960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	3:3:2:	4:2:	C[5,5]-3:O[5]-2:	N[5,5]-3:N[5]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,5]N[5,5]N[5])(O[5]C[5,6])	C[5,5](N[5,5]C[5,6]C[5])(N[5]C[5]H)(N[5]O[5])	O[5](C[5,6]N[5,5]C[6]2)(N[5]C[5,5])	N[5](C[5,5]N[5,5]N[5])(O[5]C[5,6]){1|H<1>,4|C<4>}	C[5,5](N[5,5]C[5,6]C[5])(N[5]C[5]H)(N[5]O[5]){2|C<4>,4|H<1>}	O[5](C[5,6]N[5,5]C[6]2)(N[5]C[5,5]){1|N<3>,3|C<4>,4|H<1>}	102.3820	0.000	2	102.3820	0.000	2	102.3820	0.000	2	102.3820	0.000	2	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:3:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5,6]-4:C[5]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,5]C[5,5,6]C[5])(O[5]C[5,6])	C[5,5](C[5,5,6]C[5,6]2H)(C[5]O[5]O)(N[5]O[5])	O[5](C[5,6]C[5,5,6]C[6]C)(N[5]C[5,5])	N[5](C[5,5]C[5,5,6]C[5])(O[5]C[5,6]){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5]O[5]O)(N[5]O[5]){1|H<1>,3|C<4>}	O[5](C[5,6]C[5,5,6]C[6]C)(N[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	106.3010	0.000	1	106.3010	0.000	1	106.3010	0.000	1	106.2860	0.060	5	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:3:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5]-4:C[5]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]C[5])(O[5]C[5])	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]O[5])	O[5](C[5]C[5,5]CH)(N[5]C[5,5])	N[5](C[5,5]C[5,5]C[5])(O[5]C[5]){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]O[5]){2|C<4>,2|H<1>}	O[5](C[5]C[5,5]CH)(N[5]C[5,5]){1|C<3>,1|C<4>,1|H<1>}	106.6110	0.000	1	106.6110	0.000	1	106.2823	0.080	4	106.2860	0.060	5	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:3:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5]-4:C[5]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]C[5])(O[5]C[5])	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]O[5])	O[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5])	N[5](C[5,5]C[5,5]C[5])(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]O[5]){1|C<3>,1|C<4>,2|H<1>}	O[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]){1|C<4>,1|H<1>,3|C<3>}	106.0495	0.064	2	106.1727	0.048	3	106.2823	0.080	4	106.2860	0.060	5	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:3:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5]-4:C[5]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]C[5])(O[5]C[5])	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]O[5])	O[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5])	N[5](C[5,5]C[5,5]C[5])(O[5]C[5]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]O[5]){1|C<3>,3|H<1>}	O[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]){1|C<4>,1|H<1>,3|C<3>}	106.4190	0.000	1	106.1727	0.048	3	106.2823	0.080	4	106.2860	0.060	5	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[3x5,6]-4:C[5]-4:N[5]-2:	C[5,5,6]-4:N[5]-2:	N[5](C[5,5]C[3x5,6]C[5])(O[5]C[5,5,6])	C[5,5](C[3x5,6]C[5,5,6]2C[5])(C[5]C[5]HH)(N[5]O[5])	O[5](C[5,5,6]C[3x5,6]C[5,5,6]C)(N[5]C[5,5])	N[5](C[5,5]C[3x5,6]C[5])(O[5]C[5,5,6]){2|H<1>,5|C<4>}	C[5,5](C[3x5,6]C[5,5,6]2C[5])(C[5]C[5]HH)(N[5]O[5]){1|C<3>,3|C<4>,5|H<1>}	O[5](C[5,5,6]C[3x5,6]C[5,5,6]C)(N[5]C[5,5]){1|C<3>,1|H<1>,4|C<4>}	107.8330	0.000	1	107.8330	0.000	1	107.8330	0.000	1	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[3x5]-4:C[5]-4:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5,5]C[3x5]C[5])(O[5]C[5,5])	C[5,5](C[3x5]C[5,5]C[5,6]C[5])(C[5]C[5,6]HH)(N[5]O[5])	O[5](C[5,5]C[3x5]C[5,5]C)(N[5]C[5,5])	N[5](C[5,5]C[3x5]C[5])(O[5]C[5,5]){2|H<1>,5|C<4>}	C[5,5](C[3x5]C[5,5]C[5,6]C[5])(C[5]C[5,6]HH)(N[5]O[5]){4|H<1>,5|C<4>}	O[5](C[5,5]C[3x5]C[5,5]C)(N[5]C[5,5]){1|H<1>,5|C<4>}	106.1010	0.062	2	106.1010	0.004	2	106.1010	0.004	2	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5,6]-4:C[5]-4:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,5]C[5,5,6]C[5])(O[5]C[5,6])	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5])	N[5](C[5,5]C[5,5,6]C[5])(O[5]C[5,6]){1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(N[5]O[5]){1|N<3>,2|C<3>,3|H<1>}	O[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5]){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	106.8360	0.000	1	106.8360	0.000	1	107.2435	0.332	2	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5,6]-4:C[5]-4:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,5]C[5,5,6]C[5])(O[5]C[5,6])	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HO)(N[5]O[5])	O[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5])	N[5](C[5,5]C[5,5,6]C[5])(O[5]C[5,6]){1|O<2>,3|C<4>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HO)(N[5]O[5]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	107.6510	0.000	1	107.6510	0.000	1	107.2435	0.332	2	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5]-4:C[5,5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]2)(O[5]C[5])	C[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]2H)(N[5]O[5])	O[5](C[5]C[5,5]CC)(N[5]C[5,5])	N[5](C[5,5]C[5,5]2)(O[5]C[5]){1|C<3>,1|H<1>,5|C<4>}	C[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]2H)(N[5]O[5]){1|N<2>,4|C<4>,6|H<1>}	O[5](C[5]C[5,5]CC)(N[5]C[5,5]){1|H<1>,2|C<4>}	107.2070	0.000	1	107.2070	0.000	1	107.4150	0.087	2	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,5]-4:C[5,5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]2)(O[5]C[5])	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5]2H)(N[5]O[5])	O[5](C[5]C[5,5]HH)(N[5]C[5,5])	N[5](C[5,5]C[5,5]2)(O[5]C[5]){1|O<2>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5,5]O[5]H)(C[5,5]C[5]2H)(N[5]O[5]){1|C<4>,2|O<2>,4|H<1>}	O[5](C[5]C[5,5]HH)(N[5]C[5,5]){1|H<1>,2|C<4>}	107.6230	0.000	1	107.6230	0.000	1	107.4150	0.087	2	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[5,6]-4:C[5,5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]C[5,6])(O[5]C[5])	C[5,5](C[5,6]C[5,6]N[5,6]H)(C[5,5]C[5]2H)(N[5]O[5])	O[5](C[5]C[5,5]HH)(N[5]C[5,5])	N[5](C[5,5]C[5,5]C[5,6])(O[5]C[5]){1|N<3>,2|C<4>,4|H<1>}	C[5,5](C[5,6]C[5,6]N[5,6]H)(C[5,5]C[5]2H)(N[5]O[5]){1|O<2>,2|C<4>,5|H<1>}	O[5](C[5]C[5,5]HH)(N[5]C[5,5]){1|H<1>,2|C<4>}	106.6320	0.000	1	106.6320	0.000	1	106.6320	0.000	1	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,5]	O[5]	3:2:	4:4:2:	4:2:	C[5,5]-3:O[5]-2:	C[5]-4:C[5,5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,5]C[5,5]C[5])(O[5]C[5])	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(N[5]O[5])	O[5](C[5]C[5,5]HH)(N[5]C[5,5])	N[5](C[5,5]C[5,5]C[5])(O[5]C[5]){1|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(N[5]O[5]){1|C<4>,2|C<3>,5|H<1>}	O[5](C[5]C[5,5]HH)(N[5]C[5,5]){1|H<1>,2|C<4>}	106.5010	0.000	1	106.5010	0.000	1	106.5010	0.000	1	106.9428	0.444	9	106.1674	2.529	16	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:3:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]C[6])(O[5]C[5])	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]H)(N[5]O[5])	O[5](C[5]C[5,6]CO)(N[5]C[5,6])	N[5](C[5,6]C[5,6]C[6])(O[5]C[5]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]H)(N[5]O[5]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5](C[5]C[5,6]CO)(N[5]C[5,6]){2|C<3>}	108.6380	0.000	1	108.6380	0.000	1	108.6380	0.000	1	108.6380	0.000	1	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6a]-3:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5])	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]){1|N<3>,3|C<3>,4|H<1>}	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]){1|C<2>,1|C<4>,3|C<3>}	110.0880	0.000	1	108.7219	0.520	7	108.5464	0.512	9	108.5464	0.512	9	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6a]-3:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5])	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5]){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]){1|O<2>,3|C<3>,4|H<1>}	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]){1|C<2>,1|C<4>,3|C<3>}	108.5723	0.443	3	108.7219	0.520	7	108.5464	0.512	9	108.5464	0.512	9	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6a]-3:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5])	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5]){1|C<4>,1|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]){1|N<3>,3|C<3>,4|H<1>}	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]){1|C<4>,4|C<3>}	108.3010	0.000	1	108.7219	0.520	7	108.5464	0.512	9	108.5464	0.512	9	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6a]-3:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5])	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5]){1|C<4>,1|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]){1|O<2>,3|C<3>,4|H<1>}	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]){1|C<4>,4|C<3>}	108.4735	0.704	2	108.7219	0.520	7	108.5464	0.512	9	108.5464	0.512	9	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6a]-3:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5])	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5])	O[5](C[5]C[5,6]CH)(N[5]C[5,6])	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O[5](C[5]C[5,6]CH)(N[5]C[5,6]){1|C<3>,1|C<4>,1|H<1>}	107.9960	0.000	1	107.9960	0.000	1	108.5464	0.512	9	108.5464	0.512	9	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	3:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6a]-3:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]H)(N[5]O[5])	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])	N[5](C[5,6]C[6,6a]C[5,6])(O[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]H)(N[5]O[5]){1|O<2>,3|H<1>,4|C<3>}	O[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]){1|C<4>,1|H<1>,3|C<3>}	107.8690	0.000	1	107.8690	0.000	1	108.5464	0.512	9	108.5464	0.512	9	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:3:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6,6]-4:C[6,6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,6]C[5,6,6]C[6,6a])(O[5]C[5,6])	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(N[5]O[5])	O[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6])	N[5](C[5,6]C[5,6,6]C[6,6a])(O[5]C[5,6]){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(N[5]O[5]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]){1|C<3>,2|C<4>,3|H<1>}	107.3610	0.000	1	107.3610	0.000	1	107.3610	0.000	1	107.3610	0.000	1	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,5,6]-4:C[6]-4:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5,6]C[5,5,6]C[6])(O[5]C[5,5])	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6]HH)(N[5]O[5])	O[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6])	N[5](C[5,6]C[5,5,6]C[6])(O[5]C[5,5]){3|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6]HH)(N[5]O[5]){3|H<1>,4|C<4>}	O[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]){2|H<1>,4|C<4>}	108.6010	0.000	1	108.6010	0.000	1	109.5153	0.641	3	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,5,6]-4:C[6]-4:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5,6]C[5,5,6]C[6])(O[5]C[5,5])	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6]HH)(N[5]O[5])	O[5](C[5,5]C[5,5,6]C[5]O)(N[5]C[5,6])	N[5](C[5,6]C[5,5,6]C[6])(O[5]C[5,5]){1|O<2>,2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[6]C[6]HH)(N[5]O[5]){1|O<2>,2|H<1>,4|C<4>}	O[5](C[5,5]C[5,5,6]C[5]O)(N[5]C[5,6]){1|O<2>,5|C<4>}	109.9725	0.169	2	109.9725	0.029	2	109.5153	0.641	3	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6,6]-4:C[6]-4:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,6]C[5,6,6]C[6])(O[5]C[5,6])	C[5,6](C[5,6,6]C[5,6]2C[6])(C[6]C[6]HH)(N[5]O[5])	O[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6])	N[5](C[5,6]C[5,6,6]C[6])(O[5]C[5,6]){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6,6]C[5,6]2C[6])(C[6]C[6]HH)(N[5]O[5]){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	O[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]){1|C<3>,1|H<1>,3|C<4>}	109.4860	0.000	1	109.4860	0.000	1	109.1585	0.215	2	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6,6]-4:C[6]-4:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5,6]C[5,6,6]C[6])(O[5]C[5,6])	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]CC)(N[5]O[5])	O[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6])	N[5](C[5,6]C[5,6,6]C[6])(O[5]C[5,6]){2|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]CC)(N[5]O[5]){2|H<1>,3|C<3>}	O[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]){1|C<4>,2|C<3>,2|H<1>}	108.8310	0.000	1	108.8310	0.000	1	109.1585	0.215	2	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6]-4:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]2)(O[5]C[5])	C[5,6](C[5,6]C[5,5]N[5,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5])	O[5](C[5]C[5,6]HH)(N[5]C[5,6])	N[5](C[5,6]C[5,6]2)(O[5]C[5]){1|N<3>,3|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,5]N[5,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5]){1|O<2>,3|C<4>,5|H<1>}	O[5](C[5]C[5,6]HH)(N[5]C[5,6]){3|C<4>}	107.4350	0.000	1	107.4350	0.000	1	108.7460	0.696	5	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6]-4:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]2)(O[5]C[5])	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]H)(N[5]O[5])	O[5](C[5]C[5,6]HH)(N[5]C[5,6])	N[5](C[5,6]C[5,6]2)(O[5]C[5]){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]H)(N[5]O[5]){1|O<2>,2|C<4>,5|H<1>}	O[5](C[5]C[5,6]HH)(N[5]C[5,6]){1|H<1>,2|C<4>}	108.6955	0.177	2	109.0737	0.212	4	108.7460	0.696	5	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6]-4:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]2)(O[5]C[5])	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]H)(N[5]O[5])	O[5](C[5]C[5,6]HH)(N[5]C[5,6])	N[5](C[5,6]C[5,6]2)(O[5]C[5]){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[5]C[6]H)(N[5]O[5]){1|S<4>,2|C<4>,5|H<1>}	O[5](C[5]C[5,6]HH)(N[5]C[5,6]){1|H<1>,2|C<4>}	109.4520	0.177	2	109.0737	0.212	4	108.7460	0.696	5	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[5,6]-4:C[6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]C[6])(O[5]C[5])	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(N[5]O[5])	O[5](C[5]C[5,6]HH)(N[5]C[5,6])	N[5](C[5,6]C[5,6]C[6])(O[5]C[5]){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[6,6]C[5]C)(C[6]C[6]HH)(N[5]O[5]){2|C<4>,5|H<1>}	O[5](C[5]C[5,6]HH)(N[5]C[5,6]){3|C<4>}	107.9380	0.000	1	107.9380	0.000	1	107.9380	0.000	1	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6]-4:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]C[6,6])(O[5]C[5])	C[5,6](C[6,6]C[5,6]N[6,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5])	O[5](C[5]C[5,6]HH)(N[5]C[5,6])	N[5](C[5,6]C[5,6]C[6,6])(O[5]C[5]){1|N<3>,3|C<4>,3|H<1>}	C[5,6](C[6,6]C[5,6]N[6,6]H)(C[5,6]C[5]C[6]C)(N[5]O[5]){1|O<2>,3|C<4>,5|H<1>}	O[5](C[5]C[5,6]HH)(N[5]C[5,6]){3|C<4>}	107.6680	0.000	1	107.6680	0.000	1	108.0660	0.317	2	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5,6]	O[5]	3:2:	4:4:2:	4:2:	C[5,6]-3:O[5]-2:	C[6,6]-4:C[5,6]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5,6]C[5,6]C[6,6])(O[5]C[5])	C[5,6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5]C[6]H)(N[5]O[5])	O[5](C[5]C[5,6]HH)(N[5]C[5,6])	N[5](C[5,6]C[5,6]C[6,6])(O[5]C[5]){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]O[6]H)(C[5,6]C[5]C[6]H)(N[5]O[5]){1|O<2>,2|C<4>,5|H<1>}	O[5](C[5]C[5,6]HH)(N[5]C[5,6]){1|H<1>,2|C<4>}	108.4640	0.000	1	108.4640	0.000	1	108.0660	0.317	2	108.8202	0.685	13	108.6492	0.628	24	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	2:3:	2:2:4:	6:2:	O[5]-2:C[5]-3:	O[5]-2:N[5]-2:C-4:	Si[3x5]-6:N[5]-2:	N[5](O[5]Si[3x5])(C[5]O[5]C)	C[5](O[5]Si[3x5])(N[5]O[5])(CH3)	O[5](Si[3x5]O[5]5)(N[5]C[5])	N[5](O[5]Si[3x5])(C[5]O[5]C){4|O<2>}	C[5](O[5]Si[3x5])(N[5]O[5])(CH3){4|O<2>}	O[5](Si[3x5]O[5]5)(N[5]C[5]){1|C<4>,2|C<3>,2|N<2>}	107.6460	0.477	3	107.6460	0.227	3	107.6460	0.227	3	107.6460	0.227	3	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	2:3:	3:2:4:	4:2:	O[5]-2:C[5]-3:	C[5]-3:N[5]-2:C-4:	C[5,6]-4:N[5]-2:	N[5](O[5]C[5,6])(C[5]C[5]C)	C[5](C[5]C[5,6]N)(N[5]O[5])(CH3)	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](O[5]C[5,6])(C[5]C[5]C){1|N<3>,2|C<4>}	C[5](C[5]C[5,6]N)(N[5]O[5])(CH3){2|C<4>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	2:3:	4:2:1:	4:2:	O[5]-2:C[5]-3:	C[5]-4:N[5]-2:H-1:	C[5,5]-4:N[5]-2:	N[5](O[5]C[5,5])(C[5]C[5]H)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5])(H)	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])	N[5](O[5]C[5,5])(C[5]C[5]H){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5])(H){4|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]){1|N<2>,2|H<1>,4|C<3>}	