H){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.1590	0.000	1	122.1590	0.000	1	122.1590	0.000	1	120.7508	4.124	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.1930	0.000	1	122.1930	0.000	1	119.9360	5.724	3	120.7508	4.124	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|H<1>,1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.1870	0.000	1	120.1870	0.000	1	119.9360	5.724	3	120.7508	4.124	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCC)(H){1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4280	0.000	1	117.4280	0.000	1	119.9360	5.724	3	120.7508	4.124	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:N-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.7870	0.000	1	121.7870	0.000	1	121.7870	0.000	1	120.7508	4.124	5	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.4090	0.000	1	122.0920	0.201	2	122.0920	0.201	2	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H){2|C<4>,2|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.7750	0.000	1	122.0920	0.201	2	122.0920	0.201	2	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(CH3)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7940	0.000	1	115.7940	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(CH3)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0490	0.000	1	120.0490	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.1970	0.000	1	121.1970	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5230	0.000	1	121.6575	0.036	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.7920	0.000	1	121.6575	0.036	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Si<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.2680	0.000	1	121.2680	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.7780	0.000	1	122.1610	0.761	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5440	0.000	1	122.1610	0.761	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.9110	0.000	1	121.9110	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.7895	0.313	2	122.7895	0.098	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6a]C[6]O)(N[6]C[6]S)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.8330	0.000	1	122.8330	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<4>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(CCHH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.1160	0.000	1	119.1160	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H){1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0760	0.000	1	118.0760	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7990	0.000	1	116.7990	0.000	1	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5140	0.000	1	117.4795	1.864	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.4450	0.000	1	117.4795	1.864	2	120.3069	5.713	17	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:C-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	S(N[6]C[6]2)(CCH)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){2|H<1>,3|C<4>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,4|H<1>}	S(N[6]C[6]2)(CCH)(O)2	122.3290	0.000	1	122.3290	0.000	1	122.3290	0.000	1	120.5865	5.290	20	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(CClHH)(H)	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(CClHH)(H){1|C<4>,1|S<4>,2|H<1>}	S(N[6]C[6]2)(CF3)(O)2	119.4430	0.000	1	119.4430	0.000	1	119.4430	0.000	1	119.4430	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP2_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.1840	0.000	1	120.1840	0.000	1	120.1840	0.000	1	120.1840	0.000	1	119.0023	4.989	242	119.0966	5.226	260
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[3x6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[3x6]-4:C[6,6]-4:S-4:	C[6,6,6a]-3:C[6,6]-4:N[6,6]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(N[6,6]C[6,6]S)(H)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(N[6,6]C[6,6]S)(H){1|C<4>,2|C<3>,5|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	120.3828	4.985	5	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[3x6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[3x6]-4:C[6,6]-4:S-4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H){1|N<3>,2|C<4>,3|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	120.8050	0.000	1	120.8050	0.000	1	120.8050	0.000	1	118.7595	8.368	2	120.3828	4.985	5	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[3x6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6,6]-4:C[3x6]-4:S-4:	C[6,6]-4:C[6,6]-3:N[6,6]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO)	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	C[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(N[6,6]C[6,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	116.7140	0.000	1	116.7140	0.000	1	116.7140	0.000	1	118.7595	8.368	2	120.3828	4.985	5	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[3x6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[3x6]-4:C[3x6]-4:S-4:	C[6,6]-4:C[6,6]-4:N[6,6]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6]2H)2(SC[6a]OO)	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(N[6,6]C[3x6]S)(H)	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)2(SC[6a]OO){2|Br<1>,2|C<4>,6|H<1>}	C[3x6](C[6,6]C[3x6]BrH)(C[6,6]C[3x6]HH)(N[6,6]C[3x6]S)(H){1|O<2>,2|C<4>,3|H<1>}	S(N[6,6]C[3x6]2)(C[6a]C[6a]2)(O)2	121.8465	1.384	2	121.8465	1.915	2	121.8465	1.915	2	121.8465	1.915	2	120.3828	4.985	5	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[6,6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3x6]-4:C[6,6]-4:S-4:	C[3x6]-4:N[6,6]-3:H-1:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(N[6,6]C[3x6]S)(H)2	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(N[6,6]C[3x6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	116.0100	0.000	1	116.0100	0.000	1	116.0100	0.000	1	116.4335	0.359	2	116.6972	7.973	6	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[6,6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6,6]-4:C[6,6]-4:S-4:	C[4,6,6]-4:N[6,6]-3:H-1:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO)	C[6,6](C[4,6,6]C[4,6]2H)(N[6,6]C[6,6]S)(H)2	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6,6](C[4,6,6]C[4,6]2H)(N[6,6]C[6,6]S)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	116.4335	0.359	2	116.6972	7.973	6	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[6,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6,6]-4:C[3x6]-4:S-4:	C[3x6]-4:N[6,6]-3:C[6a]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO)	C[6,6](C[3x6]C[6,6]2H)(N[6,6]C[3x6]S)(C[6a]C[6a]2)(H)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(N[6,6]C[3x6]S)(C[6a]C[6a]2)(H){1|C<4>,3|C<3>,6|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	117.9610	0.000	1	117.9610	0.000	1	117.9610	0.000	1	117.1345	1.366	2	116.6972	7.973	6	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[6,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6,6]-4:C[6,6]-4:S-4:	C[4,6,6]-4:N[6,6]-3:C[6a]-3:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO)	C[6,6](C[4,6,6]C[4,6]2C)(N[6,6]C[6,6]S)(C[6a]C[6a]2)(H)	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	N[6,6](C[6,6]C[4,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6,6](C[4,6,6]C[4,6]2C)(N[6,6]C[6,6]S)(C[6a]C[6a]2)(H){1|C<4>,1|N<2>,3|C<3>,5|H<1>}	S(N[6,6]C[6,6]2)(C[6a]C[6a]2)(O)2	116.3080	0.000	1	116.3080	0.000	1	116.3080	0.000	1	117.1345	1.366	2	116.6972	7.973	6	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[6,6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[3x6]-4:C[6,6]-4:S-4:	C[3x6]-4:N[6,6]-3:C-4:H-1:	N[6,6]-3:C[6a]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO)	C[6,6](C[3x6]C[6,6]2H)(N[6,6]C[3x6]S)(CC[6a]HH)(H)	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	C[6,6](C[3x6]C[6,6]2H)(N[6,6]C[3x6]S)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S(N[6,6]C[3x6]C[6,6])(C[6a]C[6a]2)(O)2	120.8570	0.000	1	120.8570	0.000	1	120.8570	0.000	1	120.8570	0.000	1	116.6972	7.973	6	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6,6]	C[6,6]	S	5:4:4:	4:3:1:1:	3:4:4:4:	Nb[3x6]-5:C[6,6]-4:S-4:	C[3x6]-4:N[6,6]-3:H-1:H-1:	N[6,6]-3:C-4:C-4:C-4:	N[6,6](Nb[3x6]N[3x6]N[6,6]NO)(C[6,6]C[3x6]HH)(SC3)	C[6,6](C[3x6]C[3x6]C[6,6]C)(N[6,6]Nb[3x6]S)(H)2	S(N[6,6]Nb[3x6]C[6,6])(CH3)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>}	C[6,6](C[3x6]C[3x6]C[6,6]C)(N[6,6]Nb[3x6]S)(H)2{1|C<3>,1|N<2>,1|O<2>,2|H<1>,2|N<3>}	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	112.1900	0.000	1	116.6972	7.973	6	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){2|C<4>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	113.0490	0.000	1	113.0490	0.000	1	114.0247	0.440	4	114.0247	0.440	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|S<4>,3|C<3>,3|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	114.4960	0.000	1	114.3385	0.050	2	114.0247	0.440	4	114.0247	0.440	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|S<4>,3|C<3>,3|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	114.1810	0.000	1	114.3385	0.050	2	114.0247	0.440	4	114.0247	0.440	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6,6]-4:S-4:	C[6,6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO)	C[6,6](C[6,6]C[6]S[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(SC[6a]OO){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]S[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	S(N[6]C[6,6a]C[6,6])(C[6a]C[6a]2)(O)2	114.3730	0.000	1	114.3730	0.000	1	114.0247	0.440	4	114.0247	0.440	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	4:2:3:1:	3:3:1:1:	C[6,6]-4:C[6]-3:S-4:	C[6,6]-4:O[6]-2:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]C)(SC[6a]OO)	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]C)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6,6](C[6,6]C[6]2H)(O[6]C[6,6a])(N[6]C[6]S)(H){3|H<1>,5|C<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	115.3870	0.000	1	115.3870	0.000	1	115.3870	0.000	1	115.3870	0.000	1	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[6,6]-4:C[6]-3:S-4:	C[6,6]-4:C[6a]-3:C[6]-3:N[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO)	C[6,6](C[6,6]C[6]N[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6a]N[6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[6,6](C[6,6]C[6]N[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6]S){1|N<2>,5|C<3>,5|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	118.2140	0.000	1	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6,6]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]N[6])(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]N[6])(N[6]C[6]S)(H){2|C<4>,3|C<3>,5|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.8475	0.066	2	119.8475	0.004	2	119.8475	0.004	2	119.8475	0.004	2	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]HH)(N[6]C[6]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	121.0410	0.000	1	119.3270	5.876	2	119.3270	5.876	2	119.9945	2.572	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]HH)(N[6]C[6]S)(H){1|S<4>,3|H<1>,4|C<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.6130	0.000	1	119.3270	5.876	2	119.3270	5.876	2	119.9945	2.572	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[5a,6]-3:C[6,6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]CH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6,6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]CH)(N[6]C[6]S)(H){2|C<4>,3|C<3>,3|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.6620	0.240	2	120.6620	0.058	2	120.6620	0.058	2	119.9945	2.572	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:O[6]-2:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6]2H)(N[6]C[6]S)(O[6]C[6])(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(N[6]C[6]S)(O[6]C[6])(H){1|C<3>,2|C<4>,7|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.0380	0.000	1	119.0380	0.000	1	119.0380	0.000	1	119.0380	0.000	1	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6,6]C[5]C)(C[6]C[6]H)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|H<1>,4|C<4>}	C[6,6](C[6,6]C[6,6]C[5]C)(C[6]C[6]H)(N[6]C[6]S)(H){1|O<2>,3|H<1>,5|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.8260	0.544	2	117.8260	0.296	2	118.8300	3.172	3	118.8300	3.172	3	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]H)(N[6]C[6]S)(H){3|C<4>,6|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.8380	0.000	1	120.8380	0.000	1	118.8300	3.172	3	118.8300	3.172	3	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[4,6,6]-4:C[6]-3:N[6]-3:C-4:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]H)(N[6]C[6]S)(CH3)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6,6](C[4,6,6]C[4,6]2H)(C[6]C[6]H)(N[6]C[6]S)(CH3){1|C<4>,2|C<3>,4|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	121.9930	0.000	1	121.9930	0.000	1	121.9930	0.000	1	121.9930	0.000	1	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[3x6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO)	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6]C[6]CH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,5|C<4>}	C[6,6](C[3x6]C[3x6]C[6,6]C)(C[6]C[6]CH)(N[6]C[6]S)(H){1|C<3>,4|C<4>,4|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	122.8380	0.000	1	122.8380	0.000	1	122.8380	0.000	1	119.4087	6.299	6	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6,6](C[6,6]C[6,6a]O[6]H)(C[6]C[6]HO)(N[6]C[6]S)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.2970	0.000	1	120.2970	0.000	1	118.7228	4.346	5	119.4087	6.299	6	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<3>,2|C<4>,5|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	118.0610	0.000	1	118.0610	0.000	1	118.7228	4.346	5	119.4087	6.299	6	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,5|H<1>}	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<3>,1|C<4>,5|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.8040	0.000	1	119.8040	0.000	1	118.7228	4.346	5	119.4087	6.299	6	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[5a,6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[5a,6]HH)(N[6]C[6]S)(H){1|C<4>,3|C<3>,3|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	115.3480	0.000	1	115.3480	0.000	1	118.7228	4.346	5	119.4087	6.299	6	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(N[6]C[6]S)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|F<1>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]O[6]HH)(N[6]C[6]S)(H){2|C<4>,4|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.1040	0.000	1	120.1040	0.000	1	118.7228	4.346	5	119.4087	6.299	6	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:3:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:C[6]-3:N[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S){2|C<4>,8|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.4230	0.244	3	118.0337	1.532	4	118.0337	1.532	4	118.0337	1.532	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:3:3:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:C[6]-3:N[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[6,6](C[6]C[6]HH)(C[6]C[6]HO)(C[6]C[6]O)(N[6]C[6]S){2|C<4>,8|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.8660	0.000	1	118.0337	1.532	4	118.0337	1.532	4	118.0337	1.532	4	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6,6]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:C[6]-4:N[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6,6](C[6]C[6]HH)2(C[6]N[6]HH)(N[6]C[6]S)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,8|H<1>}	C[6,6](C[6]C[6]HH)2(C[6]N[6]HH)(N[6]C[6]S){1|C<3>,2|C<4>,6|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.9150	0.000	1	120.9150	0.000	1	120.9150	0.000	1	120.9150	0.000	1	118.4427	6.604	28	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:2:4:2:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:O[6]-2:C-4:N-2:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CN)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(O[6]C[6])(CH3)(NC)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CN)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]S)(O[6]C[6])(CH3)(NC){1|C<4>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	122.3970	0.000	1	122.3970	0.000	1	122.3970	0.000	1	122.3970	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6,6]C[6,6]C[6])(N[6]C[6,6a]S)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.2040	0.000	1	117.2040	0.000	1	117.2040	0.000	1	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(H)2{1|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.2140	0.240	4	117.2140	0.057	4	117.2140	0.057	4	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[6a]O[6])(N[6]C[6,6a]S)(H)2{4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.9720	0.000	1	115.9720	0.000	1	115.9720	0.000	1	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.4090	0.000	1	116.6778	0.458	4	116.3914	1.558	7	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{1|C<4>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.7810	0.000	1	116.6778	0.458	4	116.3914	1.558	7	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.7700	0.000	1	116.6778	0.458	4	116.3914	1.558	7	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(H)2{1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.7510	0.000	1	116.6778	0.458	4	116.3914	1.558	7	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]H)(H)2{3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.1020	0.000	1	118.1020	0.000	1	116.3914	1.558	7	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]N[6]C)(H)2{1|S<4>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	114.9635	0.800	2	114.9635	0.640	2	116.3914	1.558	7	116.6748	1.001	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-3:N[6]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(C[6a]C[6a]2)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	C[6](C[5,6]C[5,6]C[5])(N[6]C[6,6a]S)(C[6a]C[6a]2)(H){4|H<1>,6|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	117.6060	0.860	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5a,6]-3:C[5a]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]C[5a]H)(SC[6a]OO)	C[6](C[5a,6]N[5a,6]C[5a])(C[5a]C[5a]O[5a])(N[6]C[6,6a]S)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(C[5a]C[5a]O[5a])(N[6]C[6,6a]S)(H){2|H<1>,6|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.7840	0.000	1	116.7840	0.000	1	116.7840	0.000	1	117.6060	0.860	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:N[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(N[6]C[6]C)(CC[6a]C)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(N[6]C[6]C)(CC[6a]C)(H){1|O<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.4230	0.000	1	117.4230	0.000	1	117.4230	0.000	1	117.6060	0.860	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:3:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO){2|H<1>,7|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H){1|S<2>,4|H<1>,6|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	124.5190	0.000	1	124.1745	0.237	2	124.1745	0.237	2	124.1745	0.237	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:3:3:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(SC[6a]OO){2|H<1>,7|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)2(C[6]C[6]H){4|H<1>,7|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	123.8300	0.000	1	124.1745	0.237	2	124.1745	0.237	2	124.1745	0.237	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(CH3)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]S)(CH3)(H){1|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	118.0248	2.145	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]C)(CH3)(H){3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.2170	0.786	3	119.2170	0.618	3	119.2170	0.618	3	118.0248	2.145	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CC)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CC)(H){3|H<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.5760	0.000	1	116.5760	0.000	1	116.4400	0.037	2	118.0248	2.145	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6a]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(SC[6a]OO){1|C<4>,1|F<1>,1|H<1>,5|C<3>}	C[6](N[6]C[6,6a]S)(C[6a]C[6a]2)(C[6]C[6]CF)(H){1|O<2>,3|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.3040	0.000	1	116.3040	0.000	1	116.4400	0.037	2	118.0248	2.145	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5,6,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5,6,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](N[6]C[5,6,6]S)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	116.4500	0.000	1	116.4500	0.000	1	116.4500	0.000	1	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	117.4310	0.000	1	117.4310	0.000	1	117.4310	0.000	1	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5a,6]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5a,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[5a,6]S)(C[6]C[6]HH)(H)2{1|N<3>,2|C<3>}	S(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(O)2	117.0960	0.000	1	117.0960	0.000	1	117.0960	0.000	1	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]C[6]CH)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	112.8090	0.000	1	112.8090	0.000	1	116.3038	4.188	5	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.7075	0.743	2	116.7075	0.552	2	116.3038	4.188	5	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]N[6]CH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]N[6]CH)(H)2{1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.4940	0.000	1	117.4940	0.000	1	116.3038	4.188	5	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]O[6]CH)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[6](N[6]C[6,6a]S)(C[6]O[6]CH)(H)2{2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	117.8010	0.000	1	117.8010	0.000	1	116.3038	4.188	5	116.5620	2.591	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)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>}	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	117.5010	0.000	1	117.5010	0.000	1	117.4500	0.005	2	117.4500	0.005	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6a]C[6])(CH3)(O)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>}	C[6](N[6]C[6,6a]S)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>}	S(N[6]C[6,6a]C[6])(CH3)(O)2	117.3990	0.000	1	117.3990	0.000	1	117.4500	0.005	2	117.4500	0.005	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]C[6]HN)(CF3)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]C[6]HN)(CF3)(H){1|C<4>,1|H<1>,2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.1465	1.019	2	119.1465	1.038	2	118.8670	0.753	3	118.8670	0.753	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6](N[6]C[6,6a]S)(C[6]S[6]CH)(CCHH)(H){2|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.3080	0.000	1	118.3080	0.000	1	118.8670	0.753	3	118.8670	0.753	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[4,6]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[4,6]S)(H)2	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6,6]C[4])(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[4,6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	118.5490	0.000	1	118.5490	0.000	1	118.5490	0.000	1	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[4,6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6,6a]S)(H)2{1|C<4>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.8225	0.088	2	118.8225	0.008	2	118.8225	0.008	2	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]C[5]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[5,6]C[5,5,6]C[5]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	111.9890	0.000	1	111.9890	0.000	1	114.4035	11.660	2	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]S)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.8180	0.000	1	116.8180	0.000	1	114.4035	11.660	2	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	114.5820	0.000	1	112.7047	2.644	3	113.6240	4.009	5	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	111.7810	0.000	1	112.7047	2.644	3	113.6240	4.009	5	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6,6a]S)(H)2{1|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	111.7510	0.000	1	112.7047	2.644	3	113.6240	4.009	5	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6,6a]S)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.0030	2.100	2	115.0030	4.410	2	113.6240	4.009	5	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6,6a]S)(H)2{1|N<3>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	113.7080	0.000	1	113.7080	0.000	1	114.2405	3.006	4	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5]C[6]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[5]C[6]H)(N[6]C[6,6a]S)(H)2{1|H<1>,1|O<1>,2|C<3>,2|C<4>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	112.0220	0.000	1	112.0220	0.000	1	114.2405	3.006	4	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]S)(H)2{1|C<2>,1|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.4970	0.000	1	115.4970	0.000	1	114.2405	3.006	4	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SC[6a]OO){1|N<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]S)(H)2{4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.7350	0.000	1	115.7350	0.000	1	114.2405	3.006	4	115.0059	7.002	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:4:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(SCOO)	C[6](C[5,6]C[5,6a]C[5]O[6])(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(CC3)(O)2	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>}	C[6](C[5,6]C[5,6a]C[5]O[6])(N[6]C[6,6a]S)(H)2{1|N<3>,1|O<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(CC3)(O)2	117.8830	0.000	1	117.8830	0.000	1	117.8830	0.000	1	118.7155	1.386	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:1:1:	3:4:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(SCOO)	C[6](C[6]C[5,6]HH)(N[6]C[6,6a]S)(H)2	S(N[6]C[6,6a]C[6])(CH3)(O)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>}	C[6](C[6]C[5,6]HH)(N[6]C[6,6a]S)(H)2{4|C<3>}	S(N[6]C[6,6a]C[6])(CH3)(O)2	119.5480	0.000	1	119.5480	0.000	1	119.5480	0.000	1	118.7155	1.386	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(CC[6a]O)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	119.9330	0.000	1	119.9330	0.000	1	118.2525	5.648	2	117.3528	5.077	4	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:C-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	116.5720	0.000	1	116.5720	0.000	1	118.2525	5.648	2	117.3528	5.077	4	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:C[6a]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO)	C[6](C[5,6]C[5]2C[6])(N[6]C[6,6a]S)(C[6a]C[6a]2)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(SC[6a]OO){1|C<4>,1|H<1>,6|C<3>}	C[6](C[5,6]C[5]2C[6])(N[6]C[6,6a]S)(C[6a]C[6a]2)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	114.6720	0.000	1	114.6720	0.000	1	114.6720	0.000	1	117.3528	5.077	4	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	S[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:N-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](S[6]C[6,6a]N)(C[6]C[6]HN)(SC[6a]OO)	C[6](C[6]C[6,6a]Cl2)(N[6]S[6]S)(NHS)(H)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](S[6]C[6,6a]N)(C[6]C[6]HN)(SC[6a]OO){2|Cl<1>,2|C<3>}	C[6](C[6]C[6,6a]Cl2)(N[6]S[6]S)(NHS)(H){1|N<2>,2|C<3>}	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	117.3528	5.077	4	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[5,6]-4:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]S)(CH3)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]S)(CH3)(H){1|C<4>,2|H<1>,3|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	115.1070	0.000	1	115.1070	0.000	1	115.1070	0.000	1	116.4400	2.700	5	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]S)(CCHH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]C[6]H)(N[6]C[6,6a]S)(CCHH)(H){1|C<2>,1|H<1>,4|C<3>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	114.7760	0.000	1	114.7760	0.000	1	114.7760	0.000	1	116.4400	2.700	5	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6,6a]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C[6]-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H)	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[6]N[6]H)(N[6]C[6,6a]S)(C[6]C[6]HH)(H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	S(N[6]C[6,6a]C[6])(C[6a]C[6a]2)(O)2	118.1615	0.360	2	118.1615	0.130	2	118.1615	0.130	2	116.4400	2.700	5	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[6]-3:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9940	0.000	1	115.9940	0.000	1	115.9940	0.000	1	116.4400	2.700	5	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6]C[6]2)(N[6]C[6]2)(O)2	115.6580	0.000	1	115.6580	0.000	1	115.6580	0.000	1	115.8177	0.025	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8975	0.107	2	115.8975	0.011	2	115.8975	0.011	2	115.8177	0.025	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(SC[6a]OO){1|N<2>,4|C<3>}	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6]S)(H){3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5550	0.000	1	119.5550	0.000	1	119.5550	0.000	1	119.5550	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[5a,6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCCH)(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0730	0.000	1	118.0730	0.000	1	117.8200	0.128	2	117.9278	0.564	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[5a,6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]H)(SC[6a]OO){1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5670	0.000	1	117.5670	0.000	1	117.8200	0.128	2	117.9278	0.564	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(SC[6a]OO){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CH3)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5770	0.000	1	117.5770	0.000	1	118.2530	0.914	2	117.9278	0.564	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]S[6]C)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]S[6]C)(SC[6a]OO){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCCH)(H){1|H<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.9290	0.000	1	118.9290	0.000	1	118.2530	0.914	2	117.9278	0.564	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:S[6]-3:S-4:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	116.8590	0.000	1	117.7105	1.450	2	117.7105	1.450	2	117.9278	0.564	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[6]-4:S[6]-3:S-4:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H)	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]CH)(S[6]C[6]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]S[6]S)(CH3)(H){1|C<4>,1|H<1>,1|O<1>}	S(N[6]C[6]S[6])(C[6a]C[6a]2)(O)2	118.5620	0.000	1	117.7105	1.450	2	117.7105	1.450	2	117.9278	0.564	6	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]2)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]2)(N[6]C[6]S)(H)2{1|C<3>,3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1090	0.000	1	115.1090	0.000	1	115.1090	0.000	1	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]C)(SC[6a]OO){1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|S<4>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1450	0.000	1	118.1450	0.000	1	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.0550	0.000	1	115.0550	0.000	1	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3560	1.148	2	118.2223	4.515	3	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9550	0.000	1	118.2223	4.515	3	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7215	2.231	2	118.2173	4.110	6	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6823	1.987	3	118.2173	4.110	6	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]H)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.8140	0.000	1	118.2173	4.110	6	117.9246	3.864	11	117.6900	4.174	12	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-3:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SCOO)	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]H)(SCOO){2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2{2|C<3>,3|H<1>}	S(N[6]C[6]2)(CH3)(O)2	117.2740	0.000	1	117.2740	0.000	1	117.2740	0.000	1	117.2740	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:3:4:	4:3:2:3:	3:3:1:1:	C[6]-4:C[6]-3:S-4:	C[6]-4:N[6]-3:S-2:C-3:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CS)(C[6]C[6]H)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CS)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.0050	0.000	1	122.0050	0.000	1	122.0050	0.000	1	122.0050	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:2:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:N[6]-2:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<3>,2|C<4>}	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2{1|C<3>,1|H<1>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	116.8020	0.000	1	116.8550	0.006	2	116.8550	0.006	2	116.8550	0.006	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:2:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:N[6]-2:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6])	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HH)(SC[6a]OO)(N[6]C[6]){1|C<4>,2|C<3>}	C[6](C[6]C[6]C)(N[6]N[6]S)(H)2{1|C<3>,1|H<1>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	116.9080	0.000	1	116.8550	0.006	2	116.8550	0.006	2	116.8550	0.006	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[6]-4:S-4:O[6]-2:	C[5,6]-3:C[6a]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6])	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(N[6]O[6]S)(H)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6]C[5])(C[6a]C[6a]2)(N[6]O[6]S)(H){2|C<4>,3|H<1>,4|C<3>}	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	117.2780	0.000	1	117.2780	0.000	1	117.2780	0.000	1	117.2780	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:2:	3:3:4:1:	3:3:1:1:	C[6]-4:S-4:N[6]-2:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(SC[6a]OO)(N[6]C[6])	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6]S)(CCHH)(H)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6,6a]CH)(SC[6a]OO)(N[6]C[6]){3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]N[6]S)(CCHH)(H){1|H<1>,3|C<3>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:2:	3:4:3:1:	3:3:1:1:	C[6]-4:S-4:O[6]-2:	C[6a]-3:C[6]-4:N[6]-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(SC[6a]OO)(O[6]C[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(N[6]O[6]S)(H)	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6a]C[6]H)(SC[6a]OO)(O[6]C[6]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(N[6]O[6]S)(H){2|C<3>,2|C<4>,3|H<1>}	S(N[6]C[6]O[6])(C[6a]C[6a]2)(O)2	115.0280	0.000	1	115.0280	0.000	1	115.0280	0.000	1	115.0280	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:2:	4:3:2:1:	3:3:1:1:	C[6]-4:S-4:N[6]-2:	C[6]-4:N[6]-3:O-2:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6]C[6]HO)(SC[6a]OO)(N[6]C[6])	C[6](C[6]C[6]HH)(N[6]N[6]S)(OH)(H)	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	N[6](C[6]C[6]HO)(SC[6a]OO)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]N[6]S)(OH)(H){1|C<3>,2|H<1>}	S(N[6]C[6]N[6])(C[6a]C[6a]2)(O)2	119.3630	0.000	1	119.3630	0.000	1	119.3630	0.000	1	119.3630	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	2:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	O[6]-2:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO)	C[6](O[6]C[6,6])(N[6]C[6]S)(CCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO){1|H<1>,2|C<4>}	C[6](O[6]C[6,6])(N[6]C[6]S)(CCH)(H){1|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.9370	0.000	1	118.9370	0.000	1	119.5855	0.841	2	119.5855	0.841	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	2:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	O[6]-2:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO)	C[6](O[6]C[6,6a])(N[6]C[6]S)(CCO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO){2|C<3>}	C[6](O[6]C[6,6a])(N[6]C[6]S)(CCO)(H){1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2340	0.000	1	120.2340	0.000	1	119.5855	0.841	2	119.5855	0.841	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:2:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:O[6]-2:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO)	C[6](N[6]C[6]S)(O[6]C[6])(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO){1|H<1>,2|C<4>}	C[6](N[6]C[6]S)(O[6]C[6])(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.2250	0.000	1	122.2250	0.000	1	122.2250	0.000	1	122.2250	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:2:3:1:	3:3:1:1:	C[5,6,6]-4:C[6]-4:S-4:	N[6]-3:O[6]-2:C-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6]O[6]CH)(SC[6a]OO)	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H)	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6]O[6]CH)(SC[6a]OO){2|H<1>,4|C<4>}	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H){2|C<4>,3|H<1>}	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	115.8550	0.000	1	115.8550	0.000	1	115.8550	0.000	1	115.8550	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6]S)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	117.8780	0.000	2	117.2940	0.455	4	117.2940	0.455	4	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6]S)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6a]HH)(SC[6a]OO){3|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	116.7100	0.000	2	117.2940	0.455	4	117.2940	0.455	4	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO)	C[6](N[6]C[6a]C[6])(N[6]C[5,6]S)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	C[6](N[6]C[6a]C[6])(N[6]C[5,6]S)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	117.0530	0.000	1	117.0530	0.000	1	117.0530	0.000	1	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.6540	0.000	1	120.6540	0.000	1	120.6540	0.000	1	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]H)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[4,6,6]C[6]C)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[4,6]H)(N[6]C[6,6]S)(H)2{1|C<3>,3|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	114.2090	0.000	1	114.2090	0.000	1	117.2383	8.738	3	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	120.1150	0.000	1	118.7530	3.710	2	117.2383	8.738	3	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]C)(N[6]C[6,6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.3910	0.000	1	118.7530	3.710	2	117.2383	8.738	3	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,2|C<3>}	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	113.3890	0.000	1	114.8920	5.111	3	114.8920	5.111	3	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,2|C<3>}	C[6](C[4,6]C[4,6]C[4])(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.6435	2.614	2	114.8920	5.111	3	114.8920	5.111	3	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3970	0.000	1	117.2523	2.675	3	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2{1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.8750	0.000	1	117.2523	2.675	3	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	C[6](C[5,6]C[5,6,6]C[5])(N[6]C[6]S)(H)2{1|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.4850	0.000	1	117.2523	2.675	3	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,5,6]C[5])(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6510	0.000	1	118.6510	0.000	1	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5,5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6,6]C[5,5])(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6870	0.000	1	117.6870	0.000	1	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|N<3>}	C[6](C[5,6]C[5,6]C[5])(N[6]C[6]S)(H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5530	0.000	1	115.5530	0.000	1	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]N[5,6]N[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6](C[5,6]N[5,6]N[5])(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2655	0.688	2	116.2655	0.473	2	117.0224	1.769	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|S<2>,3|H<1>}	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>,2|N<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7710	0.000	1	115.7710	0.000	1	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1130	0.000	1	114.9470	2.976	3	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){3|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	113.1450	0.000	1	114.9470	2.976	3	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){4|C<3>}	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5830	0.000	1	114.9470	2.976	3	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5660	0.000	1	116.2744	3.724	7	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.9527	0.538	3	116.2744	3.724	7	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2{1|S<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.4340	0.000	1	116.2744	3.724	7	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5315	0.432	2	116.2744	3.724	7	115.8666	3.201	11	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6,6]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	C[6](C[6,6]C[5,6,6]C[6])(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.9680	0.000	1	114.9680	0.000	1	116.2195	0.623	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6]C[6,6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[5,6]C[6,6])(N[6]C[6]S)(H)2{2|H<1>,5|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7140	0.000	1	116.7140	0.000	1	116.2195	0.623	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7370	0.000	1	116.3457	0.491	6	116.2195	0.623	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[6](C[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4674	0.709	5	116.3457	0.491	6	116.2195	0.623	8	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7670	1.887	3	118.7670	3.562	3	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3340	0.000	1	119.3340	0.000	1	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4210	0.000	1	116.4791	3.282	14	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8747	3.684	3	116.4791	3.282	14	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2663	1.235	10	116.4791	3.282	14	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5130	0.000	1	117.8680	2.356	3	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5455	1.399	2	117.8680	2.356	3	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|N<3>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5520	0.000	1	116.0493	0.393	3	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|N<3>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7980	0.638	2	116.0493	0.393	3	117.0040	3.429	24	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:N-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(N[6]C[6]2)(NHH)(O)2	115.1920	0.000	1	115.1920	0.000	1	115.1920	0.000	1	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO)	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6]C[6]2)(N[6]C[6]2)(O)2	114.7600	0.000	1	114.7600	0.000	1	114.7600	0.000	1	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3,6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,3|C<4>}	C[6](C[6]C[3,6]O)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.4550	0.000	1	115.4550	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]Si)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Si<4>,2|C<3>}	C[6](C[6]C[4,6]Si)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5533	2.277	3	116.5533	5.185	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6,6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[5,6,6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6650	0.212	2	118.6650	0.045	2	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5950	0.000	1	117.3690	4.810	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.6910	0.000	1	117.3690	4.810	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	C[6](C[6]C[5,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.8210	0.000	1	117.3690	4.810	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2{1|C<3>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7085	0.241	2	116.9613	0.221	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	C[6](C[6]C[5,6]C[6])(N[6]C[6]S)(H)2{3|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4670	0.000	1	116.9613	0.221	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.6670	0.000	1	115.6670	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8247	1.207	3	116.8247	1.458	3	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4110	0.000	1	118.1670	1.143	2	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){3|C<3>}	C[6](C[6]C[5a,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.9230	0.000	1	118.1670	1.143	2	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1295	0.525	2	117.8219	4.235	7	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[6](C[6]C[6,6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8988	1.099	5	117.8219	4.235	7	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6,6]O)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.3830	0.000	1	117.3830	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4840	0.000	1	117.4840	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1640	0.000	1	117.1640	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	C[6](C[6]C[6,6a]C)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5080	0.000	1	117.5080	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.3250	0.000	1	117.3250	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3115	0.920	2	118.3115	0.846	2	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.8690	0.000	1	119.8690	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7155	2.500	4	117.7155	6.250	4	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]B)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]B)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0450	0.000	1	120.0450	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7790	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5570	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.9690	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7670	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0365	3.195	2	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3850	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.2760	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	113.0430	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4521	1.233	7	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.0570	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.0040	3.391	2	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7590	0.000	1	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7240	1.609	6	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){3|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.2635	0.556	4	117.4079	3.317	30	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Si<3>,1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	116.4730	0.000	1	116.4730	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9280	0.000	1	116.4827	1.473	6	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|F<1>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8550	0.000	1	116.4827	1.473	6	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|Cl<1>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9620	0.000	1	116.4827	1.473	6	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1310	0.000	1	116.4827	1.473	6	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.4740	0.000	1	116.4827	1.473	6	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5460	0.000	1	116.4827	1.473	6	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]N)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6]N)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1390	0.000	1	118.1390	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>}	C[6](C[6]C[6]O)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5830	0.000	1	116.5830	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]S)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]S)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4180	0.000	1	117.4180	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7570	0.000	1	116.7570	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]O[6]O)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.0620	0.000	1	115.0620	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6180	0.000	1	118.6180	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9600	0.000	1	117.9600	0.000	1	117.3789	2.706	82	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	C[6](N[6]C[6]S)2(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6](N[6]C[6]S)2(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8910	1.462	2	117.7003	4.107	6	116.8156	2.805	21	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	C[6](N[6]C[6]S)2(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|S<4>}	C[6](N[6]C[6]S)2(H)2{1|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1050	2.171	4	117.7003	4.107	6	116.8156	2.805	21	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(SC[6a]OO)	C[6](N[6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO){1|S<4>,2|C<4>}	C[6](N[6]C[6]C)(N[6]C[6]S)(H)2{1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7947	0.801	6	116.7947	0.641	6	116.8156	2.805	21	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(SC[6a]OO)	C[6](N[6]C[6]S)2(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO){1|C<4>,2|S<4>}	C[6](N[6]C[6]S)2(H)2{1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4543	1.926	3	116.2397	3.084	9	116.8156	2.805	21	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(SC[6a]OO)	C[6](N[6]C[6]S)2(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(SC[6a]OO){1|S<4>,2|C<4>}	C[6](N[6]C[6]S)2(H)2{1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.1323	1.846	6	116.2397	3.084	9	116.8156	2.805	21	117.0246	2.970	169	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>}	S(N[6]C[6]2)(CH3)(O)2	114.0520	0.000	1	114.0520	0.000	1	114.0520	0.000	1	117.2870	8.864	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	N[6,6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]N[6,6]HH)2(SCOO)	C[6](N[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]N[6,6]HH)2(SCOO){1|S<4>,2|C<4>}	C[6](N[6,6]C[6,6]C[6])(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,6|H<1>}	S(N[6]C[6]2)(CCHH)(O)2	119.9120	0.000	1	119.9120	0.000	1	118.9045	2.030	2	117.2870	8.864	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	N[6,6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]N[6,6]HH)2(SCOO)	C[6](N[6,6]C[6,6]S[6])(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]N[6,6]HH)2(SCOO){1|S<4>,2|C<4>}	C[6](N[6,6]C[6,6]S[6])(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	S(N[6]C[6]2)(CCHH)(O)2	117.8970	0.000	1	117.8970	0.000	1	118.9045	2.030	2	117.2870	8.864	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:1:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:H-1:H-1:	C-4:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2	