108.7410	0.000	2	108.7410	0.000	2	108.7410	0.000	2	108.7410	0.000	2	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	2:3:	4:2:3:	4:2:	O[5]-2:C[5]-3:	C[5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-2:	N[5](O[5]C[5,5])(C[5]C[5]C)	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO)	O[5](C[5,5]C[5]2N[5])(N[5]C[5])	N[5](O[5]C[5,5])(C[5]C[5]C){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO){1|C<3>,1|N<3>}	O[5](C[5,5]C[5]2N[5])(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	108.8500	0.000	1	108.8500	0.000	1	108.8500	0.000	1	109.7620	0.780	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	2:3:	4:2:3:	4:2:	O[5]-2:C[5]-3:	C[5]-4:N[5]-2:C-3:	C[5,6]-4:N[5]-2:	N[5](O[5]C[5,6])(C[5]C[5]C)	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO)	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](O[5]C[5,6])(C[5]C[5]C){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO){1|C<3>,1|C<4>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|O<2>,3|C<3>,4|H<1>}	110.0660	0.784	3	110.0660	0.615	3	110.0660	0.615	3	109.7620	0.780	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	2:3:	4:4:2:	4:2:	O[5]-2:C[5]-3:	C[5]-4:C[5]-4:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](O[5]C[5,5])(C[5]C[5]2)	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]HH)(N[5]O[5])	O[5](C[5,5]C[5]2N[5])(N[5]C[5])	N[5](O[5]C[5,5])(C[5]C[5]2){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5,5]HH)(N[5]O[5]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	O[5](C[5,5]C[5]2N[5])(N[5]C[5]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	2:2:3:	3:2:	C[5]-3:O[5]-2:	N[5]-2:N[5]-2:N-3:	C[5]-3:N[5]-2:	N[5](C[5]N[5]N)(O[5]C[5])	C[5](N[5]C[5])(N[5]O[5])(NHH)	O[5](C[5]N[5]O)(N[5]C[5])	N[5](C[5]N[5]N)(O[5]C[5]){1|O<1>}	C[5](N[5]C[5])(N[5]O[5])(NHH){1|O<1>}	O[5](C[5]N[5]O)(N[5]C[5]){1|N<3>}	102.7650	0.778	2	102.7650	0.605	2	102.7650	0.605	2	102.7650	0.605	2	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:1:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:Br-1:	N[5]-3:N[5]-2:	N[5](C[5]C[5]Br)(O[5]N[5])	C[5](C[5]C[3x6]N[5])(N[5]O[5])(Br)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]Br)(O[5]N[5]){1|C<4>,1|O<1>}	C[5](C[5]C[3x6]N[5])(N[5]O[5])(Br){1|O<1>,3|C<4>}	O[5](N[5]C[5]O)(N[5]C[5]){1|Br<1>,1|C<4>}	105.8300	0.000	1	105.8300	0.000	1	105.8070	0.001	2	105.5510	0.098	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:1:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:Br-1:	N[5]-3:N[5]-2:	N[5](C[5]C[5]Br)(O[5]N[5])	C[5](C[5]N[5]Br)(N[5]O[5])(Br)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]Br)(O[5]N[5]){1|Br<1>,1|O<1>}	C[5](C[5]N[5]Br)(N[5]O[5])(Br){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){2|Br<1>}	105.7840	0.000	1	105.7840	0.000	1	105.8070	0.001	2	105.5510	0.098	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:1:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:Cl-1:	N[5]-3:N[5]-2:	N[5](C[5]C[5]Cl)(O[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]O[5])(Cl)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]Cl)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[6a]N[5])(N[5]O[5])(Cl){1|O<1>,2|C<3>}	O[5](N[5]C[5]O)(N[5]C[5]){1|Cl<1>,1|C<3>}	105.4210	0.000	1	105.4210	0.000	1	105.4210	0.000	1	105.5510	0.098	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:1:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:H-1:	C[5]-3:N[5]-2:	N[5](C[5]C[5]H)(O[5]C[5])	C[5](C[5]C[5]C)(N[5]O[5])(H)	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]H)(O[5]C[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(N[5]O[5])(H){1|O<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<3>,1|H<1>}	105.1690	0.000	1	105.1690	0.000	1	105.1690	0.000	1	105.5510	0.098	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]O[5])(CC)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[6a]N[5])(N[5]O[5])(CC){1|O<1>,2|C<3>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<2>,1|C<3>}	106.7090	0.000	1	106.7090	0.000	1	106.7090	0.000	1	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:O-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]O)(O[5]N[5])	C[5](C[5]N[5]Br)(N[5]O[5])(OC)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]O)(O[5]N[5]){1|Br<1>,1|O<1>}	C[5](C[5]N[5]Br)(N[5]O[5])(OC){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|Br<1>,1|O<2>}	105.8710	0.000	1	105.8710	0.000	1	105.6473	0.042	3	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:O-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]O)(O[5]N[5])	C[5](C[5]N[5]Cl)(N[5]O[5])(OC)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]O)(O[5]N[5]){1|Cl<1>,1|O<1>}	C[5](C[5]N[5]Cl)(N[5]O[5])(OC){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|Cl<1>,1|O<2>}	105.4650	0.000	1	105.4650	0.000	1	105.6473	0.042	3	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:O-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]O)(O[5]N[5])	C[5](C[5]N[5]Cl)(N[5]O[5])(OC[6a])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]O)(O[5]N[5]){1|Cl<1>,1|O<1>}	C[5](C[5]N[5]Cl)(N[5]O[5])(OC[6a]){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|Cl<1>,1|O<2>}	105.6060	0.000	1	105.6060	0.000	1	105.6473	0.042	3	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[5a]N[5])(O[5]C[5])	C[5](C[5a]C[5a]N[5a])(N[5]C[5])(N[5]O[5])	O[5](C[5]N[5]O)(N[5]C[5])	N[5](C[5]C[5a]N[5])(O[5]C[5]){1|C<3>,1|N<2>,1|O<1>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5])(N[5]O[5]){1|N<2>,1|N<3>,1|O<1>,1|O<2>}	O[5](C[5]N[5]O)(N[5]C[5]){1|C<3>}	102.5800	0.000	1	102.4797	0.018	3	102.4797	0.018	3	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[5a]N[5])(O[5]C[5])	C[5](C[5a]C[5a]N[5a])(N[5]C[5])(N[5]O[5])	O[5](C[5]N[5]O)(N[5]C[5])	N[5](C[5]C[5a]N[5])(O[5]C[5]){1|C<3>,1|N<2>,1|O<1>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5])(N[5]O[5]){1|O<1>,1|O<2>,2|N<2>}	O[5](C[5]N[5]O)(N[5]C[5]){1|C<3>}	102.4295	0.148	2	102.4797	0.018	3	102.4797	0.018	3	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5])(N[5]O[5])	O[5](C[5]N[5]O)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(N[5]O[5]){1|H<1>,1|O<1>,3|C<3>}	O[5](C[5]N[5]O)(N[5]C[5]){1|C<3>}	102.0700	0.000	1	102.0700	0.000	1	102.0700	0.000	1	104.1450	3.728	8	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]S[5])(O[5]C[5,5])	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]O[5])	O[5](C[5,5]C[5]2S[5])(N[5]C[5])	N[5](C[5]C[6a]S[5])(O[5]C[5,5]){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]O[5]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	O[5](C[5,5]C[5]2S[5])(N[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	112.0350	0.000	1	112.0350	0.000	1	112.0350	0.000	1	112.0350	0.000	1	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	5:2:	C[5]-3:O[5]-2:	C[6a]-3:O[5]-2:N[5]-2:	Si[5]-5:N[5]-2:	N[5](C[5]C[6a]O[5])(O[5]Si[5])	C[5](C[6a]C[6a]2)(O[5]Si[5])(N[5]O[5])	O[5](Si[5]O[5]CCF)(N[5]C[5])	N[5](C[5]C[6a]O[5])(O[5]Si[5]){1|F<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(O[5]Si[5])(N[5]O[5]){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	O[5](Si[5]O[5]CCF)(N[5]C[5]){1|C<3>}	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	6:2:	C[5]-3:O[5]-2:	C[6a]-3:O[5]-2:N[5]-2:	Ge[3x5]-6:N[5]-2:	N[5](C[5]C[6a]O[5])(O[5]Ge[3x5])	C[5](C[6a]C[6a]2)(O[5]Ge[3x5])(N[5]O[5])	O[5](Ge[3x5]O[5]5)(N[5]C[5])	N[5](C[5]C[6a]O[5])(O[5]Ge[3x5]){2|C<3>,4|O<2>}	C[5](C[6a]C[6a]2)(O[5]Ge[3x5])(N[5]O[5]){2|C<3>,2|H<1>,4|O<2>}	O[5](Ge[3x5]O[5]5)(N[5]C[5]){2|N<2>,3|C<3>}	110.4103	1.118	3	110.4103	1.250	3	110.4103	1.250	3	108.8220	1.471	12	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:2:	6:2:	C[5]-3:O[5]-2:	C[6a]-3:O[5]-2:N[5]-2:	Si[3x5]-6:N[5]-2:	N[5](C[5]C[6a]O[5])(O[5]Si[3x5])	C[5](C[6a]C[6a]2)(O[5]Si[3x5])(N[5]O[5])	O[5](Si[3x5]O[5]5)(N[5]C[5])	N[5](C[5]C[6a]O[5])(O[5]Si[3x5]){2|C<3>,4|O<2>}	C[5](C[6a]C[6a]2)(O[5]Si[3x5])(N[5]O[5]){2|C<3>,2|H<1>,4|O<2>}	O[5](Si[3x5]O[5]5)(N[5]C[5]){2|N<2>,3|C<3>}	108.2926	0.670	9	108.2926	0.449	9	108.2926	0.449	9	108.8220	1.471	12	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-3:	C[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]N)(N[5]O[5])(CHH)	O[5](C[5]C[5]2)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<4>,1|N<3>}	C[5](C[5]C[5]N)(N[5]O[5])(CHH){1|C<4>}	O[5](C[5]C[5]2)(N[5]C[5]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	105.7570	0.000	1	105.7570	0.000	1	105.7570	0.000	1	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]N[5])	C[5](C[5]C[5]N[5])(N[5]O[5])(CNN)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]N[5])(N[5]O[5])(CNN){1|O<1>,2|N<2>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	107.1990	0.000	1	107.1990	0.000	1	106.8011	0.092	13	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]N[5])	C[5](C[5]N[5]C)(N[5]O[5])(CClN)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]N[5]C)(N[5]O[5])(CClN){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.4030	0.000	1	106.4030	0.000	1	106.8011	0.092	13	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]N[5])	C[5](C[5]N[5]C)(N[5]O[5])(CHN)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]N[5]){1|C<4>,1|O<1>}	C[5](C[5]N[5]C)(N[5]O[5])(CHN){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>}	106.8467	0.250	10	106.8467	0.063	10	106.8011	0.092	13	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]N[5])	C[5](C[5]N[5]C)(N[5]O[5])(CNN)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]N[5]C)(N[5]O[5])(CNN){1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.3450	0.000	1	106.3450	0.000	1	106.8011	0.092	13	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:N-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]N)(O[5]N[5])	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]N)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH){1|C<3>,1|N<2>,1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|N<3>}	106.1010	0.000	1	106.3555	0.130	2	106.3868	0.266	6	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:N-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]N)(O[5]N[5])	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]N)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]N[5])(N[5]O[5])(NHH){1|C<3>,1|N<3>,1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|N<3>}	106.6100	0.000	1	106.3555	0.130	2	106.3868	0.266	6	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:N-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]N)(O[5]N[5])	C[5](C[5]C[5]N[5])(N[5]O[5])(NHN)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]N)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]N[5])(N[5]O[5])(NHN){1|C<3>,1|N<3>,1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|N<3>}	106.9315	0.233	2	106.9315	0.054	2	106.3868	0.266	6	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:3:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:N-3:	N[5]-3:N[5]-2:	N[5](C[5]C[5]N)(O[5]N[5])	C[5](C[5]C[5a]N[5])(N[5]O[5])(NOO)	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]N)(O[5]N[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5a]N[5])(N[5]O[5])(NOO){1|O<1>,2|N<2>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|N<3>}	105.8735	0.162	2	105.8735	0.026	2	106.3868	0.266	6	106.6246	0.207	20	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:4:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-4:	C[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]C)(N[5]O[5])(CH3)	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]C)(N[5]O[5])(CH3){1|O<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>}	106.9487	0.425	6	106.9487	0.180	6	106.6737	0.369	9	106.6737	0.369	9	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:4:	3:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-4:	C[5]-3:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]N)(N[5]O[5])(CH3)	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|N<2>,1|O<1>}	C[5](C[5]C[5]N)(N[5]O[5])(CH3){1|O<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<4>,1|N<2>}	106.1237	0.585	3	106.1237	0.343	3	106.6737	0.369	9	106.6737	0.369	9	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:2:4:	4:2:	C[5]-3:O[5]-2:	C[5]-3:N[5]-2:C-4:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]C)(N[5]O[5])(CH3)	O[5](C[5]C[5]HH)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]C)(N[5]O[5])(CH3){2|H<1>}	O[5](C[5]C[5]HH)(N[5]C[5]){1|C<3>,1|C<4>}	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]2)(O[5]N[5])	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]2)(O[5]N[5]){1|C<3>,1|O<1>,2|N<2>}	C[5](C[5]C[5]N[5])(C[5]N[5]N)(N[5]O[5]){1|N<2>,1|N<3>,1|O<1>,1|O<2>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|N<2>}	106.7070	0.000	1	106.7070	0.000	1	106.9445	0.279	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]2)(O[5]N[5])	C[5](C[5]C[5]N[5])2(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]2)(O[5]N[5]){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5]C[5]N[5])2(N[5]O[5]){1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.4540	0.112	2	106.4347	0.007	3	106.9445	0.279	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]2)(O[5]N[5])	C[5](C[5]C[5]N[5])2(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]2)(O[5]N[5]){1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[5]N[5])2(N[5]O[5]){1|C<3>,1|N<2>,1|O<2>,2|N<3>,2|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.3960	0.000	1	106.4347	0.007	3	106.9445	0.279	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]2)(O[5]N[5])	C[5](C[5]C[5a]N[5])(C[5]C[5]N[5])(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]2)(O[5]N[5]){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5]C[5a]N[5])(C[5]C[5]N[5])(N[5]O[5]){1|C<3>,1|N<2>,1|O<1>,1|O<2>,2|N<3>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	107.5470	0.410	2	107.3863	0.106	4	106.9445	0.279	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5]2)(O[5]N[5])	C[5](C[5]C[5a]N[5])(C[5]C[5]N[5])(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5]2)(O[5]N[5]){1|N<3>,1|O<1>,2|C<3>}	C[5](C[5]C[5a]N[5])(C[5]C[5]N[5])(N[5]O[5]){1|C<3>,1|N<3>,1|O<2>,2|N<2>,2|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	107.2255	0.218	2	107.3863	0.106	4	106.9445	0.279	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5a]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|C<3>,1|O<1>,2|N<2>}	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]){1|C<3>,1|O<1>,1|O<2>,2|N<2>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.9970	0.000	1	106.9970	0.000	1	106.7368	0.161	4	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[5a]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5]){1|N<3>,2|O<1>,3|N<2>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.6500	0.444	3	106.6500	0.197	3	106.7368	0.161	4	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[6a]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]N[5])	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]N[5]){1|O<1>,3|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	107.6250	0.000	1	106.3065	3.477	2	106.3065	3.477	2	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5]-3:C[6a]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]N[5])	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]N[5]){1|O<1>,3|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]O[5]){1|O<1>,2|H<1>,4|C<3>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	104.9880	0.000	1	106.3065	3.477	2	106.3065	3.477	2	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5]){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|N<2>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.8060	0.079	2	106.5583	0.187	3	106.3921	0.286	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(N[5]O[5]){1|C<3>,1|O<1>,2|N<2>,2|O<2>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.0630	0.000	1	106.5583	0.187	3	106.3921	0.286	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5a]C[5a]N[5a])(C[5]C[6a]N[5])(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[6a]N[5])(N[5]O[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	O[5](N[5]C[5]O)(N[5]C[5]){2|C<3>}	106.0133	0.356	3	106.0133	0.127	3	106.3921	0.286	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5a]N[5a]2)(C[5]N[5]C)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|C<4>,1|O<1>,2|N<2>}	C[5](C[5a]N[5a]2)(C[5]N[5]C)(N[5]O[5]){1|C<3>,1|O<1>,1|O<2>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>}	