S(CC[5,5,6]HH)(N[6]C[6]2)(O)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>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(OH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]S)(OH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8860	0.000	1	115.8860	0.000	1	115.8860	0.000	1	114.9985	1.575	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:N[6]-3:S[6]-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO)	C[6](C[6a]C[6a]2)(N[6]C[6]S)(S[6]C[6])(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6a]C[6a]2)(N[6]C[6]S)(S[6]C[6])(H){1|C<4>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	114.9985	1.575	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:2:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:C[6a]-3:N[6]-3:H-1:	N[6]-3:O-2:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3)	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(N[6]C[6]2)(OC)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3){1|O<2>,2|C<4>,3|C<3>}	C[6](N[6]C[6a]O[6])(C[6a]C[6a]2)(N[6]C[6]S)(H){2|C<4>,3|H<1>,4|C<3>}	S(N[6]C[6]2)(OC)(O)2	119.2910	0.000	2	119.2910	0.000	2	119.2910	0.000	2	119.2910	0.000	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){3|C<4>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9260	0.000	1	117.9260	0.000	1	117.1919	5.056	8	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,4|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.0550	0.000	1	118.5260	12.792	2	117.1919	5.056	8	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){2|C<4>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9970	0.000	1	118.5260	12.792	2	117.1919	5.056	8	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.2640	0.994	2	118.2640	0.988	2	117.1919	5.056	8	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|N<3>,2|H<1>,5|C<3>}	C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){2|C<4>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3430	1.575	3	115.3430	2.480	3	117.1919	5.056	8	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,4|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.7350	2.664	2	120.7350	7.099	2	120.7350	7.099	2	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:N-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(NCS)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HN)(C[6]O[6]CH)(SC[6a]OO){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(NCS)(H){1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9180	0.000	1	117.9180	0.000	1	117.9180	0.000	1	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(CCC)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5285	0.260	2	118.5285	0.067	2	118.5285	0.067	2	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1530	0.000	1	117.1530	0.000	1	118.3502	5.807	9	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.9220	0.000	1	119.2660	5.485	2	118.3502	5.807	9	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6100	0.000	1	119.2660	5.485	2	118.3502	5.807	9	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.6310	0.000	1	114.6310	0.000	1	118.3502	5.807	9	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HO)(SC[6a]OO){1|H<1>,1|O<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]O)(N[6]C[6]S)(H){1|O<2>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.5940	0.000	1	120.5940	0.000	1	118.3502	5.807	9	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5605	2.505	4	118.5605	6.273	4	118.3502	5.807	9	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:N[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[6](C[6a]C[6a]N[6a])(N[6]C[6,6a]H)(N[6]C[6]S)(H){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6180	0.000	1	118.6180	0.000	1	121.9560	10.679	3	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:N[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(N[6]C[6]S)(N[6]O[6]C)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(N[6]C[6]S)(N[6]O[6]C)(H){2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.1010	0.000	1	122.1010	0.000	1	121.9560	10.679	3	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:N[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(N[6]C[6]S)(N[6]O[6]C)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6a]C[6a]2)(N[6]C[6]S)(N[6]O[6]C)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	125.1490	0.000	1	125.1490	0.000	1	121.9560	10.679	3	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|N<2>,1|N<3>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4990	0.000	1	116.4920	2.028	2	116.4920	2.028	2	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6]S)(H){2|N<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.4850	0.000	1	116.4920	2.028	2	116.4920	2.028	2	118.4439	6.940	27	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SCOO)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(N[6]C[6]2)(CH3)(O)2	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>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,4|C<3>,5|H<1>}	S(N[6]C[6]2)(CH3)(O)2	117.8410	0.000	1	117.8410	0.000	1	117.8410	0.000	1	117.8410	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:3:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:C[6a]-3:N[6]-3:H-1:	C[3]-4:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[3]OO)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	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>}	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6]S)(H){3|C<4>,3|H<1>,4|C<3>}	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	117.0580	0.000	1	117.0580	0.000	1	117.0580	0.000	1	117.0580	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7020	0.000	1	117.7020	0.000	1	117.7020	0.000	1	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCCH)(H){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1750	0.000	1	117.1750	0.000	1	117.7960	0.771	2	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CH3)(H){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.4170	0.000	1	118.4170	0.000	1	117.7960	0.771	2	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCCH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4330	0.000	1	116.4330	0.000	1	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5793	0.942	4	119.4830	0.711	5	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,3|C<4>}	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CCHH)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0980	0.000	1	119.4830	0.711	5	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[4,6]C)(N[6]C[6]S)(CC[6a]HH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5517	1.192	3	116.5517	1.420	3	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]C)(N[6]C[6]S)(CCCH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7690	0.000	1	119.7690	0.000	1	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CC[6a]HH)(H){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7827	3.243	4	118.7827	10.519	4	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6a]C[6])(N[6]C[6]S)(CHHO)(H){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4670	0.000	1	117.4670	0.000	1	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,1|S<3>,2|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3270	0.146	2	115.3270	0.021	2	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]C)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.8300	0.000	1	119.8300	0.000	1	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.1905	2.526	2	120.1905	6.383	2	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]S)(CH3)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5140	0.000	1	117.5140	0.000	1	118.2976	4.743	21	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	N[6]-3:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO)	C[6](N[6]C[6]S)2(CC[6a]CH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	C[6](N[6]C[6]S)2(CC[6a]CH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0355	1.268	2	119.0355	1.607	2	119.0355	1.607	2	118.2928	3.968	26	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:3:4:4:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[5a,6]-3:N[6]-3:C-4:C-4:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CHHS)(CH3)	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO){1|C<3>,1|N<3>,2|H<1>}	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CHHS)(CH3){1|C<4>,2|C<3>,3|H<1>}	S(N[6]C[6]2)(CH3)(O)2	121.0050	0.000	1	121.0050	0.000	1	121.0050	0.000	1	121.0050	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:2:1:1:	C[5,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:O-2:O-1:O-1:	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(SO3)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5,6]C[6])(OC)(O)2	N[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(SO3){3|C<4>,8|H<1>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	S(N[6]C[5,6]C[6])(OC)(O)2	118.4360	0.000	1	118.4360	0.000	1	118.4360	0.000	1	118.4360	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>,4|H<1>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	118.9530	0.000	1	118.9530	0.000	1	118.3010	0.850	2	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	117.6490	0.000	1	117.6490	0.000	1	118.3010	0.850	2	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]CH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,4|H<1>}	C[6](N[6]C[6,6]S)(C[6]C[6]CH)(H)2{2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	116.5260	0.000	1	116.5260	0.000	1	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]FH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|F<1>,2|O<2>,4|H<1>}	C[6](N[6]C[6,6]S)(C[6]C[6]FH)(H)2{2|C<4>,3|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	112.1540	0.000	1	112.1540	0.000	1	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.6300	0.000	1	119.6300	0.000	1	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.7840	0.000	1	117.7840	0.000	1	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]N[6]CH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](N[6]C[6,6]S)(C[6]N[6]CH)(H)2{1|H<1>,1|N<3>,2|C<3>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.2230	2.755	2	119.2230	7.589	2	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[6](N[6]C[6,6]S)(C[6]C[6]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	111.6033	0.117	3	111.6033	0.014	3	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]C[6]HO)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	C[6](N[6]C[6,6]S)(C[6]C[6]HO)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	118.1420	0.000	1	118.1420	0.000	1	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]N[6]HH)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6]3)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,8|H<1>}	C[6](N[6]C[6,6]S)(C[6]N[6]HH)(H)2{1|C<3>,3|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	112.3650	0.000	1	112.3650	0.000	1	115.4415	13.218	11	115.8815	12.239	13	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:C-3:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[6,6]S)(C[6]O[6]HH)(CCC)(H)	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	C[6](N[6]C[6,6]S)(C[6]O[6]HH)(CCC)(H){1|H<1>,2|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	121.6620	0.000	1	121.6620	0.000	1	121.6620	0.000	1	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(N[6]C[6]S)(H){2|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6160	0.027	2	118.6160	0.001	2	117.2502	11.562	4	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HO)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HO)(N[6]C[6]S)(H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	112.1950	0.000	1	112.1950	0.000	1	117.2502	11.562	4	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	C[6](C[5a]C[5a]O[5a])(C[6]C[6]HH)(N[6]C[6]S)(H){1|O<2>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5740	0.000	1	119.5740	0.000	1	117.2502	11.562	4	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO){2|C<4>,3|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7450	0.342	2	119.7450	0.117	2	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.2030	0.000	1	118.2030	0.000	1	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.4695	0.952	2	118.9646	2.315	5	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7190	0.000	1	118.9646	2.315	5	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){2|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0825	0.845	2	118.9646	2.315	5	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6]S)(H){1|C<4>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.6770	0.000	1	116.6770	0.000	1	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.3080	0.000	1	117.3080	0.000	1	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6635	0.023	2	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5750	2.032	2	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.1330	0.000	1	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6665	0.011	2	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|S<2>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.1020	0.000	1	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6400	0.000	1	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.3160	0.000	1	119.1001	2.152	10	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>,4|H<1>}	C[6](C[6a]C[6a]2)(C[6]N[6]HH)(N[6]C[6]S)(H){2|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5950	0.000	1	121.5950	0.000	1	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)2(SC[6a]OO){2|H<1>,6|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]S)(H){1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.1377	1.259	4	119.1377	1.586	4	119.0259	2.100	25	118.8770	3.586	30	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	3:4:4:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	N[6]-3:C[6]-4:C-4:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(CCCH)(H)	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](N[6]C[5,6]S)(C[6]C[6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	121.6170	0.578	2	121.6170	0.335	2	121.6170	0.335	2	121.6170	0.335	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[4,6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[4,6]S)(H)2	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[4,6]C[4,6]C[4]H)(C[6]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[4,6]S)(H)2{1|C<4>,3|C<3>,3|H<1>}	S(N[6]C[4,6]C[6])(C[6a]C[6a]2)(O)2	120.5390	0.000	1	120.5390	0.000	1	120.5390	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6,6]HH)(N[6]C[5,6,6]S)(H)2	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6,6]C[5,5,6,6]O[5,6]H)(C[6]C[6]HH)(SC[6a]OO){3|C<4>,3|H<1>}	C[6](C[6]C[5,6,6]HH)(N[6]C[5,6,6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(N[6]C[5,6,6]C[6])(C[6a]C[6a]2)(O)2	117.6410	0.000	1	117.6410	0.000	1	117.6410	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]S)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[5,6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	119.4840	0.000	1	117.4640	8.161	2	116.4945	4.414	4	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]S)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,5|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[5,6]S)(H)2{2|H<1>,3|C<4>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	115.4440	0.000	1	117.4640	8.161	2	116.4945	4.414	4	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HO)(N[6]C[5,6]S)(H)2	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	C[6](C[6]C[5,6]HO)(N[6]C[5,6]S)(H)2{1|N<3>,2|C<4>,2|H<1>}	S(N[6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	115.5250	1.150	2	115.5250	1.322	2	116.4945	4.414	4	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[3x6]C[6]H)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,2|H<1>,5|C<4>}	C[6](C[6,6]C[3x6]C[6]H)(N[6]C[6,6]S)(H)2{1|C<3>,3|H<1>,4|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	119.1550	0.000	1	119.1550	0.000	1	119.1550	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]CH)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,5|H<1>}	C[6](C[6]C[6,6]CH)(N[6]C[6,6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.8190	0.000	1	117.4633	0.439	3	117.5522	0.239	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]CH)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|H<1>,4|C<4>}	C[6](C[6]C[6,6]CH)(N[6]C[6,6]S)(H)2{1|C<3>,1|H<1>,3|C<4>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.2855	0.829	2	117.4633	0.439	3	117.5522	0.239	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C[6a]-3:O-1:O-1:	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6,6]S)(H)2	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	N[6](C[6,6]N[5a,6]C[6,6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6,6]S)(H)2{1|N<3>,2|C<4>,2|H<1>}	S(N[6]C[6,6]C[6])(C[6a]C[6a]2)(O)2	117.6855	0.138	2	117.6855	0.019	2	117.5522	0.239	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO){4|C<4>,4|H<1>}	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1110	0.000	1	118.1110	0.000	1	115.7544	2.320	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[3,6]C[3,6,6]C[3,6]C[5a])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[3,6]C[3,6,6]C[3,6]C[5a])(N[6]C[6]S)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.8740	1.290	2	114.8740	1.663	2	115.7544	2.320	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]C)(N[6]C[6]S)(H)2{2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.0460	0.000	1	115.0460	0.000	1	115.7544	2.320	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[3,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[3,6]C[3,6]C[3]H)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8670	0.000	1	115.8670	0.000	1	115.7544	2.320	5	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[3x6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3x6]HH)2(SC[6a]OO)	C[6](C[3x6]C[4x6]C[6,6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3x6]HH)2(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[3x6]C[4x6]C[6,6]H)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1160	1.006	2	118.1160	1.011	2	117.8327	0.746	3	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[3x6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO)	C[6](C[3x6]C[4,3x6]C[6,6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO){1|H<1>,4|C<4>}	C[6](C[3x6]C[4,3x6]C[6,6]H)(N[6]C[6]S)(H)2{3|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2660	0.000	1	117.2660	0.000	1	117.8327	0.746	3	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO)	C[6](C[4,6,6]C[4,3x6]C[4,6,6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6,6]HH)(C[6]C[3x6]HH)(SC[6a]OO){1|H<1>,4|C<4>}	C[6](C[4,6,6]C[4,3x6]C[4,6,6]C)(N[6]C[6]S)(H)2{3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3120	0.000	1	116.3120	0.000	1	116.3120	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.8152	0.502	6	117.8453	0.216	9	117.7213	0.346	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7675	0.579	2	117.8453	0.216	9	117.7213	0.346	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,3|C<4>}	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1820	0.000	1	117.8453	0.216	9	117.7213	0.346	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[4,6]C[4,6]C[4]H)(N[6]C[6]S)(H)2{1|N<3>,1|O<1>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.6050	0.000	1	116.6050	0.000	1	117.7213	0.346	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[4x6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[4x6]C[3x6]C[6,6]2)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[4x6]C[3x6]C[6,6]2)(N[6]C[6]S)(H)2{1|C<3>,3|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.1100	0.000	1	114.1100	0.000	1	114.1100	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,5,6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6](C[5,5,6,6]C[5,6,6]C[5,6]O[5,5])(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5885	0.207	2	117.5885	0.043	2	117.9115	3.982	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,5,6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|O<2>}	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(N[6]C[6]S)(H)2{1|C<3>,3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5610	0.000	1	117.9922	5.076	8	117.9115	3.982	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,5,6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6,6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|O<2>}	C[6](C[5,5,6,6]C[5,5,3x6]C[5,6]O[5,5])(N[6]C[6]S)(H)2{1|C<3>,3|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1967	2.352	7	117.9922	5.076	8	117.9115	3.982	10	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,5,6]-4:N[6]-3:H-1:H-1:	C[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO)	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(N[6]C[6]S)(H)2	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,3|C<4>,5|H<1>}	S(C[6]C[6]2)(N[6]C[6]2)(O)2	116.9230	0.000	1	116.9230	0.000	1	116.9230	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[5,5,6]C[5,5]C[5,6]C[5])(N[6]C[6]S)(H)2{1|N<3>,2|C<3>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1100	0.000	1	117.1100	0.000	1	117.1100	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(N[6]C[6]S)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8980	0.000	1	116.8980	0.000	1	117.7705	1.523	2	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(N[6]C[6]S)(H)2{1|N<3>,4|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6430	0.000	1	118.6430	0.000	1	117.7705	1.523	2	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6,6]C[5]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	C[6](C[5,6]C[5,6,6]C[5]C)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8280	0.000	1	116.8280	0.000	1	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7600	0.000	1	116.7600	0.000	1	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1853	0.408	3	117.1853	0.166	3	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9600	0.000	1	117.6615	0.984	2	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3630	0.000	1	117.6615	0.984	2	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1320	0.000	1	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5000	0.000	1	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6720	0.317	2	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4980	0.000	1	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{1|O<2>,3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.5650	0.000	1	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{1|Si<4>,3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.9810	0.000	1	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(H)2{3|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5445	3.342	2	117.7899	3.579	9	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]N[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[5,6]C[5,6]N[5]H)(N[6]C[6]S)(H)2{1|S<4>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.0110	0.000	1	116.0110	0.000	1	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]O[5]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[5,6]C[5,6]O[5]C)(N[6]C[6]S)(H)2{2|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1630	0.604	2	118.1630	0.365	2	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5]2C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5]2C[6])(N[6]C[6]S)(H)2{1|N<3>,1|O<1>,3|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1480	0.000	1	115.5320	0.075	4	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5]2C[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[5,6]C[5]2C[6])(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.6600	0.122	3	115.5320	0.075	4	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)2(SC[6a]OO)	C[6](C[5,6]O[5,6]C[5]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[5,6]O[5,6]C[5]H)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1600	0.000	1	115.1600	0.000	1	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)2(SC[6a]OO)	C[6](C[5,6]O[5,6]O[5]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[5,6]O[5,6]O[5]C)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.1400	0.000	1	116.1400	0.000	1	117.0536	2.232	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6]S)(H)2{1|N<3>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.1580	0.000	1	116.1580	0.000	1	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6,6]C[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	C[6](C[6,6]C[5,6,6]C[6]O)(N[6]C[6]S)(H)2{1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4910	0.000	1	116.7405	0.125	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[5,6,6]C[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6,6]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>}	C[6](C[6,6]C[5,6,6]C[6]O)(N[6]C[6]S)(H)2{1|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9900	0.000	1	116.7405	0.125	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6,6]C[6]3)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	C[6](C[6,6]C[6]3)(N[6]C[6]S)(H)2{4|C<4>,7|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.6520	0.000	1	121.6520	0.000	1	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.4140	0.000	1	117.2915	2.803	6	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2190	0.000	1	117.2915	2.803	6	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2870	0.000	1	117.2915	2.803	6	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4435	0.490	2	117.2915	2.803	6	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|O<2>,3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9420	