106.1390	0.000	1	106.1390	0.000	1	106.3921	0.286	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]N[5])	C[5](C[5a]N[5a]O[5a])(C[5]N[5]C)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]N[5]){1|C<2>,1|N<2>,1|O<1>,1|O<2>}	C[5](C[5a]N[5a]O[5a])(C[5]N[5]C)(N[5]O[5]){1|C<3>,1|N<2>,1|O<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<2>,1|C<3>}	107.2830	0.000	1	107.2830	0.000	1	106.3921	0.286	8	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5])	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]){1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5]O)(N[5]C[5]){2|C<3>}	106.7269	0.394	12	106.7269	0.155	12	106.7269	0.155	12	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]N[5])	C[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]O[5])	O[5](N[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]N[5]){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]O[5]){1|O<1>,2|C<3>,2|H<1>}	O[5](N[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>}	106.8930	0.000	1	106.8930	0.000	1	106.8930	0.000	1	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5])	O[5](C[5]N[5]C)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|Pt<4>,1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]){1|C<4>,2|C<3>,2|O<2>}	O[5](C[5]N[5]C)(N[5]C[5]){1|Pt<4>,1|C<3>}	103.8095	0.640	2	104.0483	0.376	3	104.1857	0.326	4	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5])	O[5](C[5]N[5]C)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|Pt<6>,1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]){2|C<3>,3|C<4>}	O[5](C[5]N[5]C)(N[5]C[5]){1|Pt<6>,1|C<3>}	104.5260	0.000	1	104.0483	0.376	3	104.1857	0.326	4	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]O[5])	O[5](C[5]N[5]S)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|C<3>,1|C<4>,1|N<2>,1|S<1>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]O[5]){1|H<1>,1|S<1>,2|C<3>}	O[5](C[5]N[5]S)(N[5]C[5]){1|C<3>,1|C<4>}	104.5980	0.000	1	104.5980	0.000	1	104.1857	0.326	4	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	3:2:	C[5]-3:O[5]-2:	N[5]-3:C[6a]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]N[5]S)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|S<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,1|S<1>,2|H<1>,3|C<3>}	O[5](C[5]N[5]S)(N[5]C[5]){2|C<3>}	104.9450	0.000	1	104.9450	0.000	1	104.9450	0.000	1	106.3889	0.941	40	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]O[5])	O[5](C[5]C[6a]N[5]H)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]O[5]){3|C<3>,3|H<1>}	O[5](C[5]C[6a]N[5]H)(N[5]C[5]){1|C<4>,3|C<3>}	105.7940	0.000	1	105.7940	0.000	1	105.7310	0.251	4	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]O[5])	O[5](C[5]C[6a]2N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]O[5]){2|H<1>,4|C<3>}	O[5](C[5]C[6a]2N[5])(N[5]C[5]){1|H<1>,5|C<3>}	105.3635	0.165	2	105.3635	0.027	2	105.7310	0.251	4	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:N[5]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]N)(N[5]O[5])	O[5](C[5]C[6a]2N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|N<3>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]N)(N[5]O[5]){2|H<1>,4|C<3>}	O[5](C[5]C[6a]2N[5])(N[5]C[5]){1|N<3>,5|C<3>}	106.4030	0.000	1	106.4030	0.000	1	105.7310	0.251	4	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5,5]-3:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]N[5,5]C[6a])(O[5]C[5,5])	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]N[5,5]C[5a]C[5])(N[5]C[5])	N[5](C[5]N[5,5]C[6a])(O[5]C[5,5]){2|C<4>,3|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	O[5](C[5,5]N[5,5]C[5a]C[5])(N[5]C[5]){1|C<3>,1|N<2>,1|O<2>,2|C<4>,2|H<1>}	106.5870	0.000	1	106.5870	0.000	1	106.1425	0.395	2	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5,5]-3:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]N[5,5]C[6a])(O[5]C[5,5])	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]N[5,5]C[6a]O[5])(N[5]C[5])	N[5](C[5]N[5,5]C[6a])(O[5]C[5,5]){1|C<4>,1|O<2>,3|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	O[5](C[5,5]N[5,5]C[6a]O[5])(N[5]C[5]){2|C<4>,3|C<3>}	105.6980	0.000	1	105.6980	0.000	1	106.1425	0.395	2	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5,6]-3:C[6a]-3:N[5]-2:	C[5,5,6]-4:N[5]-2:	N[5](C[5]N[5,6]C[6a])(O[5]C[5,5,6])	C[5](N[5,6]C[5,5,6]C[6])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5,6]N[5,6]2S[5])(N[5]C[5])	N[5](C[5]N[5,6]C[6a])(O[5]C[5,5,6]){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	C[5](N[5,6]C[5,5,6]C[6])(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|C<4>,1|N<3>,1|S<2>,2|C<3>,2|H<1>}	O[5](C[5,5,6]N[5,6]2S[5])(N[5]C[5]){2|C<4>,3|C<3>}	104.7650	0.000	1	104.7650	0.000	1	104.7650	0.000	1	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5]-3:C[6]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6]N[5])(O[5]C[5,6])	C[5](N[5]C[5,6]C[6a])(C[6]C[6]2)(N[5]O[5])	O[5](C[5,6]C[6]2N[5])(N[5]C[5])	N[5](C[5]C[6]N[5])(O[5]C[5,6]){1|C<4>,4|C<3>}	C[5](N[5]C[5,6]C[6a])(C[6]C[6]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6]C[6]2N[5])(N[5]C[5]){1|H<1>,3|C<3>,3|C<4>}	106.4250	0.000	1	106.4250	0.000	1	106.4250	0.000	1	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5]-3:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5,6])	C[5](N[5]C[5,6]C[6a])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[6]2N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5,6]){1|C<4>,4|C<3>}	C[5](N[5]C[5,6]C[6a])(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6]C[6]2N[5])(N[5]C[5]){1|H<1>,3|C<3>,3|C<4>}	106.9490	0.000	1	106.9490	0.000	1	106.9490	0.000	1	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5]-3:C[6a]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]C[6a]N[5]C)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){1|C<4>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5]C[6a]N[5]C)(N[5]C[5]){4|C<3>}	106.3555	0.156	2	106.3555	0.024	2	105.9260	0.838	5	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5]-3:C[6a]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]N[5]CC)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){2|C<4>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]){2|C<4>,2|H<1>,4|C<3>}	O[5](C[5]N[5]CC)(N[5]C[5]){2|C<3>}	106.2365	0.759	2	105.6397	1.356	3	105.9260	0.838	5	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:3:2:	4:2:	C[5]-3:O[5]-2:	N[5]-3:C[6a]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]N[5])(O[5]C[5])	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]N[5]CC)(N[5]C[5])	N[5](C[5]C[6a]N[5])(O[5]C[5]){2|C<4>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]){4|C<3>,4|C<4>}	O[5](C[5]N[5]CC)(N[5]C[5]){2|C<3>}	104.4460	0.000	1	105.6397	1.356	3	105.9260	0.838	5	105.9270	0.568	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5])	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5]){1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<3>,2|C<4>}	108.4210	0.000	1	108.4210	0.000	1	108.4357	0.189	4	108.4357	0.189	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CF)(N[5]O[5])	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,1|F<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CF)(N[5]O[5]){1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>,1|F<1>}	109.0300	0.000	1	109.0300	0.000	1	108.4357	0.189	4	108.4357	0.189	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]){1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	107.9970	0.000	1	107.9970	0.000	1	108.4357	0.189	4	108.4357	0.189	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	3:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|O<1>,2|C<3>,2|H<1>}	O[5](C[5]C[5]O)(N[5]C[5]){1|C<3>,2|H<1>}	108.2950	0.000	1	108.2950	0.000	1	108.4357	0.189	4	108.4357	0.189	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CC)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]C[5]){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5]){2|C<3>,3|C<4>}	O[5](C[5]C[5]CC)(N[5]C[5]){1|C<3>,2|H<1>}	110.4400	0.000	1	110.4400	0.000	1	109.6900	1.125	2	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[5a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[5a]C[5])(O[5]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[5a]C[5])(O[5]C[5]){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5]HH)(N[5]O[5]){1|C<4>,2|C<3>,2|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,2|H<1>}	108.9400	0.000	1	108.9400	0.000	1	109.6900	1.125	2	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|H<1>,2|C<3>,3|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5]){1|C<4>,2|C<3>,3|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,2|C<4>}	109.1954	0.420	5	109.1954	0.176	5	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5])	O[5](C[5]C[5]CO)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<2>,2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5]){1|O<2>,2|H<1>,3|C<3>}	O[5](C[5]C[5]CO)(N[5]C[5]){1|C<3>,2|C<4>}	108.6240	0.000	1	108.6240	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5])	O[5](C[5]C[6a]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<2>,2|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]O[5]){1|O<2>,2|H<1>,3|C<3>}	O[5](C[5]C[6a]C[5]O)(N[5]C[5]){2|C<4>,3|C<3>}	109.0270	0.000	1	109.0270	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[3x6]C[5]H)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]){1|H<1>,2|C<3>,3|C<4>}	O[5](C[5]C[3x6]C[5]H)(N[5]C[5]){1|H<1>,2|C<3>,3|C<4>}	109.7950	0.000	1	109.7950	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]){1|H<1>,2|C<3>,3|C<4>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|H<1>,2|C<3>}	109.7390	0.231	2	109.7234	0.181	5	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]){1|H<1>,2|C<4>,3|C<3>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	109.1720	0.000	1	109.7234	0.181	5	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]){3|C<3>,3|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|H<1>,2|C<3>}	109.9835	0.480	2	109.7234	0.181	5	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[5]CO)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]){1|O<2>,2|H<1>,3|C<3>}	O[5](C[5]C[5]CO)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	108.4955	0.202	2	108.4955	0.041	2	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CC)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|C<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5]CC)(N[5]C[5]){1|C<3>,2|H<1>}	108.6480	0.000	1	108.6480	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|C<4>,2|C<3>,3|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,2|H<1>}	109.5647	0.334	10	109.6463	0.183	12	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,2|H<1>}	110.6030	0.000	1	109.6463	0.183	12	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){3|C<3>,3|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,2|H<1>}	109.5060	0.000	1	109.6463	0.183	12	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]CS)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O[5](C[5]C[5]CS)(N[5]C[5]){1|C<3>,2|H<1>}	109.5360	0.000	1	109.5360	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]C[6]C)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|C<4>,2|H<1>,3|C<3>}	O[5](C[5]C[5]C[6]C)(N[5]C[5]){1|N<3>,2|C<3>,3|H<1>}	108.9760	0.000	1	109.4330	0.418	2	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]C[6]C)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){2|C<3>,2|C<4>,2|H<1>}	O[5](C[5]C[5]C[6]C)(N[5]C[5]){1|C<3>,2|C<4>,3|H<1>}	109.8900	0.000	1	109.4330	0.418	2	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5]OP)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<2>,1|P<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|Cl<1>,1|H<1>,1|O<2>,1|P<4>,2|C<3>}	O[5](C[5]C[5]OP)(N[5]C[5]){1|C<3>,2|H<1>}	108.6330	0.000	1	108.6330	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5a]C[5]H)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){3|C<3>,3|H<1>}	O[5](C[5]C[5a]C[5]H)(N[5]C[5]){2|H<1>,3|C<3>}	108.5830	0.000	1	108.5830	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[5a]C[5]O)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|O<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){1|O<2>,2|H<1>,3|C<3>}	O[5](C[5]C[5a]C[5]O)(N[5]C[5]){1|O<2>,2|C<3>,2|H<1>}	108.9580	0.000	1	108.9580	0.000	1	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	3:4:2:	4:2:	C[5]-3:O[5]-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5])	O[5](C[5]C[6a]C[5]H)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]){3|C<3>,3|H<1>}	O[5](C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,3|C<3>}	109.4900	0.574	5	109.4900	0.330	5	109.3708	0.296	39	109.3864	0.314	41	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:1:	4:2:	C[5]-3:O[5]-2:	C[5,6,6]-4:N[5]-2:Br-1:	C[5,6,6]-4:N[5]-2:	N[5](C[5]C[5,6,6]Br)(O[5]C[5,6,6])	C[5](C[5,6,6]C[5,4x6]C[5,6,6]H)(N[5]O[5])(Br)	O[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5])	N[5](C[5]C[5,6,6]Br)(O[5]C[5,6,6]){2|C<4>,2|H<1>}	C[5](C[5,6,6]C[5,4x6]C[5,6,6]H)(N[5]O[5])(Br){1|H<1>,2|C<4>,2|N<3>}	O[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]){1|Br<1>,1|H<1>,1|O<2>,3|C<4>}	108.0100	0.000	1	108.0100	0.000	1	108.0100	0.000	1	107.5050	0.800	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:1:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:N[5]-2:Br-1:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]Br)(O[5]C[5,6])	C[5](C[5,6]C[5,6]2H)(N[5]O[5])(Br)	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])	N[5](C[5]C[5,6]Br)(O[5]C[5,6]){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(N[5]O[5])(Br){1|N<3>,2|C<4>,2|H<1>}	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]){1|Br<1>,2|C<4>,3|H<1>}	106.4140	0.000	1	106.4140	0.000	1	106.4140	0.000	1	107.5050	0.800	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:1:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:Br-1:	C[5]-4:N[5]-2:	N[5](C[5]C[5]Br)(O[5]C[5])	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(Br)	O[5](C[5]C[5]CN)(N[5]C[5])	N[5](C[5]C[5]Br)(O[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(Br){1|N<3>,3|C<3>}	O[5](C[5]C[5]CN)(N[5]C[5]){1|Br<1>,1|C<3>,1|H<1>}	107.1720	0.000	1	107.1720	0.000	1	107.1720	0.000	1	107.5050	0.800	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:1:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:O-1:	C[5]-4:N[5]-2:	N[5](C[5]C[5]O)(O[5]C[5])	C[5](C[5]C[5]HN)(N[5]O[5])(O)	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[5]O)(O[5]C[5]){1|C<4>,1|N<4>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]O[5])(O){1|C<4>,1|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|H<1>,1|N<4>,1|O<1>}	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	107.5050	0.800	4	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:3:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C)(O[5]C[5,5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(COO)	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])	N[5](C[5]C[5,5]C)(O[5]C[5,5]){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(COO){1|C<4>,1|N<3>,3|H<1>}	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	109.3930	0.000	1	109.3930	0.000	1	109.1125	0.157	2	109.1050	0.083	5	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:3:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:N[5]-2:C-3:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C)(O[5]C[5,5])	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO)	O[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[5])	N[5](C[5]C[5,5]C)(O[5]C[5,5]){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO){1|N<2>,2|C<3>,2|O<1>}	O[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[5]){1|H<1>,1|N<2>,1|N<3>,1|S<4>,3|C<3>}	108.8320	0.000	1	108.8320	0.000	1	109.1125	0.157	2	109.1050	0.083	5	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:3:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]HH)(N[5]O[5])(CNO)	O[5](C[5]C[6a]C[5]C)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5])(CNO){1|C<3>,1|C<4>}	O[5](C[5]C[6a]C[5]C)(N[5]C[5]){2|H<1>,3|C<3>}	108.9770	0.000	1	108.9770	0.000	1	109.1000	0.087	3	109.1050	0.083	5	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:3:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]HH)(N[5]O[5])(COO)	O[5](C[5]C[6a]C[5]H)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5])(COO){1|C<3>,1|H<1>}	O[5](C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,3|C<3>}	