0.000	1	117.2915	2.803	6	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6]2O[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6]2O[6])(N[6]C[6]S)(H)2{3|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.8640	0.000	1	118.5650	3.375	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6]2O[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6,6]C[6]2O[6])(N[6]C[6]S)(H)2{3|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2660	0.000	1	118.5650	3.375	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6]3)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6](C[6,6]C[6]3)(N[6]C[6]S)(H)2{1|C<4>,3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.5490	0.000	2	122.5490	0.000	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0760	0.000	1	116.6770	0.318	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]C)(N[6]C[6]S)(H)2{1|Br<1>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2780	0.000	1	116.6770	0.318	2	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.2060	0.000	1	115.2060	0.000	1	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6a]O[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){1|C<3>,1|O<2>,3|C<4>}	C[6](C[6,6]C[6,6]C[6a]O[6])(N[6]C[6]S)(H)2{1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2780	0.000	1	117.2780	0.000	1	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6a]Si[6])(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C[6](C[6,6]C[6,6]C[6a]Si[6])(N[6]C[6]S)(H)2{1|O<2>,2|C<3>,3|C<4>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	119.2360	0.000	1	119.2360	0.000	1	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]Si[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C[6](C[6,6]C[6,6]Si[6]H)(N[6]C[6]S)(H)2{1|O<2>,3|C<4>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	116.9130	0.000	1	116.2213	2.775	3	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SC[6a]OO)	C[6](C[6,6]C[6,6]Si[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)2(SC[6a]OO){2|Si<4>,1|C<4>,2|H<1>}	C[6](C[6,6]C[6,6]Si[6]H)(N[6]C[6]S)(H)2{1|O<2>,3|C<4>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	115.8755	2.198	2	116.2213	2.775	3	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6a]C[6]2)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6a]C[6]2)(N[6]C[6]S)(H)2{1|C<4>,3|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8410	0.000	1	118.7560	3.607	3	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6a]C[6]2)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6,6]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[6,6]C[6,6a]C[6]2)(N[6]C[6]S)(H)2{2|C<3>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7135	1.309	2	118.7560	3.607	3	117.8910	4.992	25	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[5a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[5a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a]2)(N[6]C[6]2)(O)2	117.2720	0.000	1	117.2720	0.000	1	117.2720	0.000	1	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6]OO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2)(N[6]C[6]2)(O)2	116.7970	0.000	1	116.7970	0.000	1	116.6515	0.042	2	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6]C[6]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6]C[6]2)(N[6]C[6]2)(O)2	116.5060	0.000	1	116.5060	0.000	1	116.6515	0.042	2	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3,6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[3,6,6]HH)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0795	3.997	2	118.0795	15.978	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[6]C[3,6]C[6]H)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6910	0.000	1	117.6910	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[4,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[4,6]HH)(N[6]C[6]S)(H)2{1|N<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7250	0.000	1	116.7250	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[3x6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[4x6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[3x6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.0160	0.000	1	115.0160	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[5,6]HO)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.8840	0.000	1	117.8840	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,5,6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[5,5,6,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5860	0.000	1	115.5860	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0850	0.000	1	120.0850	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{1|N<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1420	0.000	1	115.1420	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0470	0.000	1	119.0470	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,5,6]C[5a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[5,5,6]C[5a]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3840	0.000	1	118.3840	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,5,6]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[5,5,6]C[6a]H)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6480	2.278	2	117.6480	5.191	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,5,6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	124.0010	0.000	1	124.0010	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[5,6,6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.9290	0.000	1	119.9290	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.8765	0.544	2	117.6703	1.367	7	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4690	0.000	1	117.6703	1.367	7	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7020	0.000	1	117.6703	1.367	7	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2560	1.761	3	117.6703	1.367	7	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5,6]NN)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|N<3>}	C[6](C[6]C[5,6]NN)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.3110	0.000	1	117.3110	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4940	0.000	1	116.4940	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.8360	0.000	1	117.8360	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0820	0.000	1	118.0820	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[6]S)(H)2{1|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.8030	0.000	1	119.8030	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0745	0.510	2	119.0745	0.260	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6920	0.000	1	117.8285	1.491	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9650	0.000	1	117.8285	1.491	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,3|C<3>}	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2{2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.2720	0.287	2	118.5423	0.260	3	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){4|C<3>}	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6]S)(H)2{1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0830	0.000	1	118.5423	0.260	3	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[6]S)(H)2{2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5525	0.316	2	115.5525	0.100	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5000	0.000	1	115.5000	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	110.3440	0.000	1	110.3440	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.4510	0.000	1	115.4510	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.5830	0.000	1	116.2800	0.842	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1040	0.000	1	116.2800	0.842	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0390	0.000	1	116.2800	0.842	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3940	0.000	1	116.2800	0.842	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6030	0.000	2	119.6030	0.000	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0870	0.000	1	117.0870	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9590	0.000	1	117.9590	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(N[6]C[6]S)(H)2{1|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.4960	0.161	2	119.4960	0.026	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0113	1.131	3	118.0113	1.280	3	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0143	1.516	10	118.0143	2.298	10	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5510	0.000	1	118.6705	4.678	10	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0800	2.658	3	118.6705	4.678	10	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3994	2.369	5	118.6705	4.678	10	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9170	0.000	1	118.6705	4.678	10	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5500	0.000	1	118.0225	4.748	6	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0620	0.000	1	118.0225	4.748	6	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|I<1>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.3860	0.000	1	118.0225	4.748	6	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9010	0.000	1	118.0225	4.748	6	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6090	0.000	1	118.0225	4.748	6	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|Cl<1>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.6270	0.000	1	118.0225	4.748	6	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6910	3.478	2	118.2590	5.527	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8490	0.000	1	118.2590	5.527	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0320	0.038	2	118.2590	5.527	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6]C)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6a]O[6]C)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.7240	0.000	1	121.7240	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7580	0.000	1	120.5965	6.760	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2{1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.4350	0.000	1	120.5965	6.760	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.9760	0.000	1	116.7530	9.883	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.5300	0.000	1	116.7530	9.883	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.8520	0.000	1	121.2197	0.403	3	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.8540	0.000	1	121.2197	0.403	3	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.9530	0.000	1	121.2197	0.403	3	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.1240	3.514	3	115.4820	8.745	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5560	0.000	1	115.4820	8.745	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2930	0.000	1	120.2930	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]CH)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3995	0.831	2	115.3995	0.690	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|N<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.9150	0.270	2	118.9150	0.073	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]B[5,6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,2|C<4>,2|H<1>}	C[6](C[6]B[5,6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|N<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2855	2.932	2	117.2855	8.599	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]B[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,2|C<4>,2|H<1>}	C[6](C[6]B[6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.1260	0.525	2	116.1260	0.275	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[3,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[3,6]HH)(N[6]C[6]S)(H)2{1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.6407	1.122	4	115.6407	1.258	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[3]C[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[3]C[6]O)(N[6]C[6]S)(H)2{3|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.6210	0.000	1	116.6210	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[5,6]CC)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]CC)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1500	0.000	1	118.1500	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3880	0.000	1	118.3880	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]CH)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5545	4.257	2	117.5545	18.126	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6,6]C[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6,6]C[6]H)(N[6]C[6]S)(H)2{1|Cl<1>,1|O<2>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0420	0.037	2	117.0420	0.001	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6,6]C[6a]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6]C[6a]H)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1950	3.353	2	118.1950	11.243	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(H)2{2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0585	1.563	2	120.0585	2.444	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]BH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]BH)(N[6]C[6]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5310	0.000	1	116.5310	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.7370	0.000	1	116.3740	5.360	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0110	0.000	1	116.3740	5.360	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9130	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3890	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6700	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7017	0.261	3	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8830	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.6510	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.8770	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.8790	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3600	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8080	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.6100	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6855	0.879	2	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.0250	0.000	1	117.3463	2.304	16	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]CO)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7010	0.000	1	117.0445	0.862	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]CO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]CO)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3880	0.000	1	117.0445	0.862	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]ClH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]ClH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.1220	0.000	1	116.1220	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]FH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|F<1>,2|H<1>}	C[6](C[6]C[6]FH)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.4710	0.000	1	116.4710	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	119.9183	2.439	4	119.9183	5.948	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8400	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7865	1.078	2	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.0040	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.9620	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2863	0.822	3	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9720	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7680	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|Cl<1>,1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.5930	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9180	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3270	0.514	6	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.9780	1.782	2	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6573	1.385	8	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.7460	0.000	1	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.2195	0.122	2	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1180	1.178	2	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.2770	0.208	3	116.6921	1.435	36	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.7060	0.000	1	115.7760	0.526	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.9520	0.000	1	115.7760	0.526	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7230	0.165	2	115.7760	0.526	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6]SiH)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|Si<3>,1|C<3>,2|H<1>}	C[6](C[6]C[6]SiH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	121.7890	0.000	1	121.7890	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[6](C[6]C[6a]C[6]O)(N[6]C[6]S)(H)2{2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9060	2.070	7	116.9060	4.287	7	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0692	1.224	4	117.0692	1.499	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.9415	1.224	2	118.9415	1.498	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|Rh<5>,1|C<4>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	120.0045	0.578	2	120.0045	0.334	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1528	0.604	6	117.1117	1.914	24	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4682	1.223	16	117.1117	1.914	24	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	114.1365	0.141	2	117.1117	1.914	24	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]CC)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CC)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5200	0.000	1	118.5200	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5560	0.000	1	117.0268	1.739	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3055	1.654	2	117.0268	1.739	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6300	0.000	1	117.0268	1.739	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]O[6]CH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.3370	0.000	1	117.0268	1.739	5	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]CO)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|H<1>,2|C<4>,2|O<2>}	C[6](C[6]O[6]CO)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4110	0.000	1	117.4110	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.9825	0.708	2	116.4087	0.518	8	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2175	0.671	6	116.4087	0.518	8	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[6a]OO)	C[6](C[6]S[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[6a]OO){1|S<2>,4|H<1>}	C[6](C[6]S[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O)2	118.2460	1.768	2	118.2460	3.125	2	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.5360	0.000	1	121.5360	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	113.6770	0.197	2	114.4570	12.212	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3700	0.000	1	114.4570	12.212	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	111.1040	0.000	1	114.4570	12.212	4	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.7860	0.000	1	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8230	0.000	1	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	108.6910	0.000	1	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.3855	6.066	2	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0315	0.320	2	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0370	0.000	1	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3770	0.000	1	116.8387	17.084	9	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,2|C<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0500	0.000	1	119.0500	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(H)2{1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5690	0.000	1	119.5690	0.000	1	117.4378	4.436	259	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(SNOO){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(N[6]C[6]2)(NHH)(O)2	116.5450	0.000	1	116.5450	0.000	1	117.0506	2.001	7	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SNOO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(NCC)(O)2	N[6](C[6]C[6]HH)2(SNOO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(N[6]C[6]2)(NCC)(O)2	118.6205	0.039	2	118.6205	0.002	2	117.0506	2.001	7	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SNOO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(NHH)(O)2	N[6](C[6]C[6]HH)2(SNOO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[6]C[6]2)(NHH)(O)2	116.3920	1.302	4	116.3920	1.696	4	117.0506	2.001	7	117.4236	3.992	365	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:3:2:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:N-2:O-1:	N[6](C[6]C[6]HH)2(SC[6a]NO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	N[6](C[6]C[6]HH)2(SC[6a]NO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	116.8285	0.849	2	116.8285	0.721	2	116.8285	0.721	2	116.8285	0.721	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6,6]HH)2(SCOO)	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CF3)(O)2	N[6](C[6]C[6,6]HH)2(SCOO){1|N<3>,2|C<4>,2|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,1|S<4>,4|H<1>}	S(N[6]C[6]2)(CF3)(O)2	120.3070	0.006	2	120.3070	0.000	2	120.3070	0.000	2	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]CC)(C[6]C[6]HH)(SCOO){1|C<3>,1|N<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{2|C<3>,2|C<4>}	S(N[6]C[6]2)(CH3)(O)2	112.1620	0.000	1	112.1620	0.000	1	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	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>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{1|H<1>,3|C<3>}	S(N[6]C[6]2)(CH3)(O)2	120.4790	0.000	1	120.4790	0.000	1	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>}	S(N[6]C[6]2)(CH3)(O)2	114.4900	0.000	1	114.4900	0.000	1	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]HH)2(SCOO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[6]C[6]2)(CH3)(O)2	116.3388	0.945	4	115.9240	1.529	5	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]HH)2(SCOO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CH3)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<4>,4|H<1>}	S(N[6]C[6]2)(CH3)(O)2	114.2650	0.000	1	115.9240	1.529	5	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]HH)2(SCOO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CCCH)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(N[6]C[6]2)(CCCH)(O)2	119.4785	1.640	2	119.4785	2.689	2	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:O-1:O-1:	N[6](C[6]C[6]HH)2(SCOO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(N[6]C[6]2)(CCHH)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(N[6]C[6]2)(CCHH)(O)2	116.3080	0.692	2	116.3080	0.478	2	116.5270	6.131	12	117.0670	7.072	14	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C-4:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO)	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2	S(CC[5,5,6]HH)(N[6]C[6]2)(O)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>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]S)(H)2{2|C<3>,2|H<1>}	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	119.6520	0.000	1	119.6520	0.000	1	118.7275	0.545	4	118.9740	0.930	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C-4:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SCOO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<4>,1|S<4>,2|H<1>}	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	118.4193	0.498	3	118.4193	0.248	3	118.7275	0.545	4	118.9740	0.930	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[5]-4:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[5]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[5]OO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	118.3620	1.048	2	118.3620	1.098	2	119.2205	1.462	4	118.9740	0.930	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:1:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:H-1:H-1:	C[5]-4:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)2(SC[5]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)2(SC[5]OO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>}	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	120.0790	0.583	2	120.0790	0.339	2	119.2205	1.462	4	118.9740	0.930	8	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(OC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(OC)(H){1|H<1>,2|C<4>,2|S<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.6120	0.000	1	120.6120	0.000	1	121.0643	0.325	3	121.0643	0.325	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(OC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(OC)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.8760	0.000	1	120.8760	0.000	1	121.0643	0.325	3	121.0643	0.325	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:O-2:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6a]C[6]H)(N[6]C[6]S)(OH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(N[6]C[6]S)(OH)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.7050	0.000	1	121.7050	0.000	1	121.0643	0.325	3	121.0643	0.325	3	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5]C[6]O[5])(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]C[6a]H)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5]C[6]O[5])(C[6a]C[6a]2)(N[6]C[6]S)(H){2|C<4>,3|C<3>,7|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.0520	0.000	1	117.0520	0.000	1	117.0520	0.000	1	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[6]2H)(C[6]C[6]C)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]2H)(SC[6a]OO){2|C<4>,3|H<1>,4|C<3>}	C[6](C[6]C[6]2H)(C[6]C[6]C)(N[6]C[6]S)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8370	