109.4370	0.000	1	109.4370	0.000	1	109.1000	0.087	3	109.1050	0.083	5	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:3:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO)	O[5](C[5]C[6a]C[5]H)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO){1|H<1>,3|C<3>}	O[5](C[5]C[6a]C[5]H)(N[5]C[5]){1|H<1>,4|C<3>}	108.8860	0.000	1	108.8860	0.000	1	109.1000	0.087	3	109.1050	0.083	5	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	3:2:	C[5]-3:O[5]-2:	C[5,6]-4:N[5]-2:C-4:	C[5]-3:N[5]-2:	N[5](C[5]C[5,6]C)(O[5]C[5])	C[5](C[5,6]C[5]C[6]2)(N[5]O[5])(CH3)	O[5](C[5]C[5,6]O)(N[5]C[5])	N[5](C[5]C[5,6]C)(O[5]C[5]){1|O<1>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(N[5]O[5])(CH3){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O[5](C[5]C[5,6]O)(N[5]C[5]){3|C<4>}	108.1080	0.000	1	108.1080	0.000	1	108.1080	0.000	1	108.1080	0.000	1	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[3x5]-4:N[5]-2:C-4:	C[3x5]-4:N[5]-2:	N[5](C[5]C[3x5]C)(O[5]C[3x5])	C[5](C[3x5]C[5,6a]C[3x5]C[5])(N[5]O[5])(CC3)	O[5](C[3x5]C[3x5]N[5]O[5])(N[5]C[5])	N[5](C[5]C[3x5]C)(O[5]C[3x5]){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[5](C[3x5]C[5,6a]C[3x5]C[5])(N[5]O[5])(CC3){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	O[5](C[3x5]C[3x5]N[5]O[5])(N[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	110.3650	0.000	2	110.3650	0.000	2	110.3650	0.000	2	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,5,6]-4:N[5]-2:C-4:	C[5,5,6]-4:N[5]-2:	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]O[5])(CC[5]HO)	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6]){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(N[5]O[5])(CC[5]HO){1|N<3>,2|C<4>,2|H<1>}	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]){1|C<3>,2|H<1>,3|C<4>}	109.2720	0.000	1	109.2720	0.000	1	109.2300	0.020	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,5,6]-4:N[5]-2:C-4:	C[5,5,6]-4:N[5]-2:	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]O[5])(CH3)	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6]){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(N[5]O[5])(CH3){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	109.0740	0.000	1	109.2090	0.036	2	109.2300	0.020	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,5,6]-4:N[5]-2:C-4:	C[5,5,6]-4:N[5]-2:	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]O[5])(CH3)	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])	N[5](C[5]C[5,5,6]C)(O[5]C[5,5,6]){2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(N[5]O[5])(CH3){1|N<3>,2|C<4>,2|H<1>}	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]){1|O<2>,2|H<1>,3|C<4>}	109.3440	0.000	1	109.2090	0.036	2	109.2300	0.020	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:N[5]-2:C-4:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C)(O[5]C[5,5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(CCHH)	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])	N[5](C[5]C[5,5]C)(O[5]C[5,5]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5])(CCHH){1|H<1>,1|O<1>,2|C<4>}	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	109.3080	0.000	1	109.3080	0.000	1	109.3080	0.000	1	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:N[5]-2:C-4:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]C)(O[5]C[5,6])	C[5](C[5,6]C[5,6]C[6]C)(N[5]O[5])(CH3)	O[5](C[5,6]C[5,6]C[6]O)(N[5]C[5])	N[5](C[5]C[5,6]C)(O[5]C[5,6]){1|O<2>,3|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]O[5])(CH3){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	O[5](C[5,6]C[5,6]C[6]O)(N[5]C[5]){2|H<1>,4|C<4>}	108.8410	0.000	1	108.8410	0.000	1	109.3163	1.619	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:N[5]-2:C-4:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]C)(O[5]C[5,6])	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5])(CCHH)	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])	N[5](C[5]C[5,6]C)(O[5]C[5,6]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5])(CCHH){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]){1|H<1>,1|O<1>,3|C<4>}	108.3500	0.000	1	108.3500	0.000	1	109.3163	1.619	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:N[5]-2:C-4:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]C)(O[5]C[5,6])	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5])(CH3)	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])	N[5](C[5]C[5,6]C)(O[5]C[5,6]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5])(CH3){1|H<1>,1|O<1>,2|C<4>}	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	110.7580	0.000	1	110.7580	0.000	1	109.3163	1.619	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:C-4:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]CH)(N[5]O[5])(CH3)	O[5](C[5]C[5]CH)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]O[5])(CH3){1|C<4>,1|H<1>}	O[5](C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	109.8915	0.128	2	109.8915	0.016	2	109.7157	0.101	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:C-4:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]HH)(N[5]O[5])(CC[6]HH)	O[5](C[5]C[6a]C[5]H)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5])(CC[6]HH){1|C<3>,1|H<1>}	O[5](C[5]C[6a]C[5]H)(N[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	109.3640	0.000	1	109.3640	0.000	1	109.7157	0.101	3	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:2:4:	4:2:	C[5]-3:O[5]-2:	C[5]-4:N[5]-2:S-4:	C[5]-4:N[5]-2:	N[5](C[5]C[5]S)(O[5]C[5])	C[5](C[5]C[5]HH)(N[5]O[5])(SCOO)	O[5](C[5]C[5]CC)(N[5]C[5])	N[5](C[5]C[5]S)(O[5]C[5]){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5])(SCOO){2|C<4>}	O[5](C[5]C[5]CC)(N[5]C[5]){1|S<4>,2|H<1>}	108.4915	0.076	2	108.4915	0.006	2	108.4915	0.006	2	109.4148	0.570	14	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	3:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5])	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]C[5,5]O)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	O[5](C[5]C[5,5]O)(N[5]C[5]){1|C<3>,1|C<4>,1|N<3>}	108.9895	0.209	2	108.9895	0.044	2	108.9580	0.025	3	109.5837	0.516	6	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	3:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5])	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]C[5,5]O)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5]){1|C<4>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	O[5](C[5]C[5,5]O)(N[5]C[5]){1|C<4>,2|C<3>}	108.8950	0.000	1	108.8950	0.000	1	108.9580	0.025	3	109.5837	0.516	6	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	3:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	S[5]-3:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]S[5])	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](S[5]C[5,5]O)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]S[5]){1|C<4>,1|O<1>,3|C<3>}	C[5](C[5,5]C[5]2S[5])(C[6a]C[6a]2)(N[5]O[5]){2|O<1>,4|C<3>,4|H<1>}	O[5](S[5]C[5,5]O)(N[5]C[5]){1|C<4>,2|C<3>}	110.2093	0.301	3	110.2093	0.091	3	110.2093	0.091	3	109.5837	0.516	6	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[3,5]-4:C[6a]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[3,5]C[6a])(O[5]C[5])	C[5](C[3,5]C[3]2C[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]C[3,5]C[6a]H)(N[5]C[5])	N[5](C[5]C[3,5]C[6a])(O[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[5](C[3,5]C[3]2C[5])(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,3|C<3>,6|H<1>}	O[5](C[5]C[3,5]C[6a]H)(N[5]C[5]){2|C<4>,3|C<3>}	108.9850	0.000	1	108.9850	0.000	1	108.9850	0.000	1	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[4,5]-4:C[6a]-3:N[5]-2:	C[4,5]-4:N[5]-2:	N[5](C[5]C[4,5]C[6a])(O[5]C[4,5])	C[5](C[4,5]C[4,5]S[4]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[4,5]C[4,5]C[4]H)(N[5]C[5])	N[5](C[5]C[4,5]C[6a])(O[5]C[4,5]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[4,5]C[4,5]S[4]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	O[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	110.4190	0.000	1	110.4190	0.000	1	110.4190	0.000	1	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5,6,6]-4:C[6a]-3:N[5]-2:	C[5,5,6,6]-4:N[5]-2:	N[5](C[5]C[5,5,6,6]C[6a])(O[5]C[5,5,6,6])	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5])	N[5](C[5]C[5,5,6,6]C[6a])(O[5]C[5,5,6,6]){6|C<3>}	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)(N[5]O[5]){2|O<2>,8|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]){7|C<3>}	110.3060	0.000	1	110.3060	0.000	1	110.6085	0.183	2	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5,6,6]-4:C[6a]-3:N[5]-2:	C[5,5,6,6]-4:N[5]-2:	N[5](C[5]C[5,5,6,6]C[6a])(O[5]C[5,5,6,6])	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]N[6a])(N[5]O[5])	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5])	N[5](C[5]C[5,5,6,6]C[6a])(O[5]C[5,5,6,6]){1|N<2>,5|C<3>}	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]N[6a])(N[5]O[5]){1|H<1>,8|C<3>}	O[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]){7|C<3>}	110.9110	0.000	1	110.9110	0.000	1	110.6085	0.183	2	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5,6]-4:C[6a]-3:N[5]-2:	C[5,5,6]-4:N[5]-2:	N[5](C[5]C[5,5,6]C[6a])(O[5]C[5,5,6])	C[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5])	N[5](C[5]C[5,5,6]C[6a])(O[5]C[5,5,6]){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)(N[5]O[5]){2|C<3>,3|C<4>,4|H<1>}	O[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]){1|C<3>,2|H<1>,3|C<4>}	109.6520	0.137	2	109.6520	0.019	2	109.6520	0.019	2	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]2H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]2H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	109.6820	0.000	1	109.6820	0.000	1	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]2H)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5]){2|C<4>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,5]2H)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	109.5440	0.000	1	109.5440	0.000	1	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	109.4480	0.000	1	109.4480	0.000	1	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[6a]N[5])(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,5]C[6a]N[5])(N[5]C[5]){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	109.1130	0.000	1	108.9400	0.025	3	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[6a]N[5])(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,1|O<2>,3|C<3>,4|H<1>}	O[5](C[5,5]C[5,5]C[6a]N[5])(N[5]C[5]){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	108.8535	0.074	2	108.9400	0.025	3	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]P[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[5]C)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|H<1>,1|P<4>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,5]P[5]H)(C[6a]C[6a]2)(N[5]O[5]){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	O[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]){1|C<3>,1|C<4>,1|P<4>,3|H<1>}	108.4340	0.000	1	108.4340	0.000	1	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]S[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|S<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]S[5]H)(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,2|O<1>,3|C<3>,3|H<1>}	O[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|S<4>}	110.4930	0.000	1	110.4930	0.000	1	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]S[5]S)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){1|S<3>,1|S<4>,4|C<3>}	C[5](C[5,5]C[5,5]S[5]S)(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,2|H<1>,2|O<1>,4|C<3>}	O[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[5]){1|N<2>,1|N<3>,1|S<3>,1|S<4>,3|C<3>}	110.4660	0.591	2	110.6607	0.288	3	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5])	C[5](C[5,5]C[5,5]S[5]S)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5,5]){2|S<4>,4|C<3>}	C[5](C[5,5]C[5,5]S[5]S)(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,2|H<1>,2|O<1>,4|C<3>}	O[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[5]){1|N<2>,1|N<3>,2|S<4>,3|C<3>}	111.0500	0.000	1	110.6607	0.288	3	109.6730	0.744	11	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[5,5]C[6a])(O[5]C[5])	C[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]C[5,5]CC)(N[5]C[5])	N[5](C[5]C[5,5]C[6a])(O[5]C[5]){1|O<2>,2|C<4>,3|C<3>}	C[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,1|N<2>,4|C<3>,4|H<1>}	O[5](C[5]C[5,5]CC)(N[5]C[5]){1|C<3>,1|C<4>,1|O<2>}	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]C[6a])(O[5]C[5,6])	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])	N[5](C[5]C[5,6]C[6a])(O[5]C[5,6]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,1|H<1>,3|O<2>,4|C<3>}	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	110.2960	0.000	1	109.6730	0.776	2	109.2858	0.807	9	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]C[6a])(O[5]C[5,6])	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])	N[5](C[5]C[5,6]C[6a])(O[5]C[5,6]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5]){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]){1|H<1>,2|O<2>,3|C<3>}	109.0500	0.000	1	109.6730	0.776	2	109.2858	0.807	9	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[5,6]C[6a])(O[5]C[5,6])	C[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5,6]N[5,6]H)(N[5]C[5])	N[5](C[5]C[5,6]C[6a])(O[5]C[5,6]){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,3|H<1>,4|C<3>}	O[5](C[5,6]C[5,6]N[5,6]H)(N[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	109.1751	0.940	7	109.1751	0.883	7	109.2858	0.807	9	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|H<1>,5|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){2|H<1>,6|C<3>}	O[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	109.2310	0.000	1	109.2310	0.000	1	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]2N[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|H<1>,1|N<3>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,2|H<1>,5|C<3>}	O[5](C[5,5]C[5]2N[5])(N[5]C[5]){1|O<1>,2|H<1>,4|C<3>}	109.1260	0.000	1	109.1260	0.000	1	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]2S[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|H<1>,1|S<2>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|S<2>,2|H<1>,5|C<3>}	O[5](C[5,5]C[5]2S[5])(N[5]C[5]){1|H<1>,1|O<1>,4|C<3>}	109.1847	0.174	3	109.1495	0.025	4	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]2S[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|H<1>,1|S<2>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|S<2>,5|C<3>}	O[5](C[5,5]C[5]2S[5])(N[5]C[5]){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	109.0440	0.000	1	109.1495	0.025	4	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]3)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,5]C[5]3)(N[5]C[5]){1|O<1>,2|H<1>,5|C<3>}	109.1410	0.000	1	109.2180	0.048	5	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]3)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|C<4>,5|C<3>}	O[5](C[5,5]C[5]3)(N[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	109.2210	0.000	1	109.2180	0.048	5	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]3)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|C<4>,5|C<3>}	O[5](C[5,5]C[5]3)(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	109.2427	0.303	3	109.2180	0.048	5	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]2N[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O[5](C[5,5]C[5]2N[5])(N[5]C[5]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	108.7850	0.000	1	108.7895	0.000	2	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]2N[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5]2N[5])(N[5]C[5]){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	108.7940	0.000	1	108.7895	0.000	2	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]3)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5]3)(N[5]C[5]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	109.8750	0.000	1	109.7425	0.035	2	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,5])	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,5]C[5]3)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,3|C<3>}	O[5](C[5,5]C[5]3)(N[5]C[5]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	109.6100	0.000	1	109.7425	0.035	2	109.2073	0.089	15	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	109.2940	0.000	1	109.2789	0.262	17	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	108.5345	0.378	2	109.2789	0.262	17	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	109.4005	0.451	6	109.2789	0.262	17	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|C<4>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	109.3050	0.063	3	109.2789	0.262	17	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|C<4>,5|C<3>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	109.6900	0.460	3	109.2789	0.262	17	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|C<4>,5|C<3>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	108.9950	0.853	2	109.2789	0.262	17	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]N[6])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|H<1>,1|N<3>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|N<3>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	109.8180	0.000	1	109.8180	0.000	1	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]S[6])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|H<1>,1|S<2>,4|C<3>}	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]O[5]){1|S<2>,2|H<1>,5|C<3>}	O[5](C[5,6]C[5]C[6]S[6])(N[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	108.8370	0.000	1	108.8370	0.000	1	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]2)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]O[5]){2|C<3>,2|C<4>,2|H<1>}	O[5](C[5,6]C[5]C[6]2)(N[5]C[5]){1|C<3>,2|C<4>,6|H<1>}	109.5090	0.000	1	109.5090	0.000	1	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5,6]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5,6])	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5,6]C[5]C[6]N[6])(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5,6]){1|N<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]O[5]){1|N<2>,2|H<1>,3|C<3>}	O[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	109.7670	0.000	1	109.7670	0.000	1	109.3177	0.247	21	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:3:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[6a]C[5])(O[5]C[5])	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]O[5])	O[5](C[5]C[5]CC)(N[5]C[5])	N[5](C[5]C[6a]C[5])(O[5]C[5]){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]O[5]){2|Cl<1>,1|C<4>,5|C<3>}	O[5](C[5]C[5]CC)(N[5]C[5]){1|H<1>,2|C<3>}	109.1085	0.484	2	109.1085	0.235	2	109.1085	0.235	2	109.4176	0.426	65	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:4:2:	4:2:	C[5]-3:O[5]-2:	C-4:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](CC[5a]C[6a]H)(C[5]C[5]CH)(N[5]O[5])	O[5](C[5]C[5]HH)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<4>,3|H<1>}	C[5](CC[5a]C[6a]H)(C[5]C[5]CH)(N[5]O[5]){2|H<1>}	O[5](C[5]C[5]HH)(N[5]C[5]){1|H<1>,2|C<4>}	109.3260	0.000	1	109.3260	0.000	1	109.3260	0.000	1	109.0550	0.147	2	108.1007	3.286	265	108.0424	3.243	305
960	818	976	5:SP2_SP2_SP2	N[5]	C[5]	O[5]	3:2:	4:4:2:	4:2:	C[5]-3:O[5]-2:	C[5]-4:C-4:N[5]-2:	C[5]-4:N[5]-2:	N[5](C[5]C[5]C)(O[5]C[5])	C[5](C[5]C[5]CH)(CC[6a]CH)(N[5]O[5])	O[5](C[5]C[5]HH)(N[5]C[5])	N[5](C[5]C[5]C)(O[5]C[5]){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(CC[6a]CH)(N[5]O[5]){2|H<1>}	O[5](C[5]C[5]HH)(N[5]C[5]){1|H<1>,2|C<4>}	108.7840	0.000	1	108.7840	0.000	1	108.7840	0.000	1	109.0550	0.147	2	108.1007	3.286	265	108.0424	3.243	305
960	818	987	5:SP2_SP-NON_SP2	N[5]	C[5]	P[5]	3:2:	2:2:3:	3:2:	C[5]-3:P[5]-2:	N[5]-2:P[5]-2:N-3:	N[5]-3:N[5]-2:	N[5](C[5]P[5]N)(P[5]N[5])	C[5](N[5]P[5])(P[5]N[5])(NSiC)	P[5](N[5]P[5]Si)(N[5]C[5])	N[5](C[5]P[5]N)(P[5]N[5]){1|Si<4>}	C[5](N[5]P[5])(P[5]N[5])(NSiC){1|Si<4>}	P[5](N[5]P[5]Si)(N[5]C[5]){1|N<3>}	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	116.6695	4.384	2	116.6695	4.384	2
960	818	987	5:SP2_SP-NON_SP2	N[5]	C[5]	P[5]	3:2:	3:2:2:	3:2:	C[5]-3:P[5]-2:	N-3:N[5]-2:P[5]-2:	N[5]-3:N[5]-2:	N[5](C[5]P[5]N)(P[5]N[5])	C[5](NC[6a]Si)(N[5]P[5])(P[5]N[5])	P[5](N[5]P[5]Si)(N[5]C[5])	N[5](C[5]P[5]N)(P[5]N[5]){1|Si<4>}	C[5](NC[6a]Si)(N[5]P[5])(P[5]N[5]){1|Si<4>}	P[5](N[5]P[5]Si)(N[5]C[5]){1|N<3>}	115.1890	0.000	1	115.1890	0.000	1	115.1890	0.000	1	115.1890	0.000	1	116.6695	4.384	2	116.6695	4.384	2
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,5]	Se[5]	3:2:	3:3:2:	3:2:	C[5,5]-3:Se[5]-2:	N[5,5]-3:N[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](C[5,5]N[5,5]N[5])(Se[5]C[5])	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(N[5]Se[5])	Se[5](C[5]N[5,5]N)(N[5]C[5,5])	N[5](C[5,5]N[5,5]N[5])(Se[5]C[5]){1|C<4>,1|N<2>,2|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(N[5]Se[5]){1|N<2>,2|C<3>}	Se[5](C[5]N[5,5]N)(N[5]C[5,5]){1|C<3>,1|N<3>}	105.4690	0.000	1	105.4690	0.000	1	105.4690	0.000	1	105.4690	0.000	1	105.4690	0.000	1	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:2:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[5]-2:N[6]-2:	N[5]-2:N[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]N[5])	C[5,6](C[5,6]C[6]N[5])(N[5]Se[5])(N[6]C[6])	Se[5](N[5]C[5,6])2	N[5](C[5,6]C[5,6]N[6])(Se[5]N[5]){2|C<3>}	C[5,6](C[5,6]C[6]N[5])(N[5]Se[5])(N[6]C[6]){1|N<2>,1|N<3>,1|O<1>}	Se[5](N[5]C[5,6])2{1|C<3>,1|N<2>}	106.7510	0.000	1	106.7510	0.000	1	106.7510	0.000	1	106.7510	0.000	1	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:C[6]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](C[5,6]C[5,6]C[6])(Se[5]N[5])	C[5,6](C[5,6]N[5]N[6])(C[6]N[6]O)(N[5]Se[5])	Se[5](N[5]C[5,6])2	N[5](C[5,6]C[5,6]C[6])(Se[5]N[5]){1|O<1>,2|N<2>}	C[5,6](C[5,6]N[5]N[6])(C[6]N[6]O)(N[5]Se[5]){1|C<3>}	Se[5](N[5]C[5,6])2{1|C<3>,1|N<2>}	106.7140	0.000	1	106.7140	0.000	1	106.7140	0.000	1	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	N[5]-2:S[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]S[5])	C[5,6](C[5,6]C[6]S[5])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](N[5]C[5,6])(S[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]S[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]C[6]S[5])(N[6]C[5,6]C)(N[5]Se[5]){1|Br<1>,1|C<3>,1|N<2>}	Se[5](N[5]C[5,6])(S[5]C[5,6]){1|C<3>,1|N<3>}	113.4115	0.173	2	113.6686	0.216	11	113.6686	0.216	11	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	N[5]-2:S[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]S[5])	C[5,6](C[5,6]C[6]S[5])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](N[5]C[5,6])(S[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]S[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]C[6]S[5])(N[6]C[5,6]C)(N[5]Se[5]){1|C<3>,1|C<4>,1|N<2>}	Se[5](N[5]C[5,6])(S[5]C[5,6]){1|C<3>,1|N<3>}	113.5190	0.392	2	113.6686	0.216	11	113.6686	0.216	11	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	N[5]-2:S[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]S[5])	C[5,6](C[5,6]C[6]S[5])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](N[5]C[5,6])(S[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]S[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]C[6]S[5])(N[6]C[5,6]C)(N[5]Se[5]){1|Cl<1>,1|C<3>,1|N<2>}	Se[5](N[5]C[5,6])(S[5]C[5,6]){1|C<3>,1|N<3>}	113.7849	0.533	7	113.6686	0.216	11	113.6686	0.216	11	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5])	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](Se[5]C[5,6])(N[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5]){1|Br<1>,1|C<3>,1|N<2>}	Se[5](Se[5]C[5,6])(N[5]C[5,6]){1|C<3>,1|N<3>}	115.5000	0.000	1	116.1088	0.289	10	116.1088	0.289	10	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5])	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](Se[5]C[5,6])(N[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5]){1|C<3>,1|H<1>,1|N<2>}	Se[5](Se[5]C[5,6])(N[5]C[5,6]){1|C<3>,1|N<3>}	116.2820	0.048	4	116.1088	0.289	10	116.1088	0.289	10	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5])	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](Se[5]C[5,6])(N[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5]){1|C<3>,1|I<1>,1|N<2>}	Se[5](Se[5]C[5,6])(N[5]C[5,6]){1|C<3>,1|N<3>}	116.8620	0.000	1	116.1088	0.289	10	116.1088	0.289	10	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5,6]	Se[5]	3:2:	3:3:2:	2:2:	C[5,6]-3:Se[5]-2:	C[5,6]-3:N[6]-3:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5])	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5])	Se[5](Se[5]C[5,6])(N[5]C[5,6])	N[5](C[5,6]C[5,6]N[6])(Se[5]Se[5]){1|C<4>,2|C<3>}	C[5,6](C[5,6]Se[5]C[6])(N[6]C[5,6]C)(N[5]Se[5]){1|Cl<1>,1|C<3>,1|N<2>}	Se[5](Se[5]C[5,6])(N[5]C[5,6]){1|C<3>,1|N<3>}	115.8995	0.674	4	116.1088	0.289	10	116.1088	0.289	10	114.4617	4.707	22	114.1264	7.078	23	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	2:3:	2:2:4:	2:2:	Se[5]-2:C[5]-3:	N[5]-2:N[5]-2:C-4:	Se[5]-2:N[5]-2:	N[5](Se[5]Se[5])(C[5]N[5]C)	C[5](N[5]Se[5])2(CH3)	Se[5](Se[5]N[5])(N[5]C[5])	N[5](Se[5]Se[5])(C[5]N[5]C)	C[5](N[5]Se[5])2(CH3)	Se[5](Se[5]N[5])(N[5]C[5]){1|C<4>}	114.8445	1.161	8	114.8445	1.348	8	114.8445	1.348	8	114.8445	1.348	8	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:2:1:	3:2:	C[5]-3:Se[5]-2:	C[5]-3:N[5]-2:H-1:	N[5]-3:N[5]-2:	N[5](C[5]C[5]H)(Se[5]N[5])	C[5](C[5]N[5]H)(N[5]Se[5])(H)	Se[5](N[5]C[5]C)(N[5]C[5])	N[5](C[5]C[5]H)(Se[5]N[5]){1|C<4>,1|H<1>}	C[5](C[5]N[5]H)(N[5]Se[5])(H){1|C<4>}	Se[5](N[5]C[5]C)(N[5]C[5]){2|H<1>}	111.1719	0.823	12	111.1719	0.678	12	111.1719	0.678	12	111.1719	0.678	12	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:2:2:	2:2:	C[5]-3:Se[5]-2:	C[5a]-3:N[5]-2:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5]C[5a]N[5])(Se[5]Se[5])	C[5](C[5a]C[5a]O[5a])(N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]C[5])	N[5](C[5]C[5a]N[5])(Se[5]Se[5]){1|C<3>,1|O<2>}	C[5](C[5a]C[5a]O[5a])(N[5]Se[5])2{1|H<1>,2|C<3>}	Se[5](Se[5]N[5])(N[5]C[5]){1|C<3>}	114.3576	0.719	16	114.3576	0.518	16	114.3576	0.518	16	114.5896	1.548	30	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:2:2:	2:2:	C[5]-3:Se[5]-2:	C[6a]-3:N[5]-2:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5]C[6a]N[5])(Se[5]Se[5])	C[5](C[6a]C[6a]2)(N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(Se[5]Se[5]){2|C<3>}	C[5](C[6a]C[6a]2)(N[5]Se[5])2{2|C<3>,2|C<4>}	Se[5](Se[5]N[5])(N[5]C[5]){1|C<3>}	113.6103	1.194	6	114.7427	3.104	12	114.8546	2.715	14	114.5896	1.548	30	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:2:2:	2:2:	C[5]-3:Se[5]-2:	C[6a]-3:N[5]-2:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5]C[6a]N[5])(Se[5]Se[5])	C[5](C[6a]C[6a]2)(N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(Se[5]Se[5]){2|C<3>}	C[5](C[6a]C[6a]2)(N[5]Se[5])2{2|C<3>,2|F<1>}	Se[5](Se[5]N[5])(N[5]C[5]){1|C<3>}	114.1105	0.590	2	114.7427	3.104	12	114.8546	2.715	14	114.5896	1.548	30	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:2:2:	2:2:	C[5]-3:Se[5]-2:	C[6a]-3:N[5]-2:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5]C[6a]N[5])(Se[5]Se[5])	C[5](C[6a]C[6a]2)(N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(Se[5]Se[5]){2|C<3>}	C[5](C[6a]C[6a]2)(N[5]Se[5])2{2|C<3>,2|H<1>}	Se[5](Se[5]N[5])(N[5]C[5]){1|C<3>}	116.7572	0.805	4	114.7427	3.104	12	114.8546	2.715	14	114.5896	1.548	30	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:2:2:	2:2:	C[5]-3:Se[5]-2:	C[6a]-3:N[5]-2:N[5]-2:	Se[5]-2:N[5]-2:	N[5](C[5]C[6a]N[5])(Se[5]Se[5])	C[5](C[6a]N[6a]2)(N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]C[5])	N[5](C[5]C[6a]N[5])(Se[5]Se[5]){2|N<2>}	C[5](C[6a]N[6a]2)(N[5]Se[5])2{2|C<3>}	Se[5](Se[5]N[5])(N[5]C[5]){1|C<3>}	115.5265	0.315	2	115.5265	0.099	2	114.8546	2.715	14	114.5896	1.548	30	113.8385	3.483	51	113.8152	5.429	75
960	818	997	5:SP2_SP2_SP3	N[5]	C[5]	Se[5]	3:2:	3:3:2:	3:2:	C[5]-3:Se[5]-2:	C[5,6]-3:C[6a]-3:N[5]-2:	N[5,6]-3:N[5]-2:	N[5](C[5]C[5,6]C[6a])(Se[5]N[5,6])	C[5](C[5,6]N[5,6]C[6])(C[6a]C[6a]2)(N[5]Se[5])	Se[5](N[5,6]C[5,6]C[6])(N[5]C[5])	N[5](C[5]C[5,6]C[6a])(Se[5]N[5,6]){4|C<3>}	C[5](C[5,6]N[5,6]C[6])(C[6a]C[6a]2)(N[5]Se[5]){3|H<1>,4|C<3>}	Se[5](N[5,6]C[5,6]C[6])(N[5]C[5]){1|H<1>,3|C<3>}	115.2550	0.000	1	115.2550	0.000	1	115.2550	0.000	1	115.2550	0.000	1	113.8385	3.483	51	113.8152	5.429	75
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5,6]	4:3:	4:2:1:	4:4:4:2:	N[5,6]-4:C[5]-3:	C[5]-4:N[5]-2:O-1:	C[5]-4:C[6]-4:C[6]-4:N[5]-2:	N[5](N[5,6]C[5]C[6]2)(C[5]C[5]O)	C[5](C[5]C[5]HO)(N[5]N[5,6])(O)	N[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(N[5]C[5])	N[5](N[5,6]C[5]C[6]2)(C[5]C[5]O){1|O<2>,2|C<4>,7|H<1>}	C[5](C[5]C[5]HO)(N[5]N[5,6])(O){2|C<4>,2|H<1>}	N[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(N[5]C[5]){1|O<1>,2|O<2>,5|H<1>}	107.6510	0.000	1	107.6510	0.000	1	107.6510	0.000	1	107.6510	0.000	1	107.6510	0.000	1	108.1150	0.522	8
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5]	3:4:	3:2:2:	5:2:4:4:	C[5]-3:N[5]-4:	C[6a]-3:O[5]-2:N[5]-2:	Si[5]-5:N[5]-2:C-4:C-4:	N[5](C[5]C[6a]O[5])(N[5]Si[5]CC)	C[5](C[6a]C[6a]2)(O[5]Si[5])(N[5]N[5])	N[5](Si[5]C[6a]O[5]HO)(N[5]C[5])(CH3)2	N[5](C[5]C[6a]O[5])(N[5]Si[5]CC){1|H<1>,1|O<2>,3|C<3>}	C[5](C[6a]C[6a]2)(O[5]Si[5])(N[5]N[5]){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[5](Si[5]C[6a]O[5]HO)(N[5]C[5])(CH3)2{3|C<3>}	108.3760	0.000	1	108.3760	0.000	1	108.4450	0.010	2	108.4450	0.010	2	108.1813	0.568	7	108.1150	0.522	8
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5]	3:4:	3:2:2:	5:2:4:4:	C[5]-3:N[5]-4:	C[6a]-3:O[5]-2:N[5]-2:	Si[5]-5:N[5]-2:C-4:C-4:	N[5](C[5]C[6a]O[5])(N[5]Si[5]CC)	C[5](C[6a]C[6a]2)(O[5]Si[5])(N[5]N[5])	N[5](Si[5]O[5]Br2O)(N[5]C[5])(CH3)2	N[5](C[5]C[6a]O[5])(N[5]Si[5]CC){2|Br<1>,1|O<2>,2|C<3>}	C[5](C[6a]C[6a]2)(O[5]Si[5])(N[5]N[5]){2|Br<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](Si[5]O[5]Br2O)(N[5]C[5])(CH3)2{1|C<3>}	108.5140	0.000	1	108.5140	0.000	1	108.4450	0.010	2	108.4450	0.010	2	108.1813	0.568	7	108.1150	0.522	8
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5]	3:4:	3:4:2:	4:2:4:4:	C[5]-3:N[5]-4:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-2:C-4:C-4:	N[5](C[5]C[6a]C[5])(N[5]C[5]CC)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]N[5])	N[5](C[5]C[5]CO)(N[5]C[5])(CH3)2	N[5](C[5]C[6a]C[5])(N[5]C[5]CC){1|H<1>,1|O<2>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]N[5]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5]CO)(N[5]C[5])(CH3)2{1|H<1>,2|C<3>}	108.6180	0.000	1	108.6180	0.000	1	108.6180	0.000	1	108.6180	0.000	1	108.1813	0.568	7	108.1150	0.522	8
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5]	4:3:	2:2:4:	5:2:4:4:	N[5]-4:C[5]-3:	O[5]-2:N[5]-2:C-4:	Si[5,5]-5:N[5]-2:C-4:C-4:	N[5](N[5]Si[5,5]CC)(C[5]O[5]C)	C[5](O[5]Si[5,5])(N[5]N[5])(CF3)	N[5](Si[5,5]C[6]N[5]O[5]2)(N[5]C[5])(CH3)2	N[5](N[5]Si[5,5]CC)(C[5]O[5]C){1|C<4>,1|N<3>,1|O<2>}	C[5](O[5]Si[5,5])(N[5]N[5])(CF3){1|N<3>,1|O<2>,3|C<4>}	N[5](Si[5,5]C[6]N[5]O[5]2)(N[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|N<2>,4|C<4>}	106.5730	0.000	1	106.5730	0.000	1	107.6977	1.064	3	107.6977	1.064	3	108.1813	0.568	7	108.1150	0.522	8
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5]	4:3:	2:2:4:	5:2:4:4:	N[5]-4:C[5]-3:	O[5]-2:N[5]-2:C-4:	Si[5,5]-5:N[5]-2:C-4:C-4:	N[5](N[5]Si[5,5]CC)(C[5]O[5]C)	C[5](O[5]Si[5,5])(N[5]N[5])(CH3)	N[5](Si[5,5]C[6a]N[5]O[5]2)(N[5]C[5])(CH3)2	N[5](N[5]Si[5,5]CC)(C[5]O[5]C){1|C<3>,1|N<4>,1|O<2>}	C[5](O[5]Si[5,5])(N[5]N[5])(CH3){1|C<3>,1|N<4>,1|O<2>,2|C<4>}	N[5](Si[5,5]C[6a]N[5]O[5]2)(N[5]C[5])(CH3)2{1|N<2>,3|C<3>,3|C<4>}	108.2600	0.481	2	108.2600	0.231	2	107.6977	1.064	3	107.6977	1.064	3	108.1813	0.568	7	108.1150	0.522	8
960	818	999	5:SP2_SP2_SP3	N[5]	C[5]	N[5]	4:3:	3:2:2:	6:2:4:4:	N[5]-4:C[5]-3:	C[6a]-3:O[5]-2:N[5]-2:	Si[5,5]-6:N[5]-2:C-4:C-4:	N[5](N[5]Si[5,5]CC)(C[5]C[6a]O[5])	C[5](C[6a]C[6a]2)(O[5]Si[5,5])(N[5]N[5])	N[5](Si[5,5]N[5]O[5]2FF)(N[5]C[5])(CH3)2	N[5](N[5]Si[5,5]CC)(C[5]C[6a]O[5]){1|N<4>,1|O<2>,2|C<3>,2|F<1>}	C[5](C[6a]C[6a]2)(O[5]Si[5,5])(N[5]N[5]){1|N<4>,1|O<2>,2|C<3>,2|C<4>,2|F<1>,2|H<1>}	N[5](Si[5,5]N[5]O[5]2FF)(N[5]C[5])(CH3)2{1|N<2>,2|C<3>,2|C<4>}	108.6680	0.000	1	108.6680	0.000	1	108.6680	0.000	1	108.6680	0.000	1	108.1813	0.568	7	108.1150	0.522	8