1.319	2	116.8370	1.741	2	116.8370	1.741	2	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO)	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(SC[6a]OO){1|N<3>,2|H<1>,5|C<3>}	C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(N[6]C[6]S)(H){3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.6373	0.823	3	115.6373	0.677	3	119.0808	9.801	9	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO)	C[6](C[6]N[5,6]C[6a]H)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(SC[6a]OO){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6](C[6]N[5,6]C[6a]H)(C[6a]C[6a]2)(N[6]C[6]S)(H){4|H<1>,6|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.2890	0.464	2	122.2890	0.215	2	119.0808	9.801	9	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]CO)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[6](C[6]C[6,6a]CO)(C[6a]C[6a]2)(N[6]C[6]S)(H){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0050	0.000	1	120.0050	0.000	1	119.0808	9.801	9	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6]S)(H){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0050	3.154	2	119.0050	9.946	2	119.0808	9.801	9	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]C[6]BrH)(C[6a]C[6a]2)(N[6]C[6]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.2220	0.000	1	122.2220	0.000	1	119.0808	9.801	9	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3840	0.000	1	118.3840	0.000	1	118.8702	5.266	5	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.2300	0.000	1	118.6503	9.686	3	118.8702	5.266	5	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.8605	0.388	2	118.6503	9.686	3	118.8702	5.266	5	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0160	0.000	1	120.0160	0.000	1	118.8702	5.266	5	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:N-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(NHS)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.4430	0.000	1	121.4430	0.000	1	121.4430	0.000	1	118.7915	7.041	18	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-3:C-3:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2{1|C<3>,1|S<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3340	0.000	1	120.3340	0.000	1	120.3340	0.000	1	120.3340	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:2:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:O-2:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3)	C[6](C[6]O[6]CC)(N[6]C[6]S)(CHHO)(H)	S(N[6]C[6]2)(OC)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SO3){1|O<2>,2|C<4>,3|C<3>}	C[6](C[6]O[6]CC)(N[6]C[6]S)(CHHO)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[6]C[6]2)(OC)(O)2	120.6490	0.000	2	120.6490	0.000	2	120.6490	0.000	2	120.6490	0.000	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[5,6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]S)(CC[6a]HH)(H){1|N<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.5580	0.000	1	119.5580	0.000	1	119.5580	0.000	1	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCHH)(H){2|C<4>,2|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3860	0.000	1	120.3860	0.000	1	120.3860	0.000	1	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.8920	0.000	1	115.8920	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[6](C[6]N[5a,6]CH)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.7460	0.000	1	120.7460	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[5a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0175	0.097	2	118.0175	0.009	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(SC[6a]OO){1|H<1>,4|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(CH3)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.1230	0.000	1	121.1230	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6,6a]CC)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(SC[6a]OO){4|C<3>}	C[6](C[6]C[6,6a]CC)(N[6]C[6]S)(CCHH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.4450	0.000	1	117.4450	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|Br<1>,2|C<4>,2|H<1>}	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	122.3110	0.000	1	122.3110	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CC)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|H<1>,1|O<2>,3|C<4>}	C[6](C[6]C[6]CC)(N[6]C[6]S)(CCHH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.7470	0.608	2	123.7470	0.370	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(CCHH)(H){1|Cl<1>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.0390	0.000	1	119.0390	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCCH)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.1790	0.000	1	121.1790	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCFH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCFH)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.6960	0.000	1	118.6960	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,1|I<1>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	127.7040	0.000	1	122.4477	20.944	3	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.3480	0.000	1	122.4477	20.944	3	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2910	0.000	1	122.4477	20.944	3	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.9620	0.000	1	117.9620	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.1080	0.000	1	120.7743	1.511	3	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.1075	1.535	2	120.7743	1.511	3	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.0270	0.000	1	120.0270	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]HO)(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HO)(N[6]C[6]S)(CHHO)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.3150	0.000	1	120.3150	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]C[6a]C[6]O)(N[6]C[6]S)(CH3)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.1280	0.000	1	123.1280	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.4650	0.000	1	119.5775	7.125	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]CH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]S)(CCHH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.6900	0.000	1	119.5775	7.125	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(CCCH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.6650	0.000	1	121.6650	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.4140	0.000	1	119.9010	4.578	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]N[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]S)(CH3)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.3880	0.000	1	119.9010	4.578	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(CC[6a]HH)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.4920	0.000	1	120.8855	0.736	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(CC[6a]HH)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	120.2790	0.000	1	120.8855	0.736	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]S)(CH3)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	121.9130	0.000	1	121.9130	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HN)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H){1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.5920	0.000	1	118.5920	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,2|S<2>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.7590	0.000	1	118.7590	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]C[6]HO)(SC[6a]OO){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.0380	0.000	1	118.0380	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO)	C[6](C[6]C[6]CH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)(C[6]O[6]HH)(SC[6a]OO){1|H<1>,2|C<4>}	C[6](C[6]C[6]CH)(N[6]C[6]S)(CC[6a]HH)(H){1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.7790	0.000	1	119.7790	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCHH)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.5870	0.000	1	117.5870	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CHHO)(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.9600	0.000	1	119.9600	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)2(SC[6a]OO)	C[6](C[6]C[6]HS)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]CH)2(SC[6a]OO){1|C<3>,1|S<3>,2|H<1>}	C[6](C[6]C[6]HS)(N[6]C[6]S)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	115.7935	0.631	2	115.7935	0.399	2	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CC[6a]HH)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1670	0.000	1	117.1670	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]S)(CH3)(H){1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	117.1470	0.000	1	117.1470	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO)	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6](C[6]C[6a]O[6]H)(N[6]C[6]S)(CCHH)(H){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	118.1130	0.000	1	118.1130	0.000	1	119.8071	5.942	41	119.8148	5.668	43	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:1:	4:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:N[6]-3:C-4:H-1:	C[3]-4:N[6]-3:O-1:O-1:	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(SC[3]OO)	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(CH3)(H)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	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>}	C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(CH3)(H){1|H<1>,3|C<3>}	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	117.0770	0.000	1	117.0770	0.000	1	117.0770	0.000	1	117.0770	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6,6]-4:N[6]-3:C-4:C-4:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CH3)2	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6,6]CC)(C[6]O[6]CH)(SC[6a]OO){1|H<1>,2|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CH3)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	123.1780	0.000	1	123.1780	0.000	1	123.1780	0.000	1	123.1780	0.000	1	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO)	C[6](C[6]C[3,6]C[6]H)(C[6]C[3,6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[3,6]HH)(C[6]C[6]2H)(SC[6a]OO){4|C<4>,4|H<1>}	C[6](C[6]C[3,6]C[6]H)(C[6]C[3,6]HH)(N[6]C[6]S)(H){1|N<3>,2|C<3>,4|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	116.2100	0.000	1	116.2100	0.000	1	117.6905	4.384	2	117.6905	4.384	2	117.6266	4.915	836	117.6621	5.037	875
856	466	952	0:SP3_SP3_SP3	N[6]	C[6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:C[6]-4:S-4:	C[6]-4:C[6]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	N[6](C[6]C[6]2H)(C[6]C[6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6]S)(H){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[6]C[6]2)(O)2	119.1710	0.000	1	119.1710	0.000	1	117.6905	4.384	2	117.6905	4.384	2	117.6266	4.915	836	117.6621	5.037	875
856	466	955	6:SP2_SP3_SP3	N[6]	C[6]	P[5,6]	4:4:4:	3:3:1:1:	4:4:4:3:	P[5,6]-4:C[6]-4:Si-4:	N[6]-3:C[6]-3:H-1:H-1:	C[5]-4:C[5]-4:C[6]-4:N[6]-3:	N[6](P[5,6]C[5]2C[6])(C[6]C[6]HH)(SiC3)	C[6](N[6]P[5,6]Si)(C[6]C[6]C)(H)2	P[5,6](C[5]C[5]HH)2(C[6]C[6]HH)(N[6]C[6]Si)	N[6](P[5,6]C[5]2C[6])(C[6]C[6]HH)(SiC3){1|C<4>,3|C<3>,6|H<1>}	C[6](N[6]P[5,6]Si)(C[6]C[6]C)(H)2{4|C<4>}	P[5,6](C[5]C[5]HH)2(C[6]C[6]HH)(N[6]C[6]Si){1|C<3>,2|H<1>,3|C<4>}	115.0787	0.211	3	115.0787	0.044	3	115.0787	0.044	3	115.0787	0.044	3	115.0787	0.044	3	115.0787	0.044	3
856	466	956	0:SP2_SP2_SP3	N[6,6]	C[3x6]	N	4:4:3:	4:3:3:1:	3:1:1:	C[3x6]-4:C[3x6]-4:N-3:	C[6,6]-4:N[6,6]-3:N[6,6]-3:H-1:	N[6,6]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO)	C[3x6](C[6,6]C[3x6]HH)(N[6,6]C[3x6]N)2(H)	N(N[6,6]C[3x6]2)(O)2	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO){2|C<4>,2|N<3>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(N[6,6]C[3x6]N)2(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	N(N[6,6]C[3x6]2)(O)2	122.1455	0.363	2	122.1455	0.132	2	122.1455	0.132	2	122.1455	0.132	2	122.1455	0.132	2	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6,6]	N	4:3:3:	3:3:3:1:	3:3:1:	C[6,6]-4:C[6]-3:N-3:	C[6,6a]-3:N[6,6]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:H-1:	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]O)(NC[6a]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(N[6]C[6]N)(H)	N(N[6]C[6,6]C[6])(C[6a]C[6a]2)(H)	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]O)(NC[6a]H){5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(N[6]C[6]N)(H){1|H<1>,1|O<1>,6|C<3>}	N(N[6]C[6,6]C[6])(C[6a]C[6a]2)(H)	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	3:4:3:	3:3:4:1:	3:4:3:	C[6,6a]-3:C[6]-4:N-3:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C-4:C-3:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(NCC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]N)(CCHH)(H)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(NCC){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]N)(CCHH)(H){1|H<1>,4|C<3>}	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	119.7090	0.000	1	119.7090	0.000	1	119.7090	0.000	1	119.7090	0.000	1	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-3:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO){1|C<4>,1|N<3>}	C[6](N[6]C[6]N)2(H)2{1|C<4>,1|N<2>,2|H<1>}	N(N[6]C[6]2)(O)2	118.3910	0.000	1	118.3910	0.000	1	118.3910	0.000	1	118.3910	0.000	1	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	3:3:1:1:	3:3:1:	C[6]-4:C[6]-3:N-3:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2{1|C<4>,1|H<1>,1|O<1>}	N(N[6]C[6]2)(CC[6a]O)(H)	114.7610	0.000	1	114.7610	0.000	1	114.4105	0.246	2	114.4105	0.246	2	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	3:3:1:1:	3:3:1:	C[6]-4:C[6]-3:N-3:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>}	N(N[6]C[6]2)(COO)(H)	114.0600	0.000	1	114.0600	0.000	1	114.4105	0.246	2	114.4105	0.246	2	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	3:3:4:1:	3:4:3:	C[6]-4:C[6]-3:N-3:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C-4:C-3:	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(NCC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCHH)(H)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	N[6](C[6]C[6,6a]CH)(C[6]C[6]H)(NCC){1|H<1>,2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCHH)(H){2|H<1>,3|C<3>}	N(N[6]C[6]2)(CC[6a]CH)(CCO)	116.1950	0.000	1	116.1950	0.000	1	116.1950	0.000	1	116.1950	0.000	1	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	3:4:3:1:	3:3:1:	C[6]-4:C[6]-3:N-3:	N[6]-3:C[3]-4:N[6]-3:H-1:	C[6a]-3:N[6]-3:H-1:	N[6](C[6]C[3]N[6]H)(C[6]C[6,6a]O)(NC[6a]H)	C[6](N[6]C[6,6a]C)(C[3]C[3]2H)(N[6]C[6]N)(H)	N(C[6a]C[6a]2)(N[6]C[6]2)(H)	N[6](C[6]C[3]N[6]H)(C[6]C[6,6a]O)(NC[6a]H){1|H<1>,2|C<3>,3|C<4>}	C[6](N[6]C[6,6a]C)(C[3]C[3]2H)(N[6]C[6]N)(H){1|O<1>,3|C<3>,3|H<1>}	N(C[6a]C[6a]2)(N[6]C[6]2)(H)	114.8000	0.000	1	114.8000	0.000	1	114.8000	0.000	1	114.8000	0.000	1	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	4:3:1:1:	3:1:1:	C[6]-4:C[6]-3:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]C)(NOO)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]C)(NOO){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,1|N<2>,2|H<1>}	N(N[6]C[6]2)(O)2	115.5570	1.129	2	115.5570	1.274	2	115.5570	1.274	2	115.5570	1.274	2	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:3:3:	4:3:1:1:	3:3:1:	C[6]-4:C[6]-3:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]HH)(C[6]S[6]S)(NCH)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]S[6]S)(NCH){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|S<1>,1|S<2>,2|H<1>}	N(N[6]C[6]2)(CC[6a]O)(H)	114.5630	0.000	1	114.5630	0.000	1	114.5630	0.000	1	114.5630	0.000	1	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]C)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|C<4>,1|N<3>}	C[6](N[6]C[6]C)(N[6]C[6]N)(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	120.2230	0.000	1	120.2230	0.000	1	120.8900	0.767	6	120.8900	0.767	6	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|C<4>,1|N<3>}	C[6](N[6]C[6]N)2(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	120.7620	0.000	1	121.0234	0.826	5	120.8900	0.767	6	120.8900	0.767	6	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<4>,2|N<3>}	C[6](N[6]C[6]N)2(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	121.0888	1.036	4	121.0234	0.826	5	120.8900	0.767	6	120.8900	0.767	6	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:4:1:1:	3:1:1:	C[5,6]-4:C[6]-4:N-3:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO)	C[6](N[6]C[5,6]N)(C[6]N[6]HH)(H)2	N(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO){1|C<3>,3|H<1>,3|N<3>}	C[6](N[6]C[5,6]N)(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,2|N<3>}	N(N[6]C[5,6]C[6])(O)2	117.1700	0.000	1	117.1700	0.000	1	117.1700	0.000	1	117.1700	0.000	1	117.8814	8.135	16	118.2078	8.995	19
856	466	956	0:SP2_SP3_SP3	N[6]	C[6,6]	N	4:3:3:	3:3:3:1:	3:3:1:	C[6,6]-4:C[6]-3:N-3:	C[6,6a]-3:N[6,6]-3:N[6]-3:H-1:	N[6]-3:C[6a]-3:H-1:	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]O)(NC[6a]H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(N[6]C[6]N)(H)	N(N[6]C[6,6]C[6])(C[6a]C[6a]2)(H)	N[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]O)(NC[6a]H){5|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(N[6]C[6]N)(H){1|H<1>,1|O<1>,6|C<3>}	N(N[6]C[6,6]C[6])(C[6a]C[6a]2)(H)	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	120.7150	0.000	1	115.9868	9.619	5
856	466	956	0:SP2_SP3_SP3	N[6]	C[6]	N	4:3:3:	3:3:1:1:	3:3:1:	C[6]-4:C[6]-3:N-3:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH)	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCH){1|N<3>,1|O<1>,2|H<1>}	C[6](C[6]N[6]O)(N[6]C[6]N)(H)2{1|O<1>,2|C<4>}	N(N[6]C[6]2)(CC[6a]O)(H)	116.3750	0.000	1	116.3750	0.000	1	116.3750	0.000	1	116.3750	0.000	1	114.8047	3.510	4	115.9868	9.619	5
856	466	956	0:SP2_SP3_SP3	N[6]	C[6]	N	4:3:3:	3:3:4:1:	3:4:1:	C[6]-4:C[6]-3:N-3:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6a]C[6])(NHS)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CC[6a]CH)(H)	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6a]C[6])(NHS){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CC[6a]CH)(H){1|H<1>,4|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	115.6320	0.000	1	115.6320	0.000	1	115.6320	0.000	1	115.6320	0.000	1	114.8047	3.510	4	115.9868	9.619	5
856	466	956	0:SP2_SP3_SP3	N[6]	C[6]	N	4:3:3:	3:3:4:4:	3:1:1:	C[6]-4:C[6]-3:N-3:	C[5a,6]-3:N[6]-3:C-4:C-4:	N[6]-3:H-1:H-1:	N[6](C[6]C[5a,6]CC)(C[6]C[6]O)(NHH)	C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]N)(CH3)2	N(N[6]C[6]2)(H)2	N[6](C[6]C[5a,6]CC)(C[6]C[6]O)(NHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]N)(CH3)2{1|C<4>,1|O<1>,2|N<2>}	N(N[6]C[6]2)(H)2	112.1050	0.000	1	112.1050	0.000	1	112.1050	0.000	1	112.1050	0.000	1	114.8047	3.510	4	115.9868	9.619	5
856	466	956	0:SP2_SP3_SP3	N[6]	C[6]	N	4:3:3:	4:3:1:1:	3:4:3:	C[6]-4:C[6]-3:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:C-3:	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCC)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CH3)(CNO)	N[6](C[6]C[6]HH)(C[6]C[6]O)(NCC){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,1|O<1>,2|H<1>}	N(N[6]C[6]2)(CH3)(CNO)	115.1070	0.000	1	115.1070	0.000	1	115.1070	0.000	1	115.1070	0.000	1	114.8047	3.510	4	115.9868	9.619	5
856	466	956	0:SP3_SP2_SP3	N[6,6]	C[3x6]	N	4:4:3:	4:3:3:1:	3:1:1:	C[3x6]-4:C[3x6]-4:N-3:	C[6,6]-4:N[6,6]-3:N[6,6]-3:H-1:	N[6,6]-3:O-1:O-1:	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO)	C[3x6](C[6,6]C[3x6]HH)(N[6,6]C[3x6]N)2(H)	N(N[6,6]C[3x6]2)(O)2	N[6,6](C[3x6]C[6,6]N[6,6]H)2(NOO){2|C<4>,2|N<3>,4|H<1>}	C[3x6](C[6,6]C[3x6]HH)(N[6,6]C[3x6]N)2(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	N(N[6,6]C[3x6]2)(O)2	116.6732	1.172	4	116.6732	1.373	4	116.6732	1.373	4	116.6732	1.373	4	116.6732	1.373	4	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6,6]	C[6,6]	N	4:4:3:	3:3:4:1:	3:3:1:	C[6,6]-4:C[6,6]-4:N-3:	N[5,6]-3:N[6,6]-3:C[6]-4:H-1:	N[6,6]-3:C[6a]-3:H-1:	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(NC[6a]H)	C[6,6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]N)(C[6]C[6]HH)(H)	N(N[6,6]C[6,6]2)(C[6a]C[6a]2)(H)	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(NC[6a]H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[6,6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]N)(C[6]C[6]HH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	N(N[6,6]C[6,6]2)(C[6a]C[6a]2)(H)	110.4970	0.000	1	110.4970	0.000	1	110.4970	0.000	1	110.7600	0.138	2	110.7600	0.138	2	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6,6]	C[6,6]	N	4:4:3:	3:3:4:1:	3:3:1:	C[6,6]-4:C[6,6]-4:N-3:	N[6,6]-3:C[6]-3:C[6]-4:H-1:	N[6,6]-3:C[6a]-3:H-1:	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(NC[6a]H)	C[6,6](N[6,6]C[6,6]N)(C[6]C[5,6]N)(C[6]C[6]HH)(H)	N(N[6,6]C[6,6]2)(C[6a]C[6a]2)(H)	N[6,6](C[6,6]N[5,6]C[6]H)(C[6,6]C[6]2H)(NC[6a]H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[6,6](N[6,6]C[6,6]N)(C[6]C[5,6]N)(C[6]C[6]HH)(H){1|C<4>,2|N<3>,3|H<1>}	N(N[6,6]C[6,6]2)(C[6a]C[6a]2)(H)	111.0230	0.000	1	111.0230	0.000	1	111.0230	0.000	1	110.7600	0.138	2	110.7600	0.138	2	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6,6]	N	4:3:3:	3:2:3:1:	3:3:1:	C[6,6]-4:C[6]-3:N-3:	C[6,6a]-3:O[6,6]-2:N[6]-3:H-1:	N[6]-3:C-3:H-1:	N[6](C[6,6]C[6,6a]O[6,6]H)(C[6]C[6a]C[6])(NCH)	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(N[6]C[6]N)(H)	N(N[6]C[6,6]C[6])(CC[6a]O)(H)	N[6](C[6,6]C[6,6a]O[6,6]H)(C[6]C[6a]C[6])(NCH){1|C<4>,1|H<1>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(O[6,6]C[6,6])(N[6]C[6]N)(H){1|H<1>,1|O<2>,5|C<3>}	N(N[6]C[6,6]C[6])(CC[6a]O)(H)	113.4720	0.000	1	113.4720	0.000	1	113.4720	0.000	1	113.4720	0.000	1	112.3335	2.592	2	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6,6]	N	4:4:3:	3:4:3:1:	3:3:1:	C[6,6]-4:C[6]-4:N-3:	C[6,6]-3:C[6]-4:N[6]-3:H-1:	N[6]-3:C-3:H-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(N[6]C[6]N)(H)	N(N[6]C[6,6]C[6])(CCO)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH){1|C<4>,2|C<3>,4|H<1>}	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(N[6]C[6]N)(H){1|C<4>,3|C<3>,4|H<1>}	N(N[6]C[6,6]C[6])(CCO)(H)	111.1950	0.000	1	111.1950	0.000	1	111.1950	0.000	1	111.1950	0.000	1	112.3335	2.592	2	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:3:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-3:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)(C[6]N[6]C)(NOO){1|C<4>,1|N<3>}	C[6](N[6]C[6]N)2(H)2{1|C<4>,1|N<2>,2|H<1>}	N(N[6]C[6]2)(O)2	119.0290	0.000	1	119.0290	0.000	1	119.0290	0.000	1	119.0290	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	2:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-2:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6,6]HH)(C[6]N[6]HH)(NOO)	C[6](N[6]C[6,6])(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]N[6]HH)(NOO){1|C<3>,1|C<4>}	C[6](N[6]C[6,6])(N[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(O)2	115.8790	0.000	1	115.8790	0.000	1	115.8790	0.000	1	115.8790	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:2:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-2:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)(N[6]C[6])(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|H<1>}	C[6](N[6]C[6]N)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(O)2	115.4347	0.998	3	115.0535	3.190	6	115.0535	3.190	6	115.0535	3.190	6	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:2:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-2:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)(N[6]C[6])(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|N<2>}	C[6](N[6]C[6]N)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(O)2	111.7280	0.000	1	115.0535	3.190	6	115.0535	3.190	6	115.0535	3.190	6	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:2:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-2:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)(N[6]C[6])(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|N<3>}	C[6](N[6]C[6]N)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(O)2	116.1445	0.292	2	115.0535	3.190	6	115.0535	3.190	6	115.0535	3.190	6	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6,6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6,6]HH)(C[6]C[6]HH)(NOO)	C[6](N[6,6]C[6,6]C[6])(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]C[6]HH)(NOO){1|C<3>,1|C<4>,2|N<3>}	C[6](N[6,6]C[6,6]C[6])(N[6]C[6]N)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	116.7120	0.000	1	116.7120	0.000	1	115.4095	3.393	2	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6,6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6,6]HH)(C[6]N[6]HH)(NOO)	C[6](N[6,6]C[6,6]C[6])(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]N[6]HH)(NOO){1|C<3>,1|C<4>}	C[6](N[6,6]C[6,6]C[6])(N[6]C[6]N)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	114.1070	0.000	1	114.1070	0.000	1	115.4095	3.393	2	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(NOO){1|C<4>,1|N<2>,2|N<3>}	C[6](N[6]C[6]N)2(H)2{1|C<4>,4|H<1>}	N(N[6]C[6]2)(O)2	117.7605	0.986	2	117.7605	0.973	2	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]C)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|C<4>,1|N<3>}	C[6](N[6]C[6]C)(N[6]C[6]N)(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	114.9020	0.000	1	114.9020	0.000	1	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]H)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|H<1>}	C[6](N[6]C[6]H)(N[6]C[6]N)(H)2{1|C<4>,1|N<2>,2|H<1>}	N(N[6]C[6]2)(O)2	114.3353	0.595	3	114.7312	0.571	5	