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	2:2:	S[5]-2:S[5]-2:	S[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](S[5]N[5])(S[5]S[5])	S[5](S[5]N[5]O)(N[5]S[5])	S[5](N[5]S[5])2	N[5](S[5]N[5])(S[5]S[5]){1|O<1>}	S[5](S[5]N[5]O)(N[5]S[5])	S[5](N[5]S[5])2{1|O<1>}	116.6400	0.000	1	116.6400	0.000	1	116.6400	0.000	1	116.6400	0.000	1	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,5a]-3:N[5]-2:	C[5,5a]-3:N[5]-2:	N[5](S[5]C[5,5a])2	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5])	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5])	N[5](S[5]C[5,5a])2{2|C<3>}	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5]){1|C<3>,1|H<1>,1|S<2>}	S[5](C[5,5a]C[5,5a]C[5a])(N[5]S[5]){1|C<3>,1|H<1>,1|S<2>}	118.4010	0.000	1	118.4010	0.000	1	117.3416	0.206	11	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,5a]-3:N[5]-2:	C[5,5a]-3:N[5]-2:	N[5](S[5]C[5,5a])2	S[5](C[5,5a]C[5,5a]N[5a])(N[5]S[5])	S[5](C[5,5a]C[5,5a]N[5a])(N[5]S[5])	N[5](S[5]C[5,5a])2{2|N<2>}	S[5](C[5,5a]C[5,5a]N[5a])(N[5]S[5]){1|N<2>,1|S<2>}	S[5](C[5,5a]C[5,5a]N[5a])(N[5]S[5]){1|N<2>,1|S<2>}	117.2357	0.303	10	117.2357	0.092	10	117.3416	0.206	11	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,6]-3:N[5]-2:	C[5,6]-3:N[5]-2:	N[5](S[5]C[5,6])2	S[5](C[5,6]C[5,6]C[6])(N[5]S[5])	S[5](C[5,6]C[5,6]C[6])(N[5]S[5])	N[5](S[5]C[5,6])2{2|C<3>}	S[5](C[5,6]C[5,6]C[6])(N[5]S[5]){1|O<1>,2|C<3>}	S[5](C[5,6]C[5,6]C[6])(N[5]S[5]){1|O<1>,2|C<3>}	115.4785	1.209	6	115.4785	1.463	6	115.4785	1.463	6	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a]-3:N[5]-2:	N[5](S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	N[5](S[5]C[5,6a])2{2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|C<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	114.3855	0.134	2	115.3571	1.316	16	115.3507	0.968	27	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a]-3:N[5]-2:	N[5](S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	N[5](S[5]C[5,6a])2{2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|H<1>,2|C<3>}	115.4959	1.162	14	115.3571	1.316	16	115.3507	0.968	27	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a]-3:N[5]-2:	N[5](S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5])	N[5](S[5]C[5,6a])2{1|C<3>,1|N<2>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]){2|C<3>}	114.4928	0.343	4	114.4928	0.117	4	115.3507	0.968	27	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	891	5:SP2_SP2_SP2	N[5]	S[5]	S[5]	2:2:	3:2:	3:2:	S[5]-2:S[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a]-3:N[5]-2:	N[5](S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5])	N[5](S[5]C[5,6a])2{2|N<2>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]){1|C<3>,1|N<2>}	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]){1|C<3>,1|N<2>}	115.8261	0.304	7	115.8261	0.093	7	115.3507	0.968	27	115.8658	1.548	44	115.8830	1.526	45	115.8830	1.526	45
960	891	997	5:SP2_SP2_SP3	N[5]	S[5]	Se[5]	2:2:	2:2:	2:2:	Se[5]-2:S[5]-2:	N[5]-2:N[5]-2:	Se[5]-2:N[5]-2:	N[5](Se[5]Se[5])(S[5]N[5])	S[5](N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]S[5])	N[5](Se[5]Se[5])(S[5]N[5])	S[5](N[5]Se[5])2	Se[5](Se[5]N[5])(N[5]S[5])	118.8610	0.758	2	118.8610	0.575	2	118.8610	0.575	2	118.8610	0.575	2	118.8610	0.575	2	118.8610	0.575	2
960	955	955	5:SP2_SP3_SP3	N[5]	P[5]	P[5]	4:4:	2:2:4:4:	2:2:4:4:	P[5]-4:P[5]-4:	Se[5]-2:N[5]-2:C-4:C-4:	Se[5]-2:N[5]-2:C-4:C-4:	N[5](P[5]Se[5]CC)2	P[5](Se[5]Se[5])(N[5]P[5])(CCCH)2	P[5](Se[5]Se[5])(N[5]P[5])(CCCH)2	N[5](P[5]Se[5]CC)2	P[5](Se[5]Se[5])(N[5]P[5])(CCCH)2{2|C<4>}	P[5](Se[5]Se[5])(N[5]P[5])(CCCH)2{2|C<4>}	126.0390	0.000	1	126.0390	0.000	1	126.0390	0.000	1	126.0390	0.000	1	117.4978	54.345	9	117.4978	54.345	9
960	955	955	5:SP2_SP3_SP3	N[5]	P[5]	P[5]	4:4:	2:2:4:4:	4:2:4:4:	P[5]-4:P[5]-4:	S[5]-2:N[5]-2:C-4:C-4:	In[5]-4:N[5]-2:C-4:C-4:	N[5](P[5]In[5]CC)(P[5]S[5]CC)	P[5](S[5]In[5])(N[5]P[5])(CCCH)2	P[5](In[5]S[5]ClP)(N[5]P[5])(CCCH)2	N[5](P[5]In[5]CC)(P[5]S[5]CC){1|Cl<1>,1|P<4>}	P[5](S[5]In[5])(N[5]P[5])(CCCH)2{1|Cl<1>,1|P<4>,2|C<4>}	P[5](In[5]S[5]ClP)(N[5]P[5])(CCCH)2{2|C<4>}	127.3095	0.340	2	127.3095	0.116	2	127.3095	0.116	2	127.3095	0.116	2	117.4978	54.345	9	117.4978	54.345	9
960	955	955	5:SP2_SP3_SP3	N[5]	P[5]	P[5]	4:4:	3:2:4:4:	2:2:4:4:	P[5]-4:P[5]-4:	P[5]-3:N[5]-2:C-4:C-4:	N[5]-2:P[5]-2:C-4:C-4:	N[5](P[5]P[5]CC)2	P[5](P[5]P[5]2)(N[5]P[5])(CCCH)2	P[5](N[5]P[5])(P[5]P[5])(CCCH)2	N[5](P[5]P[5]CC)2{1|P<3>}	P[5](P[5]P[5]2)(N[5]P[5])(CCCH)2{1|P<2>,1|P<4>,2|C<4>}	P[5](N[5]P[5])(P[5]P[5])(CCCH)2{1|P<3>,2|C<4>}	116.2190	0.402	2	116.2190	0.161	2	116.2190	0.161	2	116.2190	0.161	2	117.4978	54.345	9	117.4978	54.345	9
960	955	955	5:SP2_SP3_SP3	N[5]	P[5]	P[5]	4:4:	3:3:3:2:	3:3:3:2:	P[5]-4:P[5]-4:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-2:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-2:	N[5](P[5]C[6a]2C[5])2	P[5](C[6a]C[6a]2)2(C[5]C[5]2)(N[5]P[5])	P[5](C[6a]C[6a]2)2(C[5]C[5]H)(N[5]P[5])	N[5](P[5]C[6a]2C[5])2{1|C<4>,1|H<1>,8|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]2)(N[5]P[5]){1|Fe<10>,2|C<4>,5|H<1>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]H)(N[5]P[5]){1|C<4>,4|H<1>,6|C<3>}	110.1760	0.000	1	110.1760	0.000	1	110.1760	0.000	1	110.1760	0.000	1	117.4978	54.345	9	117.4978	54.345	9
960	955	955	5:SP2_SP3_SP3	N[5]	P[5]	P[5]	4:4:	3:3:3:2:	4:2:4:4:	P[5]-4:P[5]-4:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-2:	B[5]-4:N[5]-2:C-4:C-4:	N[5](P[5]C[6a]2C[5])(P[5]B[5]CC)	P[5](C[6a]C[6a]2)2(C[5]B[5]C)(N[5]P[5])	P[5](B[5]C[5]HH)(N[5]P[5])(CCCH)2	N[5](P[5]C[6a]2C[5])(P[5]B[5]CC){2|H<1>,5|C<3>}	P[5](C[6a]C[6a]2)2(C[5]B[5]C)(N[5]P[5]){2|C<4>,4|C<3>,6|H<1>}	P[5](B[5]C[5]HH)(N[5]P[5])(CCCH)2{3|C<3>}	111.2115	0.665	2	111.2115	0.443	2	111.2115	0.443	2	111.2115	0.443	2	117.4978	54.345	9	117.4978	54.345	9
960	955	955	5:SP2_SP3_SP3	N[5]	P[5]	P[5]	4:4:	3:3:4:2:	3:3:4:2:	P[5]-4:P[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-2:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-2:	N[5](P[5]C[6a]2C[5])2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]P[5])	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]P[5])	N[5](P[5]C[6a]2C[5])2{4|H<1>,8|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]P[5]){6|C<3>,6|H<1>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]P[5]){6|C<3>,6|H<1>}	111.7850	0.000	1	111.7850	0.000	1	111.7850	0.000	1	111.7850	0.000	1	117.4978	54.345	9	117.4978	54.345	9
960	955	959	5:SP2_SP3_SP3	N[5]	P[5]	S[5]	4:4:	3:3:3:2:	3:2:1:1:	P[5]-4:S[5]-4:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:N[5]-2:O-1:O-1:	N[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5])(O)2	N[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO){6|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5]){2|O<1>,5|H<1>,6|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5])(O)2{1|H<1>,4|C<3>}	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1
960	959	959	5:SP2_SP3_SP3	N[5]	S[5]	S[5]	4:4:	3:2:1:1:	3:2:1:1:	S[5]-4:S[5]-4:	C[5,6a]-3:N[5]-2:O-1:O-1:	C[5,6a]-3:N[5]-2:O-1:O-1:	N[5](S[5]C[5,6a]OO)2	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(O)2	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(O)2	N[5](S[5]C[5,6a]OO)2{2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(O)2{1|H<1>,2|C<3>,2|O<1>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(O)2{1|H<1>,2|C<3>,2|O<1>}	114.8580	0.047	2	114.8580	0.002	2	114.8580	0.002	2	114.8580	0.002	2	114.8580	0.002	2	114.8580	0.002	2
960	959	994	5:SP2_SP-NON_SP3	N[5]	S[5]	I[5]	4:2:	3:2:4:1:	3:2:	S[5]-4:I[5]-2:	C[5,6a]-3:N[5]-2:C-4:O-1:	C[5,6a]-3:N[5]-2:	N[5](S[5]C[5,6a]CO)(I[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O)	I[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])	N[5](S[5]C[5,6a]CO)(I[5]C[5,6a]){2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O){1|H<1>,2|C<3>}	I[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1	114.8790	0.000	1
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	2:2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]N[5])2	N[5](N[5]N[5])2	N[5](N[5]N[5])2	N[5](N[5]N[5])2	N[5](N[5]N[5])2	N[5](N[5]N[5])2	108.0028	0.340	38	108.0028	0.115	38	108.0028	0.115	38	108.0028	0.115	38	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	3:2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]C)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]N[5]C)(N[5]N[5])	109.4547	0.351	19	109.4193	0.127	78	109.5435	0.145	200	109.5702	0.288	201	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	3:2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]C)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<4>}	N[5](N[5]C[5])(N[5]N[5]){1|C<4>}	N[5](C[5]N[5]C)(N[5]N[5])	109.4078	0.360	59	109.4193	0.127	78	109.5435	0.145	200	109.5702	0.288	201	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	3:2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]H)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|H<1>}	N[5](N[5]C[5])(N[5]N[5]){1|H<1>}	N[5](C[5]N[5]H)(N[5]N[5])	109.5273	0.220	6	109.5273	0.048	6	109.5435	0.145	200	109.5702	0.288	201	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	3:2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]N)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<2>}	N[5](N[5]C[5])(N[5]N[5]){1|N<2>}	N[5](C[5]N[5]N)(N[5]N[5])	109.5944	0.371	69	109.6279	0.147	116	109.5435	0.145	200	109.5702	0.288	201	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	3:2:	N[5]-2:N[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]N)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	N[5](C[5]N[5]N)(N[5]N[5])	109.6771	0.400	47	109.6279	0.147	116	109.5435	0.145	200	109.5702	0.288	201	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	2:2:	3:2:	N[5]-2:N[5]-2:	N[5]-2:P[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]P[5])	N[5](N[5]N[5])(P[5]C[5])	N[5](C[5]P[5]H)(N[5]N[5])	N[5](N[5]C[5])(N[5]P[5]){1|H<1>}	N[5](N[5]N[5])(P[5]C[5]){1|H<1>}	N[5](C[5]P[5]H)(N[5]N[5])	114.9020	0.000	1	114.9020	0.000	1	114.9020	0.000	1	109.5702	0.288	201	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]C[5]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]C[5]N[5])(N[5]N[5]){1|C<3>,1|N<3>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	109.7518	0.245	4	109.7518	0.060	4	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]C[5a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]C[5a]N[5])(N[5]N[5]){1|C<3>,1|N<2>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	109.6214	1.208	26	109.6214	1.460	26	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]C[6]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]C[6]N[5])(N[5]N[5]){2|C<3>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	109.5301	0.414	46	109.5301	0.171	46	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]C[6a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]C[6a]N[5])(N[5]N[5]){1|C<3>,1|N<2>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	109.4857	0.386	4	109.4114	0.579	44	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]C[6a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]C[6a]N[5])(N[5]N[5]){2|C<3>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	109.4014	0.802	39	109.4114	0.579	44	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]C[6a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	N[5](C[5]C[6a]N[5])(N[5]N[5]){2|N<2>}	N[5](N[5]C[5])(N[5]N[5]){1|C<3>}	109.5030	0.000	1	109.4114	0.579	44	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]2)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	N[5](C[5]N[5]2)(N[5]N[5]){2|C<3>}	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	109.5115	0.368	2	109.5115	0.136	2	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	N[5](C[5]N[5a]N[5])(N[5]N[5]){1|C<3>,1|N<2>}	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	109.8410	0.367	28	109.8487	0.145	34	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	N[5](C[5]N[5a]N[5])(N[5]N[5]){2|C<3>}	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	109.8675	0.460	4	109.8487	0.145	34	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5a]N[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	N[5](C[5]N[5a]N[5])(N[5]N[5]){2|N<2>}	N[5](N[5]C[5])(N[5]N[5]){1|N<3>}	109.9185	0.722	2	109.8487	0.145	34	109.5867	0.505	156	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	2:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-2:P[5]-2:	N[5](N[5]C[5])(N[5]P[5])	N[5](C[5]C[3x6]P[5])(N[5]N[5])	N[5](N[5]N[5])(P[5]C[5])	N[5](N[5]C[5])(N[5]P[5]){1|C<4>}	N[5](C[5]C[3x6]P[5])(N[5]N[5]){3|C<4>}	N[5](N[5]N[5])(P[5]C[5]){1|C<4>}	114.8000	0.000	1	114.8000	0.000	1	114.8000	0.000	1	109.6199	0.675	157	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5,6]-3:N[5]-2:	C[5,6]-3:N[5]-2:	N[5](N[5]C[5,6])2	N[5](C[5,6]C[5,6]C[6])(N[5]N[5])	N[5](C[5,6]C[5,6]C[6])(N[5]N[5])	N[5](N[5]C[5,6])2{2|C<2>}	N[5](C[5,6]C[5,6]C[6])(N[5]N[5]){2|C<2>}	N[5](C[5,6]C[5,6]C[6])(N[5]N[5]){2|C<2>}	105.9230	0.000	1	111.5083	29.336	3	111.5083	29.336	3	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5,6]-3:N[5]-2:	C[5,6]-3:N[5]-2:	N[5](N[5]C[5,6])2	N[5](C[5,6]C[5,6]C[6])(N[5]N[5])	N[5](C[5,6]C[5,6]C[6])(N[5]N[5])	N[5](N[5]C[5,6])2{2|C<3>}	N[5](C[5,6]C[5,6]C[6])(N[5]N[5]){1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6])(N[5]N[5]){1|O<1>,2|C<3>}	114.3010	3.446	2	111.5083	29.336	3	111.5083	29.336	3	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5,6a]-3:N[5]-2:	C[5,6a]-3:N[5]-2:	N[5](N[5]C[5,6a])2	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])	N[5](C[5,6a]C[5,6a]N[6a])(N[5]N[5])	N[5](N[5]C[5,6a])2{1|C<3>,1|N<3>}	N[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]){1|O<1>,2|N<3>}	N[5](C[5,6a]C[5,6a]N[6a])(N[5]N[5]){1|C<4>,2|C<3>}	112.1509	0.933	15	112.1509	0.871	15	112.1509	0.871	15	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]2)(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{1|C<3>,1|N<3>}	N[5](C[5]C[5]2)(N[5]N[5]){1|N<2>,2|N<3>}	N[5](C[5]C[5]N)(N[5]N[5]){1|C<3>}	111.5870	0.000	1	111.5870	0.000	1	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]C)(N[5]N[5])	N[5](C[5]C[5]C)(N[5]N[5])	N[5](N[5]C[5])2{1|C<2>,1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5]){1|C<2>}	N[5](C[5]C[5]C)(N[5]N[5]){1|C<3>}	111.0990	0.570	2	111.2793	0.246	10	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]C)(N[5]N[5])	N[5](C[5]C[5]C)(N[5]N[5])	N[5](N[5]C[5])2{2|C<2>}	N[5](C[5]C[5]C)(N[5]N[5]){1|C<2>}	N[5](C[5]C[5]C)(N[5]N[5]){1|C<2>}	111.3244	0.509	8	111.2793	0.246	10	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]C)(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{1|C<3>,1|N<3>}	N[5](C[5]C[5]C)(N[5]N[5]){1|N<3>}	N[5](C[5]C[5]N)(N[5]N[5]){1|C<3>}	111.7340	0.000	1	111.7340	0.000	1	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]C[6])(N[5]N[5])	N[5](C[5]C[5]C[6])(N[5]N[5])	N[5](N[5]C[5])2{2|C<3>}	N[5](C[5]C[5]C[6])(N[5]N[5]){1|C<3>,2|C<2>}	N[5](C[5]C[5]C[6])(N[5]N[5]){1|C<3>,2|C<2>}	111.9715	5.362	2	111.9715	28.751	2	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]H)(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{1|H<1>,1|N<3>}	N[5](C[5]C[5]H)(N[5]N[5]){1|N<3>}	N[5](C[5]C[5]N)(N[5]N[5]){1|H<1>}	111.0760	0.000	1	111.0760	0.000	1	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]N)(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{1|N<2>,1|N<3>}	N[5](C[5]C[5]N)(N[5]N[5]){1|N<2>}	N[5](C[5]C[5]N)(N[5]N[5]){1|N<3>}	111.8240	0.615	2	111.4645	0.291	6	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]N)(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{2|N<3>}	N[5](C[5]C[5]N)(N[5]N[5]){1|N<3>}	N[5](C[5]C[5]N)(N[5]N[5]){1|N<3>}	111.2848	0.478	4	111.4645	0.291	6	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5]P)(N[5]N[5])	N[5](C[5]C[5]P)(N[5]N[5])	N[5](N[5]C[5])2{2|P<4>}	N[5](C[5]C[5]P)(N[5]N[5]){1|P<4>}	N[5](C[5]C[5]P)(N[5]N[5]){1|P<4>}	111.3960	0.325	2	111.3960	0.106	2	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5a]C[5])(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{1|C<3>,1|N<2>}	N[5](C[5]C[5a]C[5])(N[5]N[5]){3|N<2>}	N[5](C[5]C[5]N)(N[5]N[5]){1|C<3>}	111.5140	0.000	1	111.2100	0.185	2	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]C[5])2	N[5](C[5]C[5a]C[5])(N[5]N[5])	N[5](C[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])2{1|C<3>,1|N<3>}	N[5](C[5]C[5a]C[5])(N[5]N[5]){1|N<3>,2|N<2>}	N[5](C[5]C[5]N)(N[5]N[5]){1|C<3>}	110.9060	0.000	1	111.2100	0.185	2	111.4053	1.411	25	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](N[5]C[5])(N[5]N[5])	N[5](C[5]N[5]O)(N[5]N[5])	N[5](N[5]C[5]N)(N[5]N[5])	N[5](N[5]C[5])(N[5]N[5]){1|N<3>,1|O<1>}	N[5](C[5]N[5]O)(N[5]N[5]){1|N<3>}	N[5](N[5]C[5]N)(N[5]N[5]){1|O<1>}	111.4602	0.187	6	111.4602	0.035	6	111.4602	0.035	6	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	960	5:SP2_SP2_SP2	N[5]	N[5]	N[5]	2:2:	3:2:	3:2:	N[5]-2:N[5]-2:	N[5]-3:N[5]-2:	N[5]-3:N[5]-2:	N[5](N[5]N[5])2	N[5](N[5]N[5]H)(N[5]N[5])	N[5](N[5]N[5]N)(N[5]N[5])	N[5](N[5]N[5])2{1|H<1>,1|N<2>}	N[5](N[5]N[5]H)(N[5]N[5]){1|N<2>}	N[5](N[5]N[5]N)(N[5]N[5]){1|H<1>}	111.2772	0.395	5	111.2772	0.156	5	111.2772	0.156	5	111.6124	2.107	54	109.7002	1.314	450	109.7002	1.314	450
960	960	987	5:SP2_SP-NON_SP2	N[5]	N[5]	P[5]	2:2:	2:2:	3:2:	N[5]-2:P[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]N[5])(P[5]C[5])	N[5](N[5]C[5])(N[5]P[5])	P[5](C[5]C[3x6]N[5])(N[5]N[5])	N[5](N[5]N[5])(P[5]C[5]){1|C<4>}	N[5](N[5]C[5])(N[5]P[5]){1|C<4>}	P[5](C[5]C[3x6]N[5])(N[5]N[5]){3|C<4>}	112.3870	0.000	1	112.3870	0.000	1	112.1785	0.087	2	112.1785	0.087	2	112.1785	0.087	2	112.1785	0.087	2
960	960	987	5:SP2_SP-NON_SP2	N[5]	N[5]	P[5]	2:2:	2:2:	3:2:	N[5]-2:P[5]-2:	N[5]-2:N[5]-2:	C[5]-3:N[5]-2:	N[5](N[5]N[5])(P[5]C[5])	N[5](N[5]C[5])(N[5]P[5])	P[5](C[5]N[5]H)(N[5]N[5])	N[5](N[5]N[5])(P[5]C[5]){1|H<1>}	N[5](N[5]C[5])(N[5]P[5]){1|H<1>}	P[5](C[5]N[5]H)(N[5]N[5])	111.9700	0.000	1	111.9700	0.000	1	112.1785	0.087	2	112.1785	0.087	2	112.1785	0.087	2	112.1785	0.087	2
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5,6]-3:N[5]-2:	C[5,6]-3:N[5]-2:	N[5](Se[5]C[5,6])(N[5]C[5,6])	N[5](C[5,6]C[5,6]C[6])(N[5]Se[5])	Se[5](C[5,6]C[5,6]C[6])(N[5]N[5])	N[5](Se[5]C[5,6])(N[5]C[5,6]){2|C<4>}	N[5](C[5,6]C[5,6]C[6])(N[5]Se[5]){1|H<1>,3|C<4>}	Se[5](C[5,6]C[5,6]C[6])(N[5]N[5]){2|C<4>,2|H<1>}	110.7305	0.066	2	110.7305	0.004	2	110.7305	0.004	2	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](Se[5]C[5])(N[5]C[5])	N[5](C[5]C[3]C[5])(N[5]Se[5])	Se[5](C[5]C[5]C)(N[5]N[5])	N[5](Se[5]C[5])(N[5]C[5]){2|C<4>}	N[5](C[5]C[3]C[5])(N[5]Se[5]){1|H<1>,3|C<4>}	Se[5](C[5]C[5]C)(N[5]N[5]){1|C<4>}	109.7940	0.000	1	109.7940	0.000	1	110.7098	0.161	16	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](Se[5]C[5])(N[5]C[5])	N[5](C[5]C[5]2)(N[5]Se[5])	Se[5](C[5]C[5]C)(N[5]N[5])	N[5](Se[5]C[5])(N[5]C[5]){1|C<3>,1|C<4>}	N[5](C[5]C[5]2)(N[5]Se[5]){1|C<3>,1|C<4>,1|N<2>}	Se[5](C[5]C[5]C)(N[5]N[5]){1|C<3>}	110.2360	0.144	2	110.2360	0.021	2	110.7098	0.161	16	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](Se[5]C[5])(N[5]C[5])	N[5](C[5]C[5a]C[5])(N[5]Se[5])	Se[5](C[5]C[5]H)(N[5]N[5])	N[5](Se[5]C[5])(N[5]C[5]){1|C<3>,1|H<1>}	N[5](C[5]C[5a]C[5])(N[5]Se[5]){1|C<3>,1|H<1>,1|S<2>}	Se[5](C[5]C[5]H)(N[5]N[5]){1|C<3>}	111.0810	0.000	1	111.0810	0.000	1	110.7098	0.161	16	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](Se[5]C[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(N[5]Se[5])	Se[5](C[5]C[5]C)(N[5]N[5])	N[5](Se[5]C[5])(N[5]C[5]){1|C<3>,1|C<4>}	N[5](C[5]C[6a]C[5])(N[5]Se[5]){1|C<4>,2|C<3>}	Se[5](C[5]C[5]C)(N[5]N[5]){1|C<3>}	110.8458	0.283	10	110.8238	0.077	11	110.7098	0.161	16	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](Se[5]C[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(N[5]Se[5])	Se[5](C[5]C[5]C)(N[5]N[5])	N[5](Se[5]C[5])(N[5]C[5]){2|C<3>}	N[5](C[5]C[6a]C[5])(N[5]Se[5]){3|C<3>}	Se[5](C[5]C[5]C)(N[5]N[5]){1|C<3>}	110.6040	0.000	1	110.8238	0.077	11	110.7098	0.161	16	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
960	960	997	5:SP2_SP2_SP3	N[5]	N[5]	Se[5]	2:2:	3:2:	3:2:	Se[5]-2:N[5]-2:	C[5]-3:N[5]-2:	C[5]-3:N[5]-2:	N[5](Se[5]C[5])(N[5]C[5])	N[5](C[5]C[6a]C[5])(N[5]Se[5])	Se[5](C[5]C[5]H)(N[5]N[5])	N[5](Se[5]C[5])(N[5]C[5]){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(N[5]Se[5]){1|H<1>,2|C<3>}	Se[5](C[5]C[5]H)(N[5]N[5]){1|C<3>}	110.9480	0.000	1	110.9480	0.000	1	110.7098	0.161	16	110.7121	0.143	18	110.7121	0.143	18	110.7121	0.143	18
961	138	622	6:SP3_SP2_SP3	S[6]	N[3,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[3,6]-3:O[6]-2:O-1:O-1:	C[3,6]-4:C[3]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[3,6]OO)	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2{2|H<1>,3|C<3>}	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO){2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[3,6]OO){1|H<1>,2|C<3>,2|C<4>}	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1	106.0960	0.000	1
961	138	622	6:SP3_SP3_SP3	S[6]	N[3,6]	O[6]	3:2:1:1:	4:4:4:	4:4:	N[3,6]-3:O[6]-2:O-1:O-1:	C[3,5,6]-4:C[3,5]-4:S[6]-4:	C[6]-4:S[6]-4:	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO)	O[6](C[6]C[5,6]HH)(S[6]N[3,6]OO)	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2{1|C<3>,1|C<4>,4|H<1>}	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O[6](C[6]C[5,6]HH)(S[6]N[3,6]OO){1|H<1>,1|O<2>,2|C<4>}	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1
961	138	863	0:SP3_SP2_SP3	S[6]	N[3,6]	O	3:2:1:1:	4:4:4:	4:	N[3,6]-3:O[6]-2:O-1:O-1:	C[3,5,6]-4:C[3,5]-4:S[6]-4:	S[6]-4:	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO)	O(S[6]N[3,6]O[6]O)	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2{1|C<3>,1|C<4>,4|H<1>}	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(S[6]N[3,6]O[6]O)	107.9185	3.368	2	107.9185	11.343	2	107.9185	11.343	2	107.9922	6.223	4	107.9922	6.223	4	107.9922	6.223	4
961	138	863	0:SP3_SP2_SP3	S[6]	N[3,6]	O	3:2:1:1:	4:4:4:	4:	N[3,6]-3:O[6]-2:O-1:O-1:	C[3,6]-4:C[3]-4:S[6]-4:	S[6]-4:	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO)	O(S[6]N[3,6]O[6]O)	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2{2|H<1>,3|C<3>}	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO){2|C<3>}	O(S[6]N[3,6]O[6]O)	108.0660	2.703	2	108.0660	7.304	2	108.0660	7.304	2	107.9922	6.223	4	107.9922	6.223	4	107.9922	6.223	4
961	466	466	6:SP3_SP3_SP3	S[6]	C[6,6]	C[6]	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:H-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(S[6]C[6]OO)(H)	C[6](S[6]C[6,6]OO)(C[6]O[6]HH)(H)2	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O)2{2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(S[6]C[6]OO)(H){2|C<4>,2|O<2>,4|H<1>}	C[6](S[6]C[6,6]OO)(C[6]O[6]HH)(H)2{1|H<1>,2|C<4>}	102.3475	0.062	2	102.3475	0.004	2	102.3475	0.004	2	102.3475	0.004	2	102.3475	0.004	2	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6,6]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[6,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6,6]-4:H-1:H-1:	C[6]-4:C[6]-4:S[6]-4:S[6]-4:	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)(O)2	C[6](S[6]C[6,6]OO)(C[6,6]C[6]3)(H)2	C[6,6](C[6]C[6]HH)2(S[6]C[6]OO)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)(O)2{2|O<1>,4|H<1>,5|C<4>}	C[6](S[6]C[6,6]OO)(C[6,6]C[6]3)(H)2{2|C<4>,3|S<4>,6|H<1>}	C[6,6](C[6]C[6]HH)2(S[6]C[6]OO)2{1|N<3>,4|H<1>,5|C<4>}	105.7142	0.826	6	105.7142	0.682	6	105.7142	0.682	6	105.7142	0.682	6	105.7142	0.682	6	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	3:4:3:1:	4:4:3:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	100.4940	0.000	1	100.4940	0.000	1	100.6515	0.050	2	100.6515	0.050	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	3:4:3:1:	4:4:3:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	100.8090	0.000	1	100.8090	0.000	1	100.6515	0.050	2	100.6515	0.050	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:3:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:C[6]-3:H-1:H-1:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[6]CH)(S[6]C[6]OO)(H)2	C[6](S[6]C[6]OO)(C[6]C[6]H)(H)2	S[6](C[6]C[6]HH)2(O)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(S[6]C[6]OO)(H)2{1|C<3>,1|F<1>,2|H<1>}	C[6](S[6]C[6]OO)(C[6]C[6]H)(H)2{1|C<4>,1|F<1>,2|H<1>}	101.5250	0.000	1	101.5250	0.000	1	101.7385	0.091	2	101.7385	0.091	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:3:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:C[6]-3:H-1:H-1:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	C[6](S[6]C[6]OO)(C[6]C[6]O)(H)2	S[6](C[6]C[6]HH)2(O)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,4|H<1>}	C[6](S[6]C[6]OO)(C[6]C[6]O)(H)2{1|C<4>,4|H<1>}	101.9520	0.000	1	101.9520	0.000	1	101.7385	0.091	2	101.7385	0.091	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:3:4:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:C[6]-3:C-4:H-1:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]O[6]CH)(S[6]C[6]OO)(H)2	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]O[6]CH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H){1|C<4>,2|H<1>}	101.9730	0.000	1	101.9730	0.000	1	101.9730	0.000	1	101.9730	0.000	1	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)(O)2	C[6](C[5,6]C[5]C[6]N[5])(S[6]C[6]OO)(H)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)(O)2{1|N<4>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(S[6]C[6]OO)(H)2{3|C<4>,8|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,4|H<1>}	101.8110	0.000	1	101.8110	0.000	1	101.8110	0.000	1	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6,6]HH)2(O)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	S[6](C[6]C[6,6]HH)2(O)2{2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	106.3320	0.000	1	107.1823	0.552	3	107.1823	0.552	3	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6,6]HH)2(O)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	S[6](C[6]C[6,6]HH)2(O)2{2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|C<4>,2|N<3>,5|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|C<4>,2|N<3>,5|H<1>}	107.5080	0.000	1	107.1823	0.552	3	107.1823	0.552	3	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6,6]HH)2(O)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	S[6](C[6]C[6,6]HH)2(O)2{2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	107.7070	0.000	1	107.1823	0.552	3	107.1823	0.552	3	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)(O)2	C[6](C[6,6]N[6,6]C[6]H)(S[6]C[6]OO)(H)2	C[6](C[6]N[6,6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)(O)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|O<2>,3|C<4>,3|H<1>}	C[6](C[6]N[6,6]HH)(S[6]C[6]OO)(H)2{2|C<4>,2|H<1>}	99.6016	0.000	1	99.6016	0.000	1	99.6016	0.000	1	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:F-1:F-1:	S[6]-4:S[6]-4:Br-1:Br-1:	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2	C[6](S[6]C[6]OO)2(Br)2	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2{2|Br<1>,1|S<4>,2|F<1>}	C[6](S[6]C[6]OO)2(Br)2{1|C<4>,4|F<1>}	103.5905	0.037	2	103.5905	0.001	2	103.5905	0.001	2	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[5,6]HH)(S[6]C[6]OO)(H)2	C[6](C[6]C[5,6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6]HH)2(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(S[6]C[6]OO)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[6](C[6]C[5,6]HH)(S[6]C[6]OO)(H)2{1|O<2>,2|C<4>,2|H<1>}	101.5330	0.000	1	101.5330	0.000	1	102.3727	1.435	4	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[6,6]HH)(S[6]C[6]OO)(H)2	C[6](C[6]C[6,6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6]HH)2(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(S[6]C[6]OO)(H)2{1|N<2>,2|C<4>,2|H<1>}	C[6](C[6]C[6,6]HH)(S[6]C[6]OO)(H)2{1|N<2>,2|C<4>,2|H<1>}	101.1620	0.000	1	101.1620	0.000	1	102.3727	1.435	4	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]S[6]HH)(S[6]C[6]OO)(H)2	C[6](C[6]S[6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6]HH)2(O)2{1|S<4>,4|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,2|H<1>,2|O<1>}	C[6](C[6]S[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,2|H<1>,2|O<1>}	103.3980	0.178	2	103.3980	0.032	2	102.3727	1.435	4	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]HH)(C[6]S[6]HH)(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	C[6](S[6]C[6]OO)2(H)2	S[6](C[6]C[6]HH)(C[6]S[6]HH)(O)2{1|C<4>,2|H<1>,2|O<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|S<4>,4|H<1>}	C[6](S[6]C[6]OO)2(H)2{1|C<4>,4|H<1>}	102.8535	0.049	2	102.8535	0.002	2	102.8535	0.002	2	103.4876	5.840	13	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[6]-4:C[6]-4:N-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:C-4:H-1:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O)	C[6](C[6]C[6]O[6]H)(S[6]C[6]NO)(H)2	C[6](C[6]O[6]HH)(S[6]C[6]NO)(CH3)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]O[6]H)(S[6]C[6]NO)(H)2{1|H<1>,2|C<3>,3|C<4>}	C[6](C[6]O[6]HH)(S[6]C[6]NO)(CH3)(H){1|C<4>,2|H<1>}	100.9190	0.000	1	100.9190	0.000	1	100.9190	0.000	1	100.9190	0.000	1	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,3|H<1>}	104.1470	0.000	1	104.1470	0.000	1	103.6963	0.368	3	103.6963	0.368	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,3|H<1>}	103.9350	0.000	1	103.9350	0.000	1	103.6963	0.368	3	103.6963	0.368	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:3:1:	4:4:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6]N[6]HH)(S[6]C[6]OO)(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C[6](C[6]N[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,2|H<1>}	103.0070	0.000	1	103.0070	0.000	1	103.6963	0.368	3	103.6963	0.368	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	S[6](C[6]C[6]CH)2(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|H<1>,3|C<3>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	99.0079	0.000	1	99.0079	0.000	1	101.1496	3.452	3	101.1496	3.452	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	S[6](C[6]C[6]CH)2(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	102.2205	0.151	2	102.2205	0.023	2	101.1496	3.452	3	101.1496	3.452	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:C-4:H-1:	C[5,6]-4:S[6]-4:C-4:H-1:	S[6](C[6]C[5,6]CH)2(O)2	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6]OO)(CH3)(H)	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(CH3)(H)	S[6](C[6]C[5,6]CH)2(O)2{1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6]OO)(CH3)(H){3|H<1>,5|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(CH3)(H){3|H<1>,5|C<4>}	104.7180	0.000	1	104.7180	0.000	1	104.7180	0.000	1	104.8185	0.020	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-4:H-1:	C[6]-4:S[6]-4:C-4:H-1:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(CC[6a]HH)(H)	C[6](C[6]C[6]HH)(S[6]C[6]OO)(CC[6a]HH)(H)	S[6](C[6]C[6]CH)2(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(CC[6a]HH)(H){2|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(CC[6a]HH)(H){2|C<4>,3|H<1>}	104.9190	0.000	1	104.9190	0.000	1	104.9190	0.000	1	104.8185	0.020	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:4:3:	4:4:3:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:C-4:C-3:	C[6]-4:S[6]-4:C-3:H-1:	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H)	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H){3|C<3>,3|C<4>}	103.9430	0.000	1	103.9430	0.000	1	103.0123	0.668	3	103.0123	0.668	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:4:3:	4:4:3:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:C-4:C-3:	C[6]-4:S[6]-4:C-3:H-1:	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){3|C<3>,3|C<4>}	102.5470	0.192	2	102.5470	0.037	2	103.0123	0.668	3	103.0123	0.668	3	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[6]-4:C[6]-4:O-1:O-1:	C[5]-4:C[5]-4:C[6]-4:S[6]-4:	S[6]-4:C[6]-3:H-1:H-1:	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2	C[6](C[5]C[5]2Fe)2(C[6]C[6]HH)(S[6]C[6]OO)	C[6](S[6]C[6]OO)(C[6]C[6]C)(H)2	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2{2|Fe<10>,1|C<3>,2|H<1>,5|C<4>}	C[6](C[5]C[5]2Fe)2(C[6]C[6]HH)(S[6]C[6]OO){1|C<3>,5|C<4>,6|H<1>}	C[6](S[6]C[6]OO)(C[6]C[6]C)(H)2{4|C<4>}	100.9370	0.389	2	100.9370	0.151	2	100.9370	0.151	2	100.9370	0.151	2	102.7361	3.977	33	103.1530	4.426	41
961	466	466	6:SP3_SP3_SP3	S[6]	C[6]	C[6]	4:4:2:1:	4:4:1:1:	4:4:1:1:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6](C[6]C[6]HH)2(NS)(O)	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2	S[6](C[6]C[6]HH)2(NS)(O){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2{1|C<4>,2|H<1>,2|O<2>}	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2{1|C<4>,2|H<1>,2|O<2>}	102.1950	0.000	1	102.1950	0.000	1	102.1950	0.000	1	102.1950	0.000	1	102.7361	3.977	33	103.1530	4.426	41
961	466	474	6:SP3_SP3_SP3	S[6]	C[6]	C[5,6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:S[6]-4:H-1:	S[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[5,6]HH)(O)2	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[5,6]OO)(H)2	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]O[5]H)(S[6]C[6]OO)(H)	S[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[5,6]HH)(O)2{1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[5,6]OO)(H)2{1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]O[5]H)(S[6]C[6]OO)(H){1|N<2>,1|O<2>,2|C<4>,3|H<1>}	103.8875	0.306	2	103.8875	0.094	2	103.8875	0.094	2	103.1818	1.249	5	103.1818	1.249	5	103.1818	1.249	5