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]H)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,2|H<1>}	C[6](N[6]C[6]H)(N[6]C[6]N)(H)2{1|C<3>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(O)2	115.3250	0.632	2	114.7312	0.571	5	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|C<4>,1|N<3>}	C[6](N[6]C[6]N)2(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	114.8700	0.000	1	117.1350	3.608	90	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|N<2>}	C[6](N[6]C[6]N)2(H)2{1|C<4>,1|N<2>,2|H<1>}	N(N[6]C[6]2)(O)2	112.4240	0.000	1	117.1350	3.608	90	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<3>,1|N<3>}	C[6](N[6]C[6]N)2(H)2{1|C<4>,1|N<2>,2|H<1>}	N(N[6]C[6]2)(O)2	115.2805	0.506	2	117.1350	3.608	90	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6]HH)2(NOO)	C[6](N[6]C[6]N)2(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6]HH)2(NOO){1|C<4>,2|N<3>}	C[6](N[6]C[6]N)2(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	117.2592	1.832	86	117.1350	3.608	90	117.0023	3.684	98	116.9705	3.694	100	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:1:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6]H)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CCO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]N)(H)2{1|C<4>,1|H<1>,2|C<3>}	N(N[6]C[6]2)(CCO)(H)	110.7580	0.000	1	110.7580	0.000	1	110.7580	0.000	1	110.7580	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:3:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:C[5a]-3:N[6]-3:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]N[5a]2)(N[6]C[6]N)(H)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NCH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]N[5a]2)(N[6]C[6]N)(H){2|C<3>,2|C<4>,2|N<2>,3|H<1>}	N(N[6]C[6]2)(CC[6a]O)(H)	109.5280	0.000	1	109.5280	0.000	1	109.5280	0.000	1	109.5280	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:3:1:	3:4:3:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:N[6]-3:N-3:H-1:	N[6]-3:C-4:C-3:	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NC[6a]S)(H)	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NC[6a]S)(H){1|C<4>,2|C<3>,3|H<1>}	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	112.8510	0.000	1	112.8510	0.000	1	112.8510	0.000	1	112.8510	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:4:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:N[6]-3:C-4:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCHN)(H)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(NCH){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCHN)(H){1|C<4>,2|C<3>,3|H<1>}	N(N[6]C[6]2)(CC[6a]O)(H)	110.1970	0.000	1	110.1970	0.000	1	110.1970	0.000	1	110.0675	0.034	2	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:3:4:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-3:N[6]-3:C-4:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6]H)(N[6]C[6]N)(CC3)(H)	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]H)(N[6]C[6]N)(CC3)(H){1|C<4>,3|H<1>}	N(N[6]C[6]2)(CC[6a]O)(H)	109.9380	0.000	1	109.9380	0.000	1	109.9380	0.000	1	110.0675	0.034	2	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:4:1:1:	3:1:1:	C[5,6]-4:C[6]-4:N-3:	N[6]-3:C[6]-4:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO)	C[6](N[6]C[5,6]N)(C[6]N[6]HH)(H)2	N(N[6]C[5,6]C[6])(O)2	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO){1|C<3>,2|N<3>,4|H<1>}	C[6](N[6]C[5,6]N)(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,2|N<3>}	N(N[6]C[5,6]C[6])(O)2	118.3980	0.000	1	118.3980	0.000	1	118.3980	0.000	1	118.3980	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	3:4:3:1:	3:3:1:	C[6,6]-4:C[6]-4:N-3:	N[6]-3:C[6]-4:C-3:H-1:	N[6]-3:C-3:H-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H)	N(N[6]C[6,6]C[6])(CCO)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(NCH){1|C<4>,2|C<3>,4|H<1>}	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N(N[6]C[6,6]C[6])(CCO)(H)	112.3670	0.000	1	112.3670	0.000	1	112.3670	0.000	1	112.3670	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(NOO)	C[6](C[6]C[6]NN)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(NOO){1|C<4>,1|N<2>,2|N<3>}	C[6](C[6]C[6]NN)(N[6]C[6]N)(H)2{1|N<3>,4|H<1>}	N(N[6]C[6]2)(O)2	118.6025	0.305	2	118.6025	0.093	2	118.0380	1.002	3	118.0380	1.002	3	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:O-1:O-1:	N[6](C[6]N[6,6]HH)(C[6]C[6]HH)(NOO)	C[6](C[6]C[6,6]NN)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(O)2	N[6](C[6]N[6,6]HH)(C[6]C[6]HH)(NOO){1|C<3>,1|C<4>,2|N<3>}	C[6](C[6]C[6,6]NN)(N[6]C[6]N)(H)2{1|N<2>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(O)2	116.9090	0.000	1	116.9090	0.000	1	118.0380	1.002	3	118.0380	1.002	3	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:2:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-2:O-1:	N[6](C[6]C[6]HH)2(NNO)	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(NO)(O)	N[6](C[6]C[6]HH)2(NNO){1|N<4>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2{2|C<4>,3|H<1>}	N(N[6]C[6]2)(NO)(O)	111.9620	1.246	2	111.9620	1.552	2	111.9620	1.552	2	111.9620	1.552	2	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(NCH){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|C<4>,1|H<1>,2|C<3>}	N(N[6]C[6]2)(CC[6a]O)(H)	111.8650	0.000	1	111.8650	0.000	1	110.4473	1.615	9	110.4473	1.615	9	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NCH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|H<1>,3|C<3>}	N(N[6]C[6]2)(CC[6a]O)(H)	112.0030	0.000	1	112.0030	0.000	1	110.4473	1.615	9	110.4473	1.615	9	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<3>,1|C<4>,2|H<1>}	N(N[6]C[6]2)(CC[6a]O)(H)	108.1900	0.000	1	108.1900	0.000	1	110.4473	1.615	9	110.4473	1.615	9	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]HH)2(NCH)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[5a]O)(H)	N[6](C[6]C[6]HH)2(NCH){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,4|H<1>}	N(N[6]C[6]2)(CC[5a]O)(H)	110.3580	0.996	4	110.3580	0.992	4	110.4473	1.615	9	110.4473	1.615	9	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]HH)2(NCH)	C[6](C[6]O[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)2(NCH){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]N)(H)2{1|C<4>,2|H<1>}	N(N[6]C[6]2)(CNO)(H)	110.2680	0.567	2	110.2680	0.322	2	110.4473	1.615	9	110.4473	1.615	9	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6]HH)2(NHS)	C[6](C[6]O[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(SCOO)(H)	N[6](C[6]C[6]HH)2(NHS){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]N)(H)2{1|C<4>,2|H<1>}	N(N[6]C[6]2)(SCOO)(H)	110.1525	1.580	2	110.1525	2.498	2	110.1525	2.498	2	110.1525	2.498	2	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:3:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	C[6,6]-3:Ga-4:N[6]-3:	N[6](C[6]C[6]HH)2(NC[6,6]Ga)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(C[6,6]C[3x6]2)(GaC[6a]2C)(N[6]C[6]2)	N[6](C[6]C[6]HH)2(NC[6,6]Ga){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,4|H<1>}	N(C[6,6]C[3x6]2)(GaC[6a]2C)(N[6]C[6]2)	110.4390	0.031	2	110.4390	0.001	2	110.4390	0.001	2	111.9387	6.747	3	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:3:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:C-3:	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|H<1>,1|N<3>,2|C<3>}	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	114.9380	0.000	1	114.9380	0.000	1	114.9380	0.000	1	111.9387	6.747	3	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP2_SP3	N[6]	C[6]	N	4:4:3:	4:3:3:1:	3:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:C-3:H-1:	N[6]-3:C-3:H-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H)	N(N[6]C[6]2)(CCO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NCH){1|C<3>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H){2|C<3>,2|H<1>}	N(N[6]C[6]2)(CCO)(H)	112.7660	0.000	1	112.7660	0.000	1	112.7660	0.000	1	112.7660	0.000	1	115.9057	8.516	135	115.8052	8.644	143
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	3:2:3:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6a]-3:O[6]-2:N[6]-3:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]O[6]H)(NHS)	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(N[6]C[6]N)(H)	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]O[6]H)(NHS){6|C<3>}	C[6](C[6a]C[6a]2)(O[6]C[6,6a])(N[6]C[6]N)(H){3|H<1>,5|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	109.3040	0.000	1	109.3040	0.000	1	109.3040	0.000	1	109.3040	0.000	1	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	3:3:2:1:	3:4:3:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:N[6]-3:O-2:H-1:	N[6]-3:C-4:C-3:	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(OC[6a])(H)	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(OC[6a])(H){1|C<4>,2|C<3>,3|H<1>}	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	115.2910	0.000	1	115.2910	0.000	1	115.2910	0.000	1	115.2910	0.000	1	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	3:3:3:1:	3:3:4:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:N[6]-3:N-3:H-1:	N[6]-3:C-3:C-4:	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NCN)(H)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(NCN)(H){1|C<4>,2|C<3>,3|H<1>}	N(N[6]C[6]2)(CC[6a]O)(CCHH)	110.8320	0.000	1	110.8320	0.000	1	110.8320	0.000	1	110.8320	0.000	1	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	3:3:3:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:C[5a]-3:N[6]-3:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NHS)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]N[5a]O[5a])(N[6]C[6]N)(H)	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NHS){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]N[5a]O[5a])(N[6]C[6]N)(H){1|C<4>,3|H<1>,4|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	108.3460	0.000	1	108.3460	0.000	1	108.3460	0.000	1	110.1363	3.348	3	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	3:3:3:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]O[6]H)(NHS)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]N)(H)	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]O[6]H)(NHS){6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]N)(H){1|O<2>,4|H<1>,5|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	112.0030	0.000	1	112.0030	0.000	1	112.0030	0.000	1	110.1363	3.348	3	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	3:3:3:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6,6a]-3:N[5a]-3:N[6]-3:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(NHS)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]N)(H)	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(NHS){2|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]C[5a])(N[6]C[6]N)(H){1|C<4>,4|H<1>,5|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	110.0600	0.000	1	110.0600	0.000	1	110.0600	0.000	1	110.1363	3.348	3	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:H-1:H-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NHH)	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NHH){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2{1|H<1>,1|N<3>,2|C<4>}	N(N[6]C[6]2)(H)2	107.7350	0.000	1	107.7350	0.000	1	109.3990	6.777	3	109.3990	6.777	3	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:H-1:H-1:	N[6](C[6]C[6]HH)2(NHH)	C[6](C[6]N[6]CH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(H)2	N[6](C[6]C[6]HH)2(NHH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]CH)(N[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(H)2	108.0630	0.000	1	108.0630	0.000	1	109.3990	6.777	3	109.3990	6.777	3	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:H-1:H-1:	N[6](C[6]C[6]HH)2(NHH)	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(H)2	N[6](C[6]C[6]HH)2(NHH){1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(H)2	112.3990	0.000	1	112.3990	0.000	1	109.3990	6.777	3	109.3990	6.777	3	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:3:4:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-3:C-4:	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]O)(CCHH)	N[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|H<1>,1|N<3>,2|C<3>}	N(N[6]C[6]2)(CC[6a]O)(CCHH)	115.2670	0.000	1	115.2670	0.000	1	115.2670	0.000	1	115.2670	0.000	1	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NHS)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]C[5a]H)(C[6]C[6]HH)(NHS){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|H<1>,3|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	112.4590	0.000	1	112.4590	0.000	1	111.6448	2.995	4	111.6448	2.995	4	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(NHS)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6,6a]N[5a]H)(C[6]C[6]HH)(NHS){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|H<1>,1|N<3>,2|C<3>}	N(N[6]C[6]2)(SC[6a]OO)(H)	112.8900	0.000	1	112.8900	0.000	1	111.6448	2.995	4	111.6448	2.995	4	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:S-4:H-1:	N[6](C[6]C[6]HH)2(NHS)	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(SC[6a]OO)(H)	N[6](C[6]C[6]HH)2(NHS){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(H)2{2|C<4>,2|H<1>}	N(N[6]C[6]2)(SC[6a]OO)(H)	110.6150	2.157	2	110.6150	4.651	2	111.6448	2.995	4	111.6448	2.995	4	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	3:4:3:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:C-3:	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC)	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	N[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(NCC){2|C<3>,2|H<1>}	C[6](C[6]C[6,6a]HH)(N[6]C[6]N)(H)2{1|H<1>,1|O<2>,2|C<3>}	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	116.9820	0.000	1	116.9820	0.000	1	116.9820	0.000	1	116.9820	0.000	1	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:1:1:	4:3:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:H-1:H-1:	P-4:N[6]-3:H-1:	N[6](C[6]C[6]HH)2(NHP)	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2	N(PC[6a]2Ru)(N[6]C[6]2)(H)	N[6](C[6]C[6]HH)2(NHP){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,4|H<1>}	N(PC[6a]2Ru)(N[6]C[6]2)(H)	109.5355	1.022	2	109.5355	1.044	2	109.5355	1.044	2	109.5355	1.044	2	111.3394	7.105	18	111.3394	7.105	18
856	466	956	0:SP3_SP3_SP3	N[6]	C[6]	N	4:4:3:	4:3:4:1:	3:1:1:	C[6]-4:C[6]-4:N-3:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:H-1:H-1:	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NHH)	C[6](C[6]N[6]HH)(N[6]C[6]N)(CH3)(H)	N(N[6]C[6]2)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(NHH){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]N)(CH3)(H){1|C<4>,1|N<3>,2|H<1>}	N(N[6]C[6]2)(H)2	112.1780	0.000	1	112.1780	0.000	1	112.1780	0.000	1	112.1780	0.000	1	111.3394	7.105	18	111.3394	7.105	18
856	466	961	0:SP2_SP3_SP3	N[6,6]	C[6]	S[6]	3:4:4:	3:4:1:1:	3:2:1:1:	C[6,6]-3:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	N[6,6]-3:O[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(S[6]O[6]OO)	C[6](N[6,6]C[6,6]S[6])(C[6]C[5,6]CH)(H)2	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	N[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(S[6]O[6]OO){1|C<4>,2|H<1>,3|C<3>}	C[6](N[6,6]C[6,6]S[6])(C[6]C[5,6]CH)(H)2{1|O<2>,2|O<1>,4|C<3>}	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	122.5520	0.030	2	122.5520	0.001	2	122.5520	0.001	2	122.5520	0.001	2	121.2313	5.233	3	121.2313	5.233	3
856	466	961	0:SP2_SP3_SP3	N[6,6]	C[6]	S[6]	3:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-3:S[6]-4:C[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	N[6,6](C[6,6]C[6,6a]N[6])(S[6]C[6,6a]OO)(C[6]C[6]HH)	C[6](N[6,6]C[6,6]S[6])(C[6]C[6,6a]HH)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	N[6,6](C[6,6]C[6,6a]N[6])(S[6]C[6,6a]OO)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6](N[6,6]C[6,6]S[6])(C[6]C[6,6a]HH)(H)2{1|N<2>,2|O<1>,3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	121.2313	5.233	3	121.2313	5.233	3
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:3:4:	3:4:1:1:	3:3:1:1:	S[6]-4:C[6,6]-3:C[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	N[6,6](S[6]C[6,6a]OO)(C[6,6]C[6]2)(C[6]C[6]HH)	C[6](N[6,6]C[6,6]S[6])(C[6]N[6]HH)(H)2	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2	N[6,6](S[6]C[6,6a]OO)(C[6,6]C[6]2)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>}	C[6](N[6,6]C[6,6]S[6])(C[6]N[6]HH)(H)2{1|H<1>,2|O<1>,3|C<3>}	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2{1|C<4>,2|H<1>,4|C<3>}	120.5740	0.000	1	120.5740	0.000	1	120.5740	0.000	1	120.5740	0.000	1	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:2:1:1:	3:2:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:O[6]-2:H-1:H-1:	N[6,6]-3:O[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO)	C[6](N[6,6]C[6,6]S[6])(O[6]C[6,6a])(H)2	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO){4|C<3>}	C[6](N[6,6]C[6,6]S[6])(O[6]C[6,6a])(H)2{1|H<1>,1|O<2>,2|O<1>,3|C<3>}	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|O<2>,3|C<3>,3|H<1>}	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:2:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:O[6]-2:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]N[6,6]HH)(C[6]O[6]HH)(S[6]C[6]OO)	C[6](N[6,6]C[6,6]S[6])(O[6]C[6])(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	N[6,6](C[6,6]N[6,6]HH)(C[6]O[6]HH)(S[6]C[6]OO){2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]S[6])(O[6]C[6])(H)2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{1|N<3>,1|O<2>,6|H<1>}	115.3270	0.000	1	115.3270	0.000	1	115.3270	0.000	1	115.3270	0.000	1	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO)	C[6](N[6,6]C[6,6]S[6])(N[6]C[6]C)(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO){2|H<1>,3|C<4>}	C[6](N[6,6]C[6,6]S[6])(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	115.9130	0.000	1	115.9130	0.000	1	116.2430	0.218	2	116.2430	0.218	2	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:N[6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO)	C[6](N[6,6]C[6,6]S[6])(N[6]C[6]S)(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO){1|S<4>,2|C<4>,2|H<1>}	C[6](N[6,6]C[6,6]S[6])(N[6]C[6]S)(H)2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	116.5730	0.000	1	116.5730	0.000	1	116.2430	0.218	2	116.2430	0.218	2	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:4:1:1:	3:2:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	N[6,6]-3:N[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO)	C[6](N[6,6]C[6,6]S[6])(C[6]O[6]HH)(H)2	S[6](N[6,6]C[6,6]C[6])(N[6]C[6])(O)2	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,1|O<2>,6|H<1>}	C[6](N[6,6]C[6,6]S[6])(C[6]O[6]HH)(H)2{1|H<1>,1|N<2>,2|C<4>,2|O<1>}	S[6](N[6,6]C[6,6]C[6])(N[6]C[6])(O)2{4|C<4>,4|H<1>}	112.7975	0.100	2	112.7975	0.010	2	112.7975	0.010	2	112.7975	0.010	2	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:4:1:1:	3:3:1:1:	C[3x6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	N[6,6]-3:N[6]-3:O-1:O-1:	N[6,6](C[3x6]N[6,6]C[6]2)(C[6]C[6]HH)(S[6]N[6]OO)	C[6](N[6,6]C[3x6]S[6])(C[6]C[6]HH)(H)2	S[6](N[6,6]C[3x6]C[6])(N[6]C[6]H)(O)2	N[6,6](C[3x6]N[6,6]C[6]2)(C[6]C[6]HH)(S[6]N[6]OO){1|C<3>,3|C<4>,7|H<1>}	C[6](N[6,6]C[3x6]S[6])(C[6]C[6]HH)(H)2{2|C<4>,2|H<1>,2|N<3>,2|O<1>}	S[6](N[6,6]C[3x6]C[6])(N[6]C[6]H)(O)2{1|N<3>,1|O<1>,2|H<1>,3|C<4>}	115.7530	0.000	1	115.7530	0.000	1	115.7530	0.000	1	113.5530	9.680	2	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	N[6,6]-3:N[6]-3:O-1:O-1:	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO)	C[6](N[6,6]C[6,6]S[6])(C[6]C[6]HH)(H)2	S[6](N[6,6]C[6,6]C[6])(N[6]C[6]H)(O)2	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO){2|C<4>,7|H<1>}	C[6](N[6,6]C[6,6]S[6])(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,2|O<1>,3|H<1>}	S[6](N[6,6]C[6,6]C[6])(N[6]C[6]H)(O)2{1|C<3>,3|C<4>,4|H<1>}	111.3530	0.000	1	111.3530	0.000	1	111.3530	0.000	1	113.5530	9.680	2	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:4:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(S[6]C[6]OO)	C[6](N[6,6]C[6,6]S[6])(C[6]C[6,6a]HH)(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)2	N[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(S[6]C[6]OO){2|C<4>,3|C<3>,3|H<1>}	C[6](N[6,6]C[6,6]S[6])(C[6]C[6,6a]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	121.4890	0.000	1	121.4890	0.000	1	121.4890	0.000	1	121.4890	0.000	1	116.0149	9.614	11	116.0149	9.614	11
856	466	961	0:SP3_SP3_SP3	N[6,6]	C[6]	S[6]	4:4:4:	3:4:4:1:	3:2:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:C[6]-4:H-1:	N[6,6]-3:O[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]2H)(S[6]O[6]OO)	C[6](N[6,6]C[6,6]S[6])(C[6]C[6]2H)(C[6]C[6]HH)(H)	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]2H)(S[6]O[6]OO){2|C<4>,3|C<3>,5|H<1>}	C[6](N[6,6]C[6,6]S[6])(C[6]C[6]2H)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,3|C<4>,3|O<1>,5|H<1>}	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{2|C<3>,2|H<1>,3|C<4>}	117.4520	0.000	1	117.4520	0.000	1	117.4520	0.000	1	117.4520	0.000	1	116.0149	9.614	11	116.0149	9.614	11
856	466	961	6:SP2_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:3:	3:3:4:4:	3:2:1:1:	C[6,6]-4:S[6]-4:C[6]-3:	C[6,6a]-3:N[6,6]-3:C[6]-4:P-4:	N[6,6]-3:O[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6,6a]C[6]P)(S[6]O[6]OO)(C[6]C[6]O)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]S[6])(C[6]C[6]HH)(PO3)	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	N[6,6](C[6,6]C[6,6a]C[6]P)(S[6]O[6]OO)(C[6]C[6]O){3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]S[6])(C[6]C[6]HH)(PO3){1|H<1>,1|O<2>,3|O<1>,4|C<3>}	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|C<4>,1|O<1>,1|P<4>,3|C<3>}	123.1420	0.000	1	123.1420	0.000	1	123.1420	0.000	1	123.1420	0.000	1	123.1420	0.000	1	117.3490	9.914	6
856	466	961	6:SP2_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:3:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	116.3930	0.000	1	116.3930	0.000	1	116.3930	0.000	1	116.3930	0.000	1	116.1904	2.325	5	117.3490	9.914	6
856	466	961	6:SP2_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:4:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCHH)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	117.4765	0.896	2	117.4765	0.803	2	117.4765	0.803	2	117.4765	0.803	2	116.1904	2.325	5	117.3490	9.914	6
856	466	961	6:SP2_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:4:3:1:	3:2:1:1:	C[6]-4:S[6]-4:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	N[6]-3:O[6]-2:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]H)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]H)(H){1|O<2>,2|C<3>,2|O<1>,4|H<1>}	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	113.9970	0.000	1	113.9970	0.000	1	113.9970	0.000	1	113.9970	0.000	1	116.1904	2.325	5	117.3490	9.914	6
856	466	961	6:SP2_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:2:1:	2:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6,6a]-3:N[6]-3:O-2:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]C)(OC)(H)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]C)(OC)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	115.6090	0.000	1	115.6090	0.000	1	115.6090	0.000	1	115.6090	0.000	1	116.1904	2.325	5	117.3490	9.914	6
856	466	961	6:SP3_SP3_SP3	N[3x6]	C[6,6]	S[6,6]	4:4:4:	3:3:1:1:	3:3:1:1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	N[3x6]-3:N[3x6]-3:H-1:H-1:	N[3x6]-3:N[3x6]-3:O-1:O-1:	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	C[6,6](N[3x6]C[6,6]S[6,6])(N[3x6]C[6,6]2)(H)2	S[6,6](N[3x6]C[6,6]2)2(O)2	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO){1|Pd<4>,3|C<4>}	C[6,6](N[3x6]C[6,6]S[6,6])(N[3x6]C[6,6]2)(H)2{1|N<3>,1|P<4>,2|O<1>,6|H<1>}	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	109.4805	0.233	2	109.3097	0.089	6	109.3097	0.089	6	109.3097	0.089	6	110.7119	2.108	14	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[3x6]	C[6,6]	S[6,6]	4:4:4:	3:3:1:1:	3:3:1:1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	N[3x6]-3:N[3x6]-3:H-1:H-1:	N[3x6]-3:N[3x6]-3:O-1:O-1:	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	C[6,6](N[3x6]C[6,6]S[6,6])(N[3x6]C[6,6]2)(H)2	S[6,6](N[3x6]C[6,6]2)2(O)2	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO){1|Rh<8>,3|C<4>}	C[6,6](N[3x6]C[6,6]S[6,6])(N[3x6]C[6,6]2)(H)2{1|N<3>,1|P<4>,2|O<1>,6|H<1>}	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	109.2242	0.319	4	109.3097	0.089	6	109.3097	0.089	6	109.3097	0.089	6	110.7119	2.108	14	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[3x6]	C[6,6]	S[6,6]	4:4:4:	3:3:1:1:	4:3:1:1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	N[3x6]-3:N[3x6]-3:H-1:H-1:	N[3x6]-4:N[3x6]-3:O-1:O-1:	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	C[6,6](N[3x6]C[6,6]S[6,6])(N[3x6]C[6,6]2)(H)2	S[6,6](N[3x6]C[6,6]2H)(N[3x6]C[6,6]2)(O)2	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO){1|Rh<8>,1|H<1>,3|C<4>}	C[6,6](N[3x6]C[6,6]S[6,6])(N[3x6]C[6,6]2)(H)2{1|N<4>,1|P<4>,2|O<1>,6|H<1>}	S[6,6](N[3x6]C[6,6]2H)(N[3x6]C[6,6]2)(O)2{1|N<3>,1|P<4>,8|H<1>}	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	109.6760	0.000	1	110.7119	2.108	14	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[3x6]	C[6,6]	S[6,6]	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	N[3x6]-3:P[3x6]-4:H-1:H-1:	N[3x6]-3:N[3x6]-3:O-1:O-1:	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	C[6,6](N[3x6]C[6,6]S[6,6])(P[3x6]C[6,6]2Pd)(H)2	S[6,6](N[3x6]C[6,6]2)2(O)2	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO){1|Pd<4>,3|C<4>}	C[6,6](N[3x6]C[6,6]S[6,6])(P[3x6]C[6,6]2Pd)(H)2{2|N<3>,2|O<1>,6|H<1>}	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	111.6855	0.541	2	111.6855	0.293	2	112.0048	0.239	6	112.0048	0.239	6	110.7119	2.108	14	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[3x6]	C[6,6]	S[6,6]	4:4:4:	3:4:1:1:	3:3:1:1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	N[3x6]-3:P[3x6]-4:H-1:H-1:	N[3x6]-3:N[3x6]-3:O-1:O-1:	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	C[6,6](N[3x6]C[6,6]S[6,6])(P[3x6]C[6,6]2Rh)(H)2	S[6,6](N[3x6]C[6,6]2)2(O)2	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO){1|Rh<8>,3|C<4>}	C[6,6](N[3x6]C[6,6]S[6,6])(P[3x6]C[6,6]2Rh)(H)2{2|N<3>,2|O<1>,6|H<1>}	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	112.1645	0.446	4	112.1645	0.199	4	112.0048	0.239	6	112.0048	0.239	6	110.7119	2.108	14	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[3x6]	C[6,6]	S[6,6]	4:4:4:	3:4:1:1:	4:3:1:1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	N[3x6]-3:P[3x6]-4:H-1:H-1:	N[3x6]-4:N[3x6]-3:O-1:O-1:	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	C[6,6](N[3x6]C[6,6]S[6,6])(P[3x6]C[6,6]2Rh)(H)2	S[6,6](N[3x6]C[6,6]2H)(N[3x6]C[6,6]2)(O)2	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO){1|Rh<8>,1|H<1>,3|C<4>}	C[6,6](N[3x6]C[6,6]S[6,6])(P[3x6]C[6,6]2Rh)(H)2{1|N<3>,1|N<4>,2|O<1>,6|H<1>}	S[6,6](N[3x6]C[6,6]2H)(N[3x6]C[6,6]2)(O)2{1|N<3>,1|P<4>,8|H<1>}	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	110.7119	2.108	14	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[3x6]	S[6]	4:4:4:	3:3:4:4:	3:3:1:1:	C[3x6]-4:C[6]-4:S[6]-4:	N[6,6]-3:N[6,6]-3:C[6]-4:C[6]-4:	N[6,6]-3:N[6]-3:O-1:O-1:	N[6,6](C[3x6]N[6,6]C[6]2)(C[6]C[6]HH)(S[6]N[6]OO)	C[3x6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(C[6]C[6]HH)2	S[6](N[6,6]C[3x6]C[6])(N[6]C[6]H)(O)2	N[6,6](C[3x6]N[6,6]C[6]2)(C[6]C[6]HH)(S[6]N[6]OO){1|C<3>,3|C<4>,7|H<1>}	C[3x6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(C[6]C[6]HH)2{1|N<3>,2|C<4>,3|O<1>,8|H<1>}	S[6](N[6,6]C[3x6]C[6])(N[6]C[6]H)(O)2{1|N<3>,1|O<1>,2|H<1>,3|C<4>}	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	117.9210	0.000	1	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:3:	3:3:4:1:	3:3:1:1:	C[6,6]-4:S[6]-4:C[6]-3:	N[6,6]-3:N[6,6]-3:C[6]-4:H-1:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	N[6,6](C[6,6]N[6,6]C[6]H)(S[6]C[6,6a]OO)(C[6]C[6a]C[6])	C[6,6](N[6,6]C[6,6,6a]C[6])(N[6,6]C[6]S[6])(C[6]C[6]HH)(H)	S[6](C[6,6a]C[6,6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	N[6,6](C[6,6]N[6,6]C[6]H)(S[6]C[6,6a]OO)(C[6]C[6a]C[6]){2|C<4>,3|H<1>,4|C<3>}	C[6,6](N[6,6]C[6,6,6a]C[6])(N[6,6]C[6]S[6])(C[6]C[6]HH)(H){1|C<4>,2|H<1>,2|O<1>,6|C<3>}	S[6](C[6,6a]C[6,6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	115.0180	0.000	1	115.0180	0.000	1	115.0180	0.000	1	115.0180	0.000	1	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:3:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:N[6,6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO)	C[6,6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO){1|S<4>,2|C<4>,2|H<1>}	C[6,6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(H)2{1|C<4>,1|N<3>,2|O<1>,6|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	110.1780	0.000	1	110.2665	0.016	2	110.4563	0.116	3	110.4563	0.116	3	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:3:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:N[6,6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO)	C[6,6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO){2|H<1>,3|C<4>}	C[6,6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(H)2{1|C<4>,1|N<3>,2|O<1>,6|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	110.3550	0.000	1	110.2665	0.016	2	110.4563	0.116	3	110.4563	0.116	3	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:3:1:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:N[6,6]-3:H-1:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]N[6,6]HH)(C[6]O[6]HH)(S[6]C[6]OO)	C[6,6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(H)2	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	N[6,6](C[6,6]N[6,6]HH)(C[6]O[6]HH)(S[6]C[6]OO){2|C<4>,2|H<1>}	C[6,6](N[6,6]C[6]S[6])(N[6,6]C[6]2)(H)2{1|C<4>,1|O<2>,2|O<1>,6|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{1|N<3>,1|O<2>,6|H<1>}	110.8360	0.000	1	110.8360	0.000	1	110.4563	0.116	3	110.4563	0.116	3	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:3:3:1:	3:2:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	C[6,6a]-3:C[6,6a]-3:N[6,6]-3:H-1:	N[6,6]-3:O[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO)	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]S[6])(H)	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO){4|C<3>}	C[6,6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]S[6])(H){2|O<1>,2|O<2>,3|H<1>,5|C<3>}	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|O<2>,3|C<3>,3|H<1>}	112.1250	0.000	1	112.1250	0.000	1	112.1250	0.000	1	112.1250	0.000	1	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:3:3:1:	3:4:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	C[6,6a]-3:N[6,6]-3:N[6,6]-3:H-1:	N[6,6]-3:C[6]-4:O-1:O-1:	N[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(S[6]C[6]OO)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(N[6,6]C[6]S[6])(H)	S[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)2	N[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(S[6]C[6]OO){2|C<4>,3|C<3>,3|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(N[6,6]C[6]S[6])(H){2|O<1>,3|C<3>,3|C<4>,6|H<1>}	S[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	112.5180	0.000	1	112.5180	0.000	1	112.5180	0.000	1	112.5180	0.000	1	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:3:4:1:	3:2:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	C[6,6a]-3:N[6,6]-3:C[6]-4:H-1:	N[6,6]-3:O[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]2H)(S[6]O[6]OO)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]S[6])(C[6]C[6]HH)(H)	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]2H)(S[6]O[6]OO){2|C<4>,3|C<3>,5|H<1>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]S[6])(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>,3|O<1>}	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{2|C<3>,2|H<1>,3|C<4>}	111.6590	0.000	1	111.6590	0.000	1	111.6590	0.000	1	111.6590	0.000	1	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:4:4:1:	3:2:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:C[6]-4:H-1:	N[6,6]-3:N[6]-2:O-1:O-1:	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO)	C[6,6](N[6,6]C[6]S[6])(C[6]C[6]HH)(C[6]O[6]HH)(H)	S[6](N[6,6]C[6,6]C[6])(N[6]C[6])(O)2	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,1|O<2>,6|H<1>}	C[6,6](N[6,6]C[6]S[6])(C[6]C[6]HH)(C[6]O[6]HH)(H){1|N<2>,2|C<4>,2|O<1>,3|H<1>}	S[6](N[6,6]C[6,6]C[6])(N[6]C[6])(O)2{4|C<4>,4|H<1>}	112.8115	0.870	2	112.8115	0.758	2	112.8115	0.758	2	112.8115	0.758	2	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6,6]	C[6,6]	S[6]	4:4:4:	3:4:4:1:	3:3:1:1:	C[6,6]-4:C[6]-4:S[6]-4:	N[6,6]-3:C[6]-4:C[6]-4:H-1:	N[6,6]-3:N[6]-3:O-1:O-1:	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO)	C[6,6](N[6,6]C[6]S[6])(C[6]C[6]HH)2(H)	S[6](N[6,6]C[6,6]C[6])(N[6]C[6]H)(O)2	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(S[6]N[6]OO){2|C<4>,7|H<1>}	C[6,6](N[6,6]C[6]S[6])(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,5|H<1>}	S[6](N[6,6]C[6,6]C[6])(N[6]C[6]H)(O)2{1|C<3>,3|C<4>,4|H<1>}	115.5310	0.000	1	115.5310	0.000	1	115.5310	0.000	1	115.5310	0.000	1	112.3843	3.328	10	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6,6]	S[6]	4:4:1:	3:3:3:1:	3:3:1:1:	C[6,6]-4:S[6]-4:H-1:	C[6,6a]-3:N[6,6]-3:N[6]-3:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](C[6,6]C[6,6a]N[6,6]H)(S[6]C[6,6a]OO)(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(N[6]S[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]H)(O)2	N[6](C[6,6]C[6,6a]N[6,6]H)(S[6]C[6,6a]OO)(H){1|C<4>,4|C<3>}	C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6a]C[6])(N[6]S[6]H)(H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]H)(O)2{1|N<3>,2|H<1>,3|C<3>}	110.9440	0.000	1	110.9440	0.000	1	110.9440	0.000	1	110.9440	0.000	1	112.3195	5.432	4	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6,6]	S[6]	4:4:4:	4:4:3:1:	3:3:1:1:	C[6,6]-4:S[6]-4:C-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6,6]C[6,6]C[6]H)(S[6]N[6]OO)(CC[6a]HH)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]S[6]C)(H)	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2	N[6](C[6,6]C[6,6]C[6]H)(S[6]N[6]OO)(CC[6a]HH){3|C<4>,4|H<1>}	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]S[6]C)(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,5|H<1>}	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2{1|C<3>,2|C<4>,2|H<1>}	112.7780	2.624	3	112.7780	6.887	3	112.7780	6.887	3	112.7780	6.887	3	112.3195	5.432	4	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	3:4:4:	3:3:4:3:	3:2:1:1:	C[6a]-3:C[6]-4:S[6]-4:	N[6]-3:N[6]-3:C-4:C-3:	N[6]-3:N[6]-2:O-1:O-1:	N[6](C[6a]C[6a]2)(C[6]N[6]CC)(S[6]N[6]OO)	C[6](N[6]C[6a]S[6])(N[6]C[6]H)(CH3)(COO)	S[6](N[6]C[6a]C[6])(N[6]C[6])(O)2	N[6](C[6a]C[6a]2)(C[6]N[6]CC)(S[6]N[6]OO){3|C<3>,3|H<1>}	C[6](N[6]C[6a]S[6])(N[6]C[6]H)(CH3)(COO){1|N<2>,1|N<3>,2|C<3>,2|O<1>}	S[6](N[6]C[6a]C[6])(N[6]C[6])(O)2{1|C<4>,2|N<3>,3|C<3>}	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	2:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	N[6]-2:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H)	C[6](N[6]C[6,6a])(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){2|C<3>}	C[6](N[6]C[6,6a])(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|N<2>,2|C<3>,3|H<1>}	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:1:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H)	C[6](C[6]C[6]C)(N[6]S[6]H)(H)2	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H){1|C<3>,2|C<4>}	C[6](C[6]C[6]C)(N[6]S[6]H)(H)2{1|N<3>,2|H<1>,2|O<1>}	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,4|H<1>}	114.2010	0.000	1	114.2010	0.000	1	114.2010	0.000	1	113.4502	2.371	26	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	C[6](C[6]C[6,6a]N)(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	114.7982	1.126	10	114.7982	1.269	10	114.7700	1.151	11	113.4502	2.371	26	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	114.4880	0.000	1	114.4880	0.000	1	114.7700	1.151	11	113.4502	2.371	26	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H)	C[6](N[6]C[6,6a]C)(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,1|N<2>}	C[6](N[6]C[6,6a]C)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]H)(O)2{1|N<3>,2|C<3>,2|H<1>}	113.3795	0.701	2	113.3795	0.491	2	112.3596	0.877	14	113.4502	2.371	26	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H)	C[6](N[6]C[6,6a]H)(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|N<3>,2|C<3>,3|H<1>}	112.1896	0.878	12	112.1896	0.771	12	112.3596	0.877	14	113.4502	2.371	26	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:2:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:N[6]-3:C-2:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CC)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CC)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<2>,1|H<1>,2|C<3>}	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	112.7910	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[5a]-3:N[6]-3:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[5a]H)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[6]S[6]H)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[5a]H)(S[6]O[6]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[6]S[6]H)(H){1|N<3>,1|O<2>,2|H<1>,2|O<1>,4|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	112.6200	0.000	1	112.6200	0.000	1	112.6200	0.000	1	113.9886	1.140	7	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[6]S[6]H)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[6]S[6]H)(H){1|H<1>,2|O<1>,2|O<2>,5|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	112.7230	0.000	1	112.7230	0.000	1	113.6650	1.775	2	113.9886	1.140	7	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(H){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	114.6070	0.000	1	114.6070	0.000	1	113.6650	1.775	2	113.9886	1.140	7	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCH)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	114.4925	0.810	4	114.4925	0.656	4	114.4925	0.656	4	113.9886	1.140	7	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]H)(S[6]N[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(H)	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[6a]H)(S[6]N[6]OO)(H){1|H<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(H){1|N<3>,1|O<2>,2|H<1>,2|O<1>,4|C<3>}	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	113.6083	2.654	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	N[6]-3:C[6a]-3:N[6]-3:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]N[6]H)(S[6]C[6,6a]OO)(H)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]S[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6a]N[6]H)(S[6]C[6,6a]OO)(H){1|H<1>,4|C<3>}	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]S[6]H)(H){1|H<1>,1|O<2>,3|C<3>,3|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|N<3>,2|H<1>,3|C<3>}	112.6765	0.312	2	112.6765	0.097	2	112.6765	0.097	2	113.6083	2.654	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:3:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	116.2520	0.000	1	116.2520	0.000	1	116.2520	0.000	1	116.2520	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:3:4:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-4:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(CCHH)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(CCHH){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,3|C<3>}	116.2100	0.000	1	116.2100	0.000	1	116.2100	0.000	1	116.2100	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:4:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCHH)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	119.0410	0.000	1	119.0410	0.000	1	117.8240	2.962	2	117.8240	2.962	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:4:1:	2:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CHHO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CHHO)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	116.6070	0.000	1	116.6070	0.000	1	117.8240	2.962	2	117.8240	2.962	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:4:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	N[6]-3:N[6]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H)	C[6](N[6]C[6,6a]H)(N[6]S[6]H)(CC[6a]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(N[6]S[6]H)(CC[6a]HH)(H){2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	113.1330	0.000	1	113.1330	0.000	1	112.4905	0.826	2	112.4905	0.826	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:3:4:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	N[6]-3:N[6]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H)	C[6](N[6]C[6,6a]H)(N[6]S[6]H)(CCl2H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(N[6]S[6]H)(CCl2H)(H){2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	111.8480	0.000	1	111.8480	0.000	1	112.4905	0.826	2	112.4905	0.826	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	3:4:3:1:	3:2:1:1:	C[6]-4:S[6]-4:H-1:	C[6a]-3:C[6]-4:N[6]-3:H-1:	N[6]-3:O[6]-2:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]H)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]H)(H){1|O<2>,2|C<3>,2|O<1>,4|H<1>}	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	113.9610	0.000	1	113.9610	0.000	1	113.9610	0.000	1	113.9610	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:1:1:	3:2:1:1:	C[6]-4:S[6]-4:H-1:	C[5,6,6]-4:N[6]-3:H-1:H-1:	N[6]-3:O[6]-2:O-1:O-1:	N[6](C[6]C[5,6,6]HH)(S[6]O[6]OO)(H)	C[6](C[5,6,6]C[3x5,6]C[5,6,6]C[6])(N[6]S[6]H)(H)2	S[6](N[6]C[6]H)(O[6]C[6])(O)2	N[6](C[6]C[5,6,6]HH)(S[6]O[6]OO)(H){3|C<4>}	C[6](C[5,6,6]C[3x5,6]C[5,6,6]C[6])(N[6]S[6]H)(H)2{2|O<1>,2|O<2>,3|H<1>,4|C<4>}	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<4>,4|H<1>}	115.8150	0.000	1	115.8150	0.000	1	115.8150	0.000	1	115.8150	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	C[6](C[6]C[6,6a]CH)(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[6,6a]CH)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|C<4>,2|C<3>,3|H<1>}	112.5900	0.000	1	112.5900	0.000	1	113.8300	2.492	3	113.8300	2.492	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	C[6](C[6]C[6,6a]HN)(N[6]S[6]H)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|H<1>,1|N<4>,2|C<3>}	C[6](C[6]C[6,6a]HN)(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|C<4>,2|C<3>,3|H<1>}	114.4500	1.636	2	114.4500	2.677	2	113.8300	2.492	3	113.8300	2.492	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:2:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:N[6]-3:C-3:H-1:	N[6]-3:O[6]-2:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H)	C[6](C[6]C[6]HH)(N[6]S[6]H)(CCH)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H){1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]S[6]H)(CCH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,2|C<4>,2|H<1>}	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	113.0920	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6]-4:N[6]-3:C-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCH)(H)	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCH)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2{1|C<3>,2|C<4>,2|H<1>}	116.5640	0.000	1	116.5640	0.000	1	114.5553	4.887	3	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6,6]-4:N[6]-3:C-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H)	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2{1|C<3>,2|C<4>,2|H<1>}	113.5510	1.929	2	113.5510	3.721	2	114.5553	4.887	3	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H)	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]S[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H){2|H<1>,4|C<3>}	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]S[6]H)(H){2|H<1>,2|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|C<4>,2|H<1>,3|C<3>}	117.0720	0.000	1	117.0720	0.000	1	114.6875	11.372	2	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H)	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(N[6]S[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H){1|H<1>,1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(N[6]S[6]H)(H){2|H<1>,2|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|C<4>,2|H<1>,3|C<3>}	112.3030	0.000	1	112.3030	0.000	1	114.6875	11.372	2	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:C[6a]-3:N[6]-3:H-1:	N[6,6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]N[6,6]OO)(H)	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(N[6]S[6]H)(H)	S[6](N[6,6]C[6,6]C[6])(N[6]C[6]H)(O)2	N[6](C[6]C[6a]C[6]H)(S[6]N[6,6]OO)(H){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(C[6a]C[6a]2)(N[6]S[6]H)(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>,3|H<1>}	S[6](N[6,6]C[6,6]C[6])(N[6]C[6]H)(O)2{1|C<3>,3|C<4>,4|H<1>}	112.5190	0.000	1	112.5190	0.000	1	112.5190	0.000	1	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:N[6]-3:C-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H)	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H){1|N<3>,2|H<1>,2|O<1>}	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	114.9510	0.000	1	114.9510	0.000	1	114.4680	0.467	2	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:N[6]-3:C-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H){2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H){1|N<3>,2|H<1>,2|O<1>}	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	113.9850	0.000	1	113.9850	0.000	1	114.4680	0.467	2	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:3:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:C-3:H-1:	N[5,6]-3:N[6]-3:O-1:O-1:	N[6](S[6]N[5,6]OO)(C[6]C[6]CH)(H)	C[6](C[6]C[5,6]HH)(N[6]S[6]H)(CCH)(H)	S[6](N[5,6]C[5,6]C[5])(N[6]C[6]H)(O)2	N[6](S[6]N[5,6]OO)(C[6]C[6]CH)(H){2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(N[6]S[6]H)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	S[6](N[5,6]C[5,6]C[5])(N[6]C[6]H)(O)2{1|C<3>,3|C<4>,4|H<1>}	113.4950	0.000	1	113.4950	0.000	1	113.4950	0.000	1	114.2212	3.241	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:4:1:	3:2:1:1:	C[6]-4:S[6]-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:O[6]-2:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H)	C[6](C[6]C[6]HO)(N[6]S[6]H)(CHHO)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H){1|C<4>,1|H<1>,1|O<2>}	C[6](C[6]C[6]HO)(N[6]S[6]H)(CHHO)(H){1|O<2>,2|H<1>,2|O<1>}	S[6](N[6]C[6]H)(O[6]C[6])(O)2{2|C<4>,3|H<1>}	114.3355	0.347	2	114.3355	0.121	2	114.3355	0.121	2	114.3355	0.121	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:3:4:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(H)	C[6](C[6]C[6,6a]C[6a]H)(N[6]S[6]H)(CCHH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(H){1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(N[6]S[6]H)(CCHH)(H){2|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{2|C<3>,2|C<4>,2|H<1>}	115.4630	0.000	1	115.4630	0.000	1	115.4630	0.000	1	115.4630	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:1:	4:4:3:1:	3:3:1:1:	S[6]-4:C[6]-4:H-1:	C[6]-4:C[6]-4:N[6]-3:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]2H)(H)	C[6](C[6]C[6,6a]HH)(C[6]C[6]2H)(N[6]S[6]H)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]2H)(H){2|C<3>,2|C<4>,3|H<1>}	C[6](C[6]C[6,6a]HH)(C[6]C[6]2H)(N[6]S[6]H)(H){2|C<3>,2|C<4>,2|O<1>,4|H<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{2|C<3>,2|C<4>,2|H<1>}	115.2030	0.843	2	115.2030	0.710	2	115.2030	0.710	2	115.2030	0.710	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH)	C[6](C[6]C[6]C)(N[6]S[6]C)(H)2	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	C[6](C[6]C[6]C)(N[6]S[6]C)(H)2{1|N<3>,2|H<1>,2|O<1>}	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,4|H<1>}	109.7390	0.000	1	109.7390	0.000	1	109.7390	0.000	1	111.0648	0.578	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH)	C[6](C[6]C[6,6a]N)(N[6]S[6]C)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH){1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	111.1695	0.725	2	111.1695	0.525	2	111.3749	0.246	7	111.0648	0.578	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6,6a]C)(N[6]S[6]C)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH){3|C<3>}	C[6](C[6]C[6,6a]C)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	111.4483	0.527	4	111.4483	0.278	4	111.3749	0.246	7	111.0648	0.578	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	C[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3)	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	111.4920	0.000	1	111.4920	0.000	1	111.3749	0.246	7	111.0648	0.578	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(CC[6a]HH)	C[6](N[6]C[6,6a]C)(N[6]S[6]C)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(CC[6a]HH){1|C<4>,2|C<3>}	C[6](N[6]C[6,6a]C)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|N<3>,2|C<3>,3|H<1>}	110.2200	0.000	1	110.2200	0.000	1	110.2200	0.000	1	111.0648	0.578	9	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:2:1:	2:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6,6a]-3:N[6]-3:O-2:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]C)(OC)(H)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]C)(OC)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	109.8310	0.021	2	109.8310	0.000	2	111.7060	10.547	3	111.7060	10.547	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:2:1:	2:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6,6a]-3:N[6]-3:O-2:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]C)(OC)(H)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]C)(OC)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	115.4560	0.000	1	115.4560	0.000	1	111.7060	10.547	3	111.7060	10.547	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:3:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	N[6]-3:N[6]-3:C-3:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3)	C[6](N[6]C[6,6a]S)(N[6]S[6]C)(CC[6a]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|S<4>,2|C<3>}	C[6](N[6]C[6,6a]S)(N[6]S[6]C)(CC[6a]C)(H){2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|N<3>,2|H<1>,3|C<3>}	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:4:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	N[6]-3:N[6]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3)	C[6](N[6]C[6,6a]H)(N[6]S[6]C)(CClHH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(N[6]S[6]C)(CClHH)(H){2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	108.9680	0.000	1	108.9680	0.000	1	108.8330	0.036	2	108.8330	0.036	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:3:4:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	N[6]-3:N[6]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3)	C[6](N[6]C[6,6a]H)(N[6]S[6]C)(CHHS)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|H<1>,2|C<3>}	C[6](N[6]C[6,6a]H)(N[6]S[6]C)(CHHS)(H){2|C<3>,2|O<1>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	108.6980	0.000	1	108.6980	0.000	1	108.8330	0.036	2	108.8330	0.036	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:4:3:1:	2:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6,6a]-3:C[5]-4:N[6]-3:H-1:	O[6]-2:N[6]-3:O-1:O-1:	N[6](C[6]C[6,6a]C[5]H)(S[6]O[6]OO)(CH3)	C[6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]C[5]F)(N[6]S[6]C)(H)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	N[6](C[6]C[6,6a]C[5]H)(S[6]O[6]OO)(CH3){1|F<1>,4|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]C[5]F)(N[6]S[6]C)(H){1|H<1>,1|N<3>,1|O<2>,3|O<1>,4|C<3>}	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,2|C<3>}	114.8760	0.000	1	114.8760	0.000	1	114.8760	0.000	1	114.8760	0.000	1	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]C)(H)	S[6](N[6]C[6]C)2(O)2	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]C)(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>,3|H<1>}	S[6](N[6]C[6]C)2(O)2{1|C<3>,2|C<4>,2|H<1>}	111.8930	0.000	1	112.6203	3.044	3	112.6203	3.044	3	112.6203	3.044	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	3:4:3:1:	3:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6a]-3:C[6]-4:N[6]-3:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]C)(H)	S[6](N[6]C[6]C)2(O)2	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]S[6]C)(H){1|N<3>,2|O<1>,3|C<3>,3|H<1>}	S[6](N[6]C[6]C)2(O)2{1|C<4>,2|C<3>,2|H<1>}	112.9840	2.301	2	112.6203	3.044	3	112.6203	3.044	3	112.6203	3.044	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH)	C[6](C[6]C[6]CH)(N[6]S[6]C)(H)2	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){2|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(N[6]S[6]C)(H)2{1|C<3>,1|H<1>,1|N<3>,2|O<1>}	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	109.3720	0.000	1	109.3720	0.000	1	111.1265	6.157	2	111.0630	3.090	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH)	C[6](C[6]C[6]HH)(N[6]S[6]C)(H)2	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(N[6]S[6]C)(H)2{1|C<3>,1|H<1>,1|N<3>,2|O<1>}	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	112.8810	0.000	1	112.8810	0.000	1	111.1265	6.157	2	111.0630	3.090	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:1:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	C[6]-4:N[6]-3:H-1:H-1:	C[5a,6]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CCHH)	C[6](C[6]C[5a,6]HN)(N[6]S[6]C)(H)2	S[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(O)2	N[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CCHH){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[6](C[6]C[5a,6]HN)(N[6]S[6]C)(H)2{2|C<3>,2|O<1>}	S[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(O)2{1|C<4>,2|C<3>,2|H<1>}	110.9360	0.000	1	110.9360	0.000	1	110.9360	0.000	1	111.0630	3.090	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:1:1:	4:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:O-1:	N[6](C[6]C[6]HH)(S[6]C[6]OO)(CCHH)	C[6](C[6]C[6]HS)(N[6]S[6]C)(H)2	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2	N[6](C[6]C[6]HH)(S[6]C[6]OO)(CCHH){1|C<4>,1|S<4>,3|H<1>}	C[6](C[6]C[6]HS)(N[6]S[6]C)(H)2{1|C<4>,2|H<1>,2|O<1>}	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2{1|C<4>,4|H<1>}	113.9140	0.000	1	113.9140	0.000	1	113.9140	0.000	1	112.5567	1.382	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:1:1:	4:3:1:1:	S[6]-4:C[6]-4:C-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6]OO)(C[6]C[6]HH)(CC[6a]HH)	C[6](C[6]C[6,6]HH)(N[6]S[6]C)(H)2	S[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]C)(O)2	N[6](S[6]C[6,6]OO)(C[6]C[6]HH)(CC[6a]HH){1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6,6]HH)(N[6]S[6]C)(H)2{1|H<1>,2|C<4>,2|O<1>}	S[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]C)(O)2{1|C<3>,2|C<4>,4|H<1>}	111.8780	0.021	2	111.8780	0.000	2	111.8780	0.000	2	112.5567	1.382	3	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:S[6]-4:C-4:	C[6]-4:N[6]-3:C-4:H-1:	N[6]-3:N[6]-3:O-1:O-1:	N[6](C[6]C[6]CH)(S[6]N[6]OO)(CH3)	C[6](C[6]C[6]HH)(N[6]S[6]C)(CH3)(H)	S[6](N[6]C[6]C)2(O)2	N[6](C[6]C[6]CH)(S[6]N[6]OO)(CH3){2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]S[6]C)(CH3)(H){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	S[6](N[6]C[6]C)2(O)2{1|C<3>,2|C<4>,2|H<1>}	111.2530	0.000	1	111.2530	0.000	1	111.2530	0.000	1	111.9955	1.103	2	113.1830	4.177	92	112.8417	4.641	121
856	466	961	6:SP3_SP3_SP3	N[6]	C[6]	S[6]	4:4:4:	4:3:4:1:	3:3:1:1:	S[6]-4:C[6]-4:C-4:	C[6]-4:N[6]-3:C-4:H-1:	C[6,6a]-3:N[6]-3:O-1:O-1:	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(CH3)	C[6](C[6]C[6,6a]C[6a]O)(N[6]S[6]C)(CH3)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(CH3){1|O<2>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]O)(N[6]S[6]C)(CH3)(H){2|O<1>,4|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{2|C<3>,2|C<4>,2|H<1>}	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	111.9955	1.103	2	113.1830	4.177	92	112.8417	4.641	121
856	466	980	0:SP3_SP3_SP3	N[6]	C[6]	N[4]	4:4:4:	3:4:1:1:	4:4:4:3:	N[4]-4:C[6]-4:C[6]-4:	N[6]-3:C[6]-4:H-1:H-1:	C[6,6]-4:Ga[4]-4:Ga[4]-4:N[6]-3:	N[6](N[4]C[6,6]Ga[4]2)(C[6]C[6]HH)2	C[6](N[6]C[6]N[4])(C[6]C[6]HH)(H)2	N[4](C[6,6]C[3x6]2H)(Ga[4]N[4]CC)2(N[6]C[6]2)	N[6](N[4]C[6,6]Ga[4]2)(C[6]C[6]HH)2{1|N<4>,5|H<1>,7|C<4>}	C[6](N[6]C[6]N[4])(C[6]C[6]HH)(H)2{2|Ga<4>,2|C<4>,4|H<1>}	N[4](C[6,6]C[3x6]2H)(Ga[4]N[4]CC)2(N[6]C[6]2){1|N<3>,6|H<1>,7|C<4>}	113.3059	0.452	8	113.3059	0.204	8	113.3059	0.204	8	113.3059	0.204	8	113.3059	0.204	8	113.3059	0.204	8
856	466	983	0:SP2_SP1_SP3	N[6]	C[6,6]	C	4:4:2:	4:4:3:1:	3:1:	C[6,6]-4:C[6]-4:C-2:	C[5x6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:N-1:	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CN)	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6]C[6,6a]HH)(N[6]C[6]C)(H)	C(N[6]C[6,6]C[6])(N)	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CN){2|C<3>,2|C<4>,4|H<1>}	C[6,6](C[5x6]C[5,4x6]C[6,6]2)(C[6]C[6,6a]HH)(N[6]C[6]C)(H){3|C<3>,3|C<4>,5|H<1>}	C(N[6]C[6,6]C[6])(N)	121.4430	0.000	1	121.4430	0.000	1	121.4430	0.000	1	121.4430	0.000	1	121.4430	0.000	1	119.5774	1.611	13
856	466	983	0:SP2_SP1_SP3	N[6]	C[6]	C	3:4:2:	4:3:1:1:	3:1:	C[6]-3:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-1:	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CN)	C[6](C[6]C[5a,6]CH)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(N)	N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CN){1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5a,6]CH)(N[6]C[6]C)(H)2{1|C<3>,1|N<3>,1|O<1>}	C(N[6]C[6]2)(N)	117.4060	0.000	1	117.4060	0.000	1	117.4060	0.000	1	117.4060	0.000	1	119.4219	1.415	12	119.5774	1.611	13
856	466	983	0:SP2_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:1:1:	3:1:	C[6,6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-1:	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CN)	C[6](C[6]C[5,4x6]HH)(N[6]C[6,6]C)(H)2	C(N[6]C[6,6]C[6])(N)	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CN){2|C<3>,2|C<4>,4|H<1>}	C[6](C[6]C[5,4x6]HH)(N[6]C[6,6]C)(H)2{1|C<3>,1|H<1>,3|C<4>}	C(N[6]C[6,6]C[6])(N)	119.8280	0.000	1	119.8280	0.000	1	119.8280	0.000	1	119.8280	0.000	1	119.4219	1.415	12	119.5774	1.611	13
856	466	983	0:SP2_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:1:1:	3:2:	C[6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-2:	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(NCu)	N[6](C[6]C[6]HH)2(CN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(N[6]C[6]2)(NCu)	119.5905	0.415	2	119.5905	0.172	2	120.0138	0.488	6	120.0138	0.488	6	119.4219	1.415	12	119.5774	1.611	13
856	466	983	0:SP2_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:1:1:	3:2:	C[6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-2:	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(NPt)	N[6](C[6]C[6]HH)2(CN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(N[6]C[6]2)(NPt)	120.2255	0.760	4	120.2255	0.577	4	120.0138	0.488	6	120.0138	0.488	6	119.4219	1.415	12	119.5774	1.611	13
856	466	983	0:SP2_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:4:4:	3:3:	C[6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:C-4:C-4:	N[6]-3:C-3:	N[6](C[6]C[6]CC)2(CC)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)2	C(N[6]C[6]2)(CBC)	N[6](C[6]C[6]CC)2(CC){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)2{2|H<1>,3|C<4>}	C(N[6]C[6]2)(CBC)	118.9365	1.396	4	118.9365	1.948	4	118.9365	1.948	4	118.9365	1.948	4	119.4219	1.415	12	119.5774	1.611	13
856	466	983	0:SP3_SP1_SP3	N[6]	C[6]	C	4:4:2:	3:3:1:1:	3:1:	C[6]-4:C[6]-4:C-2:	C[6]-3:N[6]-3:H-1:H-1:	N[6]-3:N-1:	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(N)	N[6](C[6]C[6]HH)2(CN){3|C<3>}	C[6](C[6]C[6]C)(N[6]C[6]C)(H)2{1|C<3>,1|O<1>,2|H<1>}	C(N[6]C[6]2)(N)	115.9760	0.625	2	115.9760	0.391	2	115.9760	0.391	2	115.9760	0.391	2	117.7678	2.642	26	117.7678	2.642	26
856	466	983	0:SP3_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:1:1:	3:1:	C[6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-1:	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(N)	N[6](C[6]C[6]HH)2(CN){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	C(N[6]C[6]2)(N)	117.7670	0.738	2	117.7670	0.545	2	117.7670	0.545	2	117.7670	0.545	2	117.7678	2.642	26	117.7678	2.642	26
856	466	983	0:SP3_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:1:1:	3:2:	C[6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-2:	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(NCu)	N[6](C[6]C[6]HH)2(CN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>}	C(N[6]C[6]2)(NCu)	117.7212	0.629	6	117.7212	0.395	6	117.9307	2.767	22	117.9307	2.767	22	117.7678	2.642	26	117.7678	2.642	26
856	466	983	0:SP3_SP1_SP3	N[6]	C[6]	C	4:4:2:	4:3:1:1:	3:2:	C[6]-4:C[6]-4:C-2:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-2:	N[6](C[6]C[6]HH)2(CN)	C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2	C(N[6]C[6]2)(NCu)	N[6](C[6]C[6]HH)2(CN){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>}	C(N[6]C[6]2)(NCu)	118.0093	1.928	16	118.0093	3.718	16	117.9307	2.767	22	117.9307	2.767	22	117.7678	2.642	26	117.7678	2.642	26
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	3:4:4:	3:3:3:3:	3:2:2:1:	C[6,6a]-3:C[6]-4:P-4:	N[6]-3:C[6a]-3:C[6a]-3:C[6]-3:	N[6]-3:O-2:O-2:O-1:	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(PO3)	C[6](N[6]C[6,6a]P)(C[6a]C[6a]2)2(C[6]C[6]H)	P(N[6]C[6,6a]C[6])(OC)2(O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]2C[6])(PO3){2|H<1>,7|C<3>}	C[6](N[6]C[6,6a]P)(C[6a]C[6a]2)2(C[6]C[6]H){4|H<1>,7|C<3>}	P(N[6]C[6,6a]C[6])(OC)2(O)	126.8325	1.051	2	126.8325	1.106	2	126.8325	1.106	2	126.8325	1.106	2	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:O-2:O-1:	N[6](C[6]C[6]HH)2(PNOO)	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	N[6](C[6]C[6]HH)2(PNOO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2{1|C<4>,1|P<4>,2|H<1>}	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	122.4925	0.846	8	122.4925	0.716	8	122.4925	0.716	8	122.4925	0.716	8	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:3:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-2:N-3:	N[6](C[6]C[6]HH)2(PN[6]NN)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NC[3])(NCH)	N[6](C[6]C[6]HH)2(PN[6]NN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(N[6]C[6]2)2(NC[3])(NCH)	123.0715	2.214	2	123.0715	4.902	2	123.0715	4.902	2	123.0715	4.902	2	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N[6](C[6]C[6]HH)2(PN[6]NO)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NCH)(O)	N[6](C[6]C[6]HH)2(PN[6]NO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)2(NCH)(O)	123.3167	2.358	6	123.3167	5.561	6	123.3706	12.089	14	123.3706	12.089	14	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N[6](C[6]C[6]HH)2(PN[6]NO)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(PN[6]NO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)2(NC[6a]H)(O)	123.4111	4.298	8	123.4111	18.475	8	123.3706	12.089	14	123.3706	12.089	14	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:3:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-3:	N[6](C[6]C[6]HH)2(PC[6a]2C)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)2(N[6]C[6]2)(CGaP)	N[6](C[6]C[6]HH)2(PC[6a]2C){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(N[6]C[6]2)(CGaP)	122.2915	2.512	2	122.2915	6.312	2	122.2915	6.312	2	122.5927	6.543	4	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP2_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:3:	P-4:C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:N[6]-3:C-3:	N[6](PC[6a]N[6]C)(C[6]C[6]HH)2	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)(N[6]C[6]2)2(CC[4]H)	N[6](PC[6a]N[6]C)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(N[6]C[6]2)2(CC[4]H)	122.8940	3.599	2	122.8940	12.954	2	122.8940	12.954	2	122.5927	6.543	4	123.2436	7.588	30	123.2436	7.588	30
856	466	992	0:SP3_SP3_SP3	N[6]	C[6,6]	P	4:4:4:	4:4:3:1:	3:3:3:1:	C[6,6]-4:C[6]-4:P-4:	C[6,6]-4:C[6]-4:N[6]-3:H-1:	N[6]-3:N-3:N-3:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(PNNO)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]HH)(N[6]C[6]P)(H)	P(N[6]C[6,6]C[6])(NCC)2(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(PNNO){2|C<4>,2|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]HH)(N[6]C[6]P)(H){1|O<2>,3|C<3>,4|H<1>}	P(N[6]C[6,6]C[6])(NCC)2(O)	125.8520	0.000	1	125.8520	0.000	1	125.8520	0.000	1	125.8520	0.000	1	125.8520	0.000	1	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	3:3:1:1:	3:3:3:1:	C[6,6]-4:C[6]-4:P-4:	C[6,6a]-3:N[6]-3:H-1:H-1:	N[6]-3:N-3:N-3:O-1:	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(PNNO)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]P)(H)2	P(N[6]C[6,6]C[6])(NCC)2(O)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(PNNO){2|C<4>,2|H<1>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]P)(H)2{2|C<3>,2|C<4>,2|H<1>}	P(N[6]C[6,6]C[6])(NCC)2(O)	123.7000	0.000	1	123.7000	0.000	1	123.7000	0.000	1	123.7000	0.000	1	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	3:3:1:1:	3:4:4:2:	C[6]-4:C[6]-4:P-4:	N[6]-3:N[6]-3:H-1:H-1:	N[6]-3:C-4:C-4:N-2:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(PCCN)	C[6](N[6]C[6a]C[6])(N[6]C[6]P)(H)2	P(N[6]C[6]2)(CC3)2(NN)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(PCCN){1|C<3>,1|C<4>,2|H<1>}	C[6](N[6]C[6a]C[6])(N[6]C[6]P)(H)2{1|C<4>,2|C<3>,4|H<1>}	P(N[6]C[6]2)(CC3)2(NN)	120.9870	0.000	1	120.9870	0.000	1	120.9870	0.000	1	120.9870	0.000	1	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:2:2:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:O-2:O-2:O-1:	N[6](C[6]C[6]HH)2(PO3)	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(OC[6a])2(O)	N[6](C[6]C[6]HH)2(PO3){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2{1|C<4>,1|P<4>,2|H<1>}	P(N[6]C[6]2)(OC[6a])2(O)	119.5670	0.940	2	119.5670	0.884	2	120.6072	2.056	4	120.2542	2.488	6	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:2:2:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:O-2:O-2:O-1:	N[6](C[6]C[6]HH)2(PO3)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(OC[6a])2(O)	N[6](C[6]C[6]HH)2(PO3){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)(OC[6a])2(O)	121.6475	0.978	2	121.6475	0.956	2	120.6072	2.056	4	120.2542	2.488	6	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:2:2:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:O-2:O-2:S-1:	N[6](C[6]C[6]HH)2(POOS)	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(OC)2(S)	N[6](C[6]C[6]HH)2(POOS){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2{1|C<4>,1|P<4>,2|H<1>}	P(N[6]C[6]2)(OC)2(S)	119.5480	2.185	2	119.5480	4.774	2	119.5480	4.774	2	120.2542	2.488	6	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:S-1:S-1:	N[6](C[6]C[6]HH)2(PC[6a]SS)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)(N[6]C[6]2)(S)2	N[6](C[6]C[6]HH)2(PC[6a]SS){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(C[6a]C[6a]2)(N[6]C[6]2)(S)2	115.7215	3.320	2	115.7215	11.022	2	115.7215	11.022	2	116.8853	6.959	14	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:Se-1:Se-1:	N[6](C[6]C[6]HH)2(PC[6a]Se2)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)(N[6]C[6]2)(Se)2	N[6](C[6]C[6]HH)2(PC[6a]Se2){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(C[6a]C[6a]2)(N[6]C[6]2)(Se)2	115.7561	0.985	8	115.7561	0.969	8	115.7561	0.969	8	116.8853	6.959	14	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:S-1:S-1:	N[6](C[6]C[6]HH)2(PN[6]SS)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(S)2	N[6](C[6]C[6]HH)2(PN[6]SS){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)2(S)2	119.7255	3.027	4	119.7255	9.164	4	119.7255	9.164	4	116.8853	6.959	14	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:O-2:O-1:	N[6](C[6]C[6]HH)2(PNOO)	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	N[6](C[6]C[6]HH)2(PNOO){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2{1|C<4>,1|P<4>,2|H<1>}	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	122.3015	1.602	2	122.3015	2.565	2	122.3015	2.565	2	122.3015	2.565	2	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:N-2:N-2:	N[6](C[6]C[6]HH)2(PN3)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(NCH)(NP)2	N[6](C[6]C[6]HH)2(PN3){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(N[6]C[6]2)(NCH)(NP)2	121.2400	4.798	2	121.2400	23.025	2	118.2585	19.670	4	119.7289	9.219	16	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N-3:N-2:N-2:	N[6](C[6]C[6]HH)2(PN3)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(NCH)(NP)2	N[6](C[6]C[6]HH)2(PN3){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)(NCH)(NP)2	115.2770	0.653	2	115.2770	0.427	2	118.2585	19.670	4	119.7289	9.219	16	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-2:N-2:	N[6](C[6]C[6]HH)2(PN[6]NN)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NP)2	N[6](C[6]C[6]HH)2(PN[6]NN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(N[6]C[6]2)2(NP)2	119.6037	3.086	4	119.6037	9.525	4	120.2190	6.159	12	119.7289	9.219	16	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-2:N-2:	N[6](C[6]C[6]HH)2(PN[6]NN)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NP)2	N[6](C[6]C[6]HH)2(PN[6]NN){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)2(NP)2	120.5266	2.296	8	120.5266	5.272	8	120.2190	6.159	12	119.7289	9.219	16	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:2:3:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-2:N-3:	N[6](C[6]C[6]HH)2(PN[6]NN)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NC[3])(NCH)	N[6](C[6]C[6]HH)2(PN[6]NN){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(N[6]C[6]2)2(NC[3])(NCH)	118.3190	3.817	2	118.3190	14.569	2	118.3190	14.569	2	118.3190	14.569	2	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:O-1:	N[6](C[6]C[6]HH)2(PC[6a]2O)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)2(N[6]C[6]2)(O)	N[6](C[6]C[6]HH)2(PC[6a]2O){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{2|C<4>,3|H<1>}	P(C[6a]C[6a]2)2(N[6]C[6]2)(O)	120.6330	0.054	2	120.6330	0.003	2	120.6330	0.003	2	120.5106	5.836	24	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N[6](C[6]C[6]HH)2(PN[6]NO)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NCH)(O)	N[6](C[6]C[6]HH)2(PN[6]NO){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{2|C<4>,3|H<1>}	P(N[6]C[6]2)2(NCH)(O)	121.4700	2.804	8	121.4700	7.865	8	120.4995	6.390	22	120.5106	5.836	24	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N[6](C[6]C[6]HH)2(PN[6]NO)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NCH)(O)	N[6](C[6]C[6]HH)2(PN[6]NO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)2(NCH)(O)	118.4920	4.291	2	118.4920	18.410	2	120.4995	6.390	22	120.5106	5.836	24	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:1:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:N[6]-3:N-3:O-1:	N[6](C[6]C[6]HH)2(PN[6]NO)	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)2(NC[6a]H)(O)	N[6](C[6]C[6]HH)2(PN[6]NO){1|O<2>,4|H<1>}	C[6](C[6]O[6]HH)(N[6]C[6]P)(H)2{1|C<4>,2|H<1>}	P(N[6]C[6]2)2(NC[6a]H)(O)	120.1871	1.999	12	120.1871	3.996	12	120.4995	6.390	22	120.5106	5.836	24	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:O-2:	N[6](C[6]C[6]HH)2(PC[6a]2O)	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)2(N[6]C[6]2)(OSn)	N[6](C[6]C[6]HH)2(PC[6a]2O){1|N<3>,4|H<1>}	C[6](C[6]N[6]HH)(N[6]C[6]P)(H)2{1|C<4>,1|P<4>,2|H<1>}	P(C[6a]C[6a]2)2(N[6]C[6]2)(OSn)	120.2205	1.170	2	120.2205	1.370	2	120.2205	1.370	2	120.2205	1.370	2	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:3:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-3:	N[6](C[6]C[6]HH)2(PC[6a]2C)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)2(N[6]C[6]2)(CGaP)	N[6](C[6]C[6]HH)2(PC[6a]2C){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(N[6]C[6]2)(CGaP)	120.9080	1.601	2	120.9080	2.563	2	119.9007	6.272	6	119.7408	5.801	8	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:3:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:C[6a]-3:N[6]-3:C-3:	N[6](C[6]C[6]HH)2(PC[6a]2C)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)2(N[6]C[6]2)(CZnP)	N[6](C[6]C[6]HH)2(PC[6a]2C){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(N[6]C[6]2)(CZnP)	119.3970	2.930	4	119.3970	8.584	4	119.9007	6.272	6	119.7408	5.801	8	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:3:3:3:	P-4:C[6]-4:C[6]-4:	C[6]-4:N[6]-3:H-1:H-1:	C[6a]-3:N[6]-3:N[6]-3:C-3:	N[6](PC[6a]N[6]C)(C[6]C[6]HH)2	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(C[6a]C[6a]2)(N[6]C[6]2)2(CC[4]H)	N[6](PC[6a]N[6]C)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|C<4>,4|H<1>}	P(C[6a]C[6a]2)(N[6]C[6]2)2(CC[4]H)	119.2610	2.939	2	119.2610	8.636	2	119.2610	8.636	2	119.7408	5.801	8	119.6574	8.064	77	119.7368	8.451	78
856	466	992	0:SP3_SP3_SP3	N[6]	C[6]	P	4:4:4:	4:3:1:1:	3:4:4:2:	C[6]-4:C[6]-4:P-4:	C[6]-4:N[6]-3:H-1:H-1:	N[6]-3:C-4:C-4:N-2:	N[6](C[6]C[6]HH)(C[6]N[6]HH)(PCCN)	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2	P(N[6]C[6]2)(CC3)2(NN)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(PCCN){1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6]P)(H)2{1|N<3>,4|H<1>}	P(N[6]C[6]2)(CC3)2(NN)	123.4880	0.000	1	123.4880	0.000	1	123.4880	0.000	1	123.4880	0.000	1	119.6574	8.064	77	119.7368	8.451	78
856	474	474	0:SP2_SP3_SP3	N[6]	C[5,6]	C[5]	4:4:3:	3:4:4:2:	4:3:2:1:	C[5,6]-4:C[5]-4:C[6]-3:	N[6]-3:C[5]-4:C[6]-4:O[5]-2:	C[5,5]-4:N[6]-3:O[5]-2:H-1:	N[6](C[5,6]C[5]C[6]O[5])(C[5]C[5,5]O[5]H)(C[6]N[6]O)	C[5,6](N[6]C[5]C[6])(C[5]O[5]HO)(C[6]C[6]HH)(O[5]C[5])	C[5](C[5,5]C[5,5]O[5]H)(N[6]C[5,6]C[6])(O[5]C[5])(H)	N[6](C[5,6]C[5]C[6]O[5])(C[5]C[5,5]O[5]H)(C[6]N[6]O){1|C<3>,3|C<4>,3|O<2>,5|H<1>}	C[5,6](N[6]C[5]C[6])(C[5]O[5]HO)(C[6]C[6]HH)(O[5]C[5]){1|N<3>,1|O<2>,2|C<4>,2|H<1>,2|O<1>}	C[5](C[5,5]C[5,5]O[5]H)(N[6]C[5,6]C[6])(O[5]C[5])(H){1|N<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1	118.4830	0.000	1
856	474	474	6:SP2_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(CHO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(CHO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	116.3815	0.606	2	116.3080	0.456	4	115.9244	0.459	8	117.1920	1.269	22	117.2943	1.452	23	117.2943	1.452	23
856	474	474	6:SP2_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(CHO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(CHO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	116.2345	0.989	2	116.3080	0.456	4	115.9244	0.459	8	117.1920	1.269	22	117.2943	1.452	23	117.2943	1.452	23
856	474	474	6:SP2_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(CNO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(CNO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	115.5408	0.473	4	115.5408	0.224	4	115.9244	0.459	8	117.1920	1.269	22	117.2943	1.452	23	117.2943	1.452	23
856	474	474	6:SP2_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	117.8360	0.000	1	117.9163	0.248	14	117.9163	0.248	14	117.1920	1.269	22	117.2943	1.452	23	117.2943	1.452	23
856	474	474	6:SP2_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	117.9225	0.518	13	117.9163	0.248	14	117.9163	0.248	14	117.1920	1.269	22	117.2943	1.452	23	117.2943	1.452	23
856	474	474	6:SP2_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:4:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>,3|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|N<3>,3|C<4>,3|H<1>}	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	117.2943	1.452	23	117.2943	1.452	23
856	474	474	6:SP3_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:2:1:	4:3:2:1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:N[6]-3:O[5]-2:H-1:	C[5,6]-4:N[6]-3:O[5]-2:H-1:	N[6](C[5,6]C[5,6]O[5]H)2(NOO)	C[5,6](C[5,6]N[6]O[5]H)(N[6]C[5,6]N)(O[5]C[5])(H)	C[5,6](C[5,6]N[6]O[5]H)(N[6]C[5,6]N)(O[5]C[5])(H)	N[6](C[5,6]C[5,6]O[5]H)2(NOO){1|N<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]N[6]O[5]H)(N[6]C[5,6]N)(O[5]C[5])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]N[6]O[5]H)(N[6]C[5,6]N)(O[5]C[5])(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	115.9665	0.631	2	115.9665	0.399	2	115.9665	0.399	2	115.9665	0.399	2	116.6315	0.568	27	116.6315	0.568	27
856	474	474	6:SP3_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	116.0920	0.000	1	116.7888	0.300	24	116.7888	0.300	24	116.7888	0.300	24	116.6315	0.568	27	116.6315	0.568	27
856	474	474	6:SP3_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:3:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	116.8191	0.540	23	116.7888	0.300	24	116.7888	0.300	24	116.7888	0.300	24	116.6315	0.568	27	116.6315	0.568	27
856	474	474	6:SP3_SP3_SP3	N[6]	C[5,6]	C[5,6]	4:4:4:	4:3:3:1:	4:3:3:1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>,3|N<3>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|N<3>,3|C<4>,3|H<1>}	114.1860	0.000	1	114.1860	0.000	1	114.1860	0.000	1	114.1860	0.000	1	116.6315	0.568	27	116.6315	0.568	27