961	466	474	6:SP3_SP3_SP3	S[6]	C[6]	C[5,6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[6](C[6]N[5,6]HH)(S[6]C[5,6]OO)(H)2	C[5,6](C[5,6]N[5,6]C[6a]H)(C[5]O[5]HH)(S[6]C[6]OO)(H)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{1|C<3>,1|N<3>,1|O<2>,5|H<1>}	C[6](C[6]N[5,6]HH)(S[6]C[5,6]OO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[5,6](C[5,6]N[5,6]C[6a]H)(C[5]O[5]HH)(S[6]C[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	101.2550	0.000	1	101.2550	0.000	1	101.2550	0.000	1	103.1818	1.249	5	103.1818	1.249	5	103.1818	1.249	5
961	466	474	6:SP3_SP3_SP3	S[6]	C[6]	C[5,6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[5,6]OO)(C[6]N[6]HH)(H)2	C[5,6](C[5,6]C[5]N[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](S[6]C[5,6]OO)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,4|H<1>}	103.6160	0.000	1	103.6160	0.000	1	103.4395	0.062	2	103.1818	1.249	5	103.1818	1.249	5	103.1818	1.249	5
961	466	474	6:SP3_SP3_SP3	S[6]	C[6]	C[5,6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	C[5,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[5,6]OO)(C[6]O[6]HH)(H)2	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{2|C<4>,2|O<2>,4|H<1>}	C[6](S[6]C[5,6]OO)(C[6]O[6]HH)(H)2{1|H<1>,2|C<4>}	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,3|H<1>}	103.2630	0.000	1	103.2630	0.000	1	103.4395	0.062	2	103.1818	1.249	5	103.1818	1.249	5	103.1818	1.249	5
961	466	478	6:SP3_SP3_SP3	S[6]	C[6]	C[4,6]	4:4:1:1:	4:4:1:1:	3:4:4:1:	C[4,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	N[4,6]-3:C[4]-4:S[6]-4:H-1:	S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[4,6]OO)(C[6]C[6]CN)(H)2	C[4,6](N[4,6]C[4]C[6])(C[4]C[4]HH)(S[6]C[6]OO)(H)	S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(O)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[6](S[6]C[4,6]OO)(C[6]C[6]CN)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[4,6](N[4,6]C[4]C[6])(C[4]C[4]HH)(S[6]C[6]OO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	101.7903	0.663	3	101.7903	0.440	3	101.7903	0.440	3	101.7903	0.440	3	101.7903	0.440	3	101.7903	0.440	3
961	466	486	6:SP3_SP3_SP3	S[6]	C[6]	C[3,6]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[3,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:S[6]-4:C-4:	S[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)2	C[6](S[6]C[3,6]OO)(C[6]O[6]HH)(H)2	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3)	S[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)2{2|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	C[6](S[6]C[3,6]OO)(C[6]O[6]HH)(H)2{3|C<4>}	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3){1|C<4>,2|H<1>}	104.7530	0.000	1	104.7530	0.000	1	104.7530	0.000	1	104.7530	0.000	1	104.7530	0.000	1	104.7530	0.000	1
961	466	490	0:SP3_SP3_SP3	S[6]	C[6]	C	4:2:4:1:	4:4:1:1:	4:1:1:1:	C[6]-4:N[6]-2:C-4:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:H-1:H-1:H-1:	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O)	C[6](C[6]C[6]HH)(S[6]N[6]CO)(H)2	C(S[6]C[6]N[6]O)(H)3	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]CO)(H)2{1|C<3>,1|H<1>,1|N<2>}	C(S[6]C[6]N[6]O)(H)3	106.8270	0.000	1	106.8270	0.000	1	106.8270	0.000	1	106.8270	0.000	1	106.8270	0.000	1	106.8270	0.000	1
961	466	622	6:SP3_SP2_SP3	S[6]	C[6]	O[6]	2:4:1:1:	4:4:1:1:	3:4:	O[6]-2:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)	S[6](O[6]C[6,6a])(C[6]C[6]HH)(O)2{1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)2{4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO){1|C<4>,2|C<3>,3|H<1>}	100.3261	0.578	4	100.3261	0.334	4	100.3261	0.334	4	100.3261	0.334	4	99.7977	0.879	6	99.7977	0.879	6
961	466	622	6:SP3_SP2_SP3	S[6]	C[6]	O[6]	4:2:1:1:	3:4:4:1:	3:4:	C[6]-4:O[6]-2:O-1:O-1:	C[6a]-3:C[6]-4:S[6]-4:H-1:	C[6]-3:S[6]-4:	S[6](C[6]C[6a]C[6]H)(O[6]C[6])(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(S[6]O[6]OO)(H)	O[6](C[6]C[6a]C[6])(S[6]C[6]OO)	S[6](C[6]C[6a]C[6]H)(O[6]C[6])(O)2{1|H<1>,1|N<3>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(S[6]O[6]OO)(H){2|H<1>,4|C<3>}	O[6](C[6]C[6a]C[6])(S[6]C[6]OO){1|C<4>,1|H<1>,4|C<3>}	98.8820	0.000	1	98.8820	0.000	1	98.8820	0.000	1	98.8820	0.000	1	99.7977	0.879	6	99.7977	0.879	6
961	466	622	6:SP3_SP2_SP3	S[6]	C[6]	O[6]	4:2:1:1:	4:3:4:1:	3:4:	C[6]-4:O[6]-2:O-1:O-1:	C[6]-4:C[6a]-3:S[6]-4:H-1:	C[6,6]-3:S[6]-4:	S[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(O)2	C[6](C[6]C[6,6]N[5]H)(C[6a]C[6a]2)(S[6]O[6]OO)(H)	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO)	S[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(O)2{1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]C[6,6]N[5]H)(C[6a]C[6a]2)(S[6]O[6]OO)(H){2|H<1>,3|C<3>,3|C<4>}	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO){1|H<1>,2|C<4>,3|C<3>}	98.5995	0.000	1	98.5995	0.000	1	98.5995	0.000	1	98.5995	0.000	1	99.7977	0.879	6	99.7977	0.879	6
961	466	643	0:SP3_SP2_SP3	S[6]	C[6]	C[6a]	3:2:4:1:	4:4:1:1:	4:3:3:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2{4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	106.9822	1.018	6	106.9822	1.035	6	107.0784	0.928	7	107.0784	0.928	7	107.2258	1.471	10	107.2258	1.471	10
961	466	643	0:SP3_SP2_SP3	S[6]	C[6]	C[6a]	3:2:4:1:	4:4:1:1:	4:3:3:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]HN)(H)2	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|N<3>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]HN)(H)2{4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	107.6560	0.000	1	107.6560	0.000	1	107.0784	0.928	7	107.0784	0.928	7	107.2258	1.471	10	107.2258	1.471	10
961	466	643	0:SP3_SP2_SP3	S[6]	C[6]	C[6a]	3:2:4:1:	4:4:4:1:	4:3:3:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:C-4:H-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O){3|H<1>,5|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	107.5697	1.892	3	107.5697	3.581	3	107.5697	3.581	3	107.5697	3.581	3	107.2258	1.471	10	107.2258	1.471	10
961	466	643	6:SP3_SP2_SP3	S[6]	C[6]	C[6,6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6,6a]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6a]-3:C[6]-4:H-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(O)2	C[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(O)2{3|H<1>,5|C<3>}	C[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	102.0910	0.699	2	102.0910	0.488	2	102.0910	0.488	2	102.0910	0.488	2	102.5485	0.510	4	102.5485	0.510	4
961	466	643	6:SP3_SP2_SP3	S[6]	C[6]	C[6,6a]	3:4:1:1:	4:4:1:1:	3:3:4:	C[6,6a]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)2	C[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)2{1|C<4>,2|C<3>,3|H<1>}	C[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)2{1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO){1|C<4>,2|C<3>,5|H<1>}	103.0060	0.453	2	103.0060	0.205	2	103.0060	0.205	2	103.0060	0.205	2	102.5485	0.510	4	102.5485	0.510	4
961	466	727	6:SP3_SP2_SP3	S[6]	C[6]	C[5a,6]	3:4:1:1:	4:4:4:1:	3:4:2:	C[5a,6]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:C-4:H-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,3|H<1>}	101.4910	0.000	1	101.0710	0.353	2	101.0710	0.353	2	101.0710	0.353	2	101.0710	0.353	2	101.0710	0.353	2
961	466	727	6:SP3_SP2_SP3	S[6]	C[6]	C[5a,6]	3:4:1:1:	4:4:4:1:	3:4:2:	C[5a,6]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:C-4:H-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|H<1>,1|N<4>,1|S<2>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<4>,1|S<4>,2|C<4>,3|H<1>}	100.6510	0.000	1	101.0710	0.353	2	101.0710	0.353	2	101.0710	0.353	2	101.0710	0.353	2	101.0710	0.353	2
961	466	762	6:SP3_SP2_SP3	S[6]	C[6]	C[6,6]	3:4:1:1:	3:4:1:1:	3:4:3:	C[6,6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:H-1:	C[6,6]-3:S[6]-4:C[6]-3:	S[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(H)2	C[6,6](C[6,6]C[6,6a]O[6])(S[6]C[6]OO)(C[6]C[6]H)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(O)2{1|H<1>,1|O<2>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(H)2{1|H<1>,4|C<3>}	C[6,6](C[6,6]C[6,6a]O[6])(S[6]C[6]OO)(C[6]C[6]H){1|S<4>,2|H<1>,3|C<3>}	100.2080	0.000	1	100.2080	0.000	1	100.2080	0.000	1	100.2080	0.000	1	100.2080	0.000	1	101.8130	1.270	4
961	466	762	6:SP3_SP2_SP3	S[6]	C[6]	C[6]	4:3:1:1:	4:4:1:1:	4:3:3:	C[6]-4:C[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:C[6]-3:C-3:	S[6](C[6]C[6]HH)(C[6]C[6]C)(O)2	C[6](C[6]O[6]HH)(S[6]C[6]OO)(H)2	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO)	S[6](C[6]C[6]HH)(C[6]C[6]C)(O)2{1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]O[6]HH)(S[6]C[6]OO)(H)2{2|C<3>}	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO){1|C<4>,2|H<1>}	101.9010	0.000	1	101.9010	0.000	1	101.9010	0.000	1	101.9010	0.000	1	102.3480	0.187	3	101.8130	1.270	4
961	466	762	6:SP3_SP2_SP3	S[6]	C[6]	C[6]	4:3:1:1:	4:4:1:1:	4:4:4:	C[6]-4:C[6]-3:O-1:O-1:	C[6]-4:S[6]-4:F-1:F-1:	S[6]-4:S[6]-4:C-4:	S[6](C[6]C[6]FF)(C[6]S[6]C)(O)2	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2	C[6](S[6]C[6]OO)2(CHHN)	S[6](C[6]C[6]FF)(C[6]S[6]C)(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2{1|C<4>,1|S<4>,2|F<1>}	C[6](S[6]C[6]OO)2(CHHN){1|C<4>,4|F<1>}	102.5715	0.274	2	102.5715	0.075	2	102.5715	0.075	2	102.5715	0.075	2	102.3480	0.187	3	101.8130	1.270	4
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Br-1:Br-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){2|Br<1>,1|H<1>,3|C<3>}	100.3470	0.000	1	100.3470	0.000	1	99.8989	0.402	2	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Br-1:Br-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){2|Br<1>,1|H<1>,3|C<3>}	99.4508	0.000	1	99.4508	0.000	1	99.8989	0.402	2	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Cl-1:Cl-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){2|Cl<1>,1|H<1>,3|C<3>}	99.7052	0.000	1	99.7052	0.000	1	99.5646	0.040	2	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Cl-1:Cl-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){2|Cl<1>,1|H<1>,3|C<3>}	99.4240	0.000	1	99.4240	0.000	1	99.5646	0.040	2	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Cl-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2{1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){1|Cl<1>,2|H<1>,3|C<3>}	100.5761	0.682	6	100.5761	0.465	6	100.5761	0.465	6	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){3|C<3>,3|H<1>}	100.2484	0.841	2	100.2484	0.707	2	99.7890	0.206	14	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){3|C<3>,3|H<1>}	99.8114	0.336	8	99.8114	0.113	8	99.7890	0.206	14	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){3|C<3>,3|H<1>}	99.7169	0.502	2	99.7169	0.252	2	99.7890	0.206	14	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){3|C<3>,3|H<1>}	99.3124	0.210	2	99.3124	0.044	2	99.7890	0.206	14	99.9762	0.367	24	99.9762	0.367	24	99.9762	0.367	24
961	466	856	6:SP3_SP3_SP3	S[6]	C[6,6]	N[6]	4:3:1:1:	4:4:3:1:	4:4:4:	C[6,6]-4:N[6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:C[6]-3:H-1:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]C)(O)2	C[6,6](C[6,6]C[6]2H)(S[6]N[6]OO)(C[6]C[6]H)(H)	N[6](S[6]C[6,6]OO)(C[6]C[6]HH)(CC[6a]HH)	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>}	C[6,6](C[6,6]C[6]2H)(S[6]N[6]OO)(C[6]C[6]H)(H){3|C<4>,5|H<1>}	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>}	104.1555	0.425	2	104.1555	0.181	2	104.1555	0.181	2	104.1555	0.181	2	104.1555	0.181	2	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO)	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2{3|C<4>}	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>}	104.3760	0.000	1	104.5420	0.055	2	104.4620	0.047	3	104.4620	0.047	3	104.6005	0.108	4	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)(S[6]C[6]OO)	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2{3|C<4>}	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>}	104.7080	0.000	1	104.5420	0.055	2	104.4620	0.047	3	104.4620	0.047	3	104.6005	0.108	4	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6,6]	3:4:1:1:	4:4:1:1:	4:4:4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]O[6]HH)(S[6]C[6]OO)	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>}	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2{3|C<4>}	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>}	104.3020	0.000	1	104.3020	0.000	1	104.4620	0.047	3	104.4620	0.047	3	104.6005	0.108	4	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6,6]	3:4:1:1:	4:4:3:1:	4:4:4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:C-3:H-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)2	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H)	N[6,6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(S[6]C[6]OO)	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>}	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H){2|C<3>,3|C<4>}	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>}	105.0160	0.000	1	105.0160	0.000	1	105.0160	0.000	1	105.0160	0.000	1	104.6005	0.108	4	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){3|C<3>,3|H<1>}	99.6022	0.068	2	99.6022	0.005	2	99.6719	0.017	3	99.6719	0.017	3	101.4601	6.030	5	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6]	3:4:1:1:	3:4:1:1:	3:4:4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){3|C<3>,3|H<1>}	99.8113	0.000	1	99.8113	0.000	1	99.6719	0.017	3	99.6719	0.017	3	101.4601	6.030	5	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6]	4:3:1:1:	4:4:1:1:	4:4:1:	C[6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:H-1:	C[5,6]-4:S[6]-4:H-1:	S[6](C[6]C[5,6]HH)(N[6]C[5,6]H)(O)2	C[6](C[5,6]C[5,6]O[5]C)(S[6]N[6]OO)(H)2	N[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(H)	S[6](C[6]C[5,6]HH)(N[6]C[5,6]H)(O)2{1|H<1>,1|O<2>,3|C<4>}	C[6](C[5,6]C[5,6]O[5]C)(S[6]N[6]OO)(H)2{1|O<2>,2|C<4>,2|H<1>}	N[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	104.3690	0.000	1	104.3690	0.000	1	104.3690	0.000	1	104.3690	0.000	1	101.4601	6.030	5	103.0922	4.930	11
961	466	856	6:SP3_SP3_SP3	S[6]	C[6]	N[6]	4:3:1:1:	4:4:1:1:	4:4:4:	C[6]-4:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	C[6]-4:S[6]-4:C-4:	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2	C[6](C[6]C[6]HH)(S[6]N[6]OO)(H)2	N[6](C[6]C[6]HH)(S[6]C[6]OO)(CCHH)	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]OO)(H)2{1|H<1>,1|S<4>,2|C<4>}	N[6](C[6]C[6]HH)(S[6]C[6]OO)(CCHH){1|C<4>,1|S<4>,3|H<1>}	103.9160	0.000	1	103.9160	0.000	1	103.9160	0.000	1	103.9160	0.000	1	101.4601	6.030	5	103.0922	4.930	11
961	466	863	0:SP3_SP2_SP3	S[6]	C[6,6]	O	4:3:1:1:	4:4:3:1:	4:	C[6,6]-4:N[6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]C)(O)2	C[6,6](C[6,6]C[6]2H)(S[6]N[6]OO)(C[6]C[6]H)(H)	O(S[6]C[6,6]N[6]O)	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>}	C[6,6](C[6,6]C[6]2H)(S[6]N[6]OO)(C[6]C[6]H)(H){3|C<4>,5|H<1>}	O(S[6]C[6,6]N[6]O)	108.5943	0.744	4	108.5943	0.553	4	108.5943	0.553	4	108.5943	0.553	4	108.1170	1.098	20	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6,6]	O	4:4:1:1:	4:4:4:1:	4:	C[6,6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(S[6]C[6]OO)(H)	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O)2{2|C<4>,2|O<2>,4|H<1>}	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HO)(S[6]C[6]OO)(H){2|C<4>,2|O<2>,4|H<1>}	O(S[6]C[6,6]C[6]O)	108.7798	1.518	4	108.7798	2.305	4	108.7798	2.305	4	108.7798	2.305	4	108.1170	1.098	20	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6,6]	O	4:4:1:1:	4:4:4:4:	4:	C[6,6]-4:C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:S[6]-4:S[6]-4:	S[6]-4:	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)(O)2	C[6,6](C[6]C[6]HH)2(S[6]C[6]OO)2	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)(O)2{2|O<1>,4|H<1>,5|C<4>}	C[6,6](C[6]C[6]HH)2(S[6]C[6]OO)2{1|N<3>,4|H<1>,5|C<4>}	O(S[6]C[6,6]C[6]O)	107.7370	0.847	12	107.7370	0.717	12	107.7370	0.717	12	107.7370	0.717	12	108.1170	1.098	20	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	2:4:1:1:	4:4:1:1:	4:	O[6]-2:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)2	O(S[6]C[6]O[6]O)	S[6](O[6]C[6,6a])(C[6]C[6]HH)(O)2{1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)2{4|C<3>}	O(S[6]C[6]O[6]O)	111.0316	1.316	8	111.0316	1.731	8	111.0316	1.731	8	111.0316	1.731	8	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:2:4:1:	4:4:1:1:	4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2{4|C<3>}	O(S[6]C[6a]C[6]N[6])	108.5775	0.712	6	108.5775	0.507	6	108.3440	0.804	7	108.3440	0.804	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:2:4:1:	4:4:1:1:	4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]HN)(H)2	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|N<3>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]HN)(H)2{4|C<3>}	O(S[6]C[6a]C[6]N[6])	106.9430	0.000	1	106.9430	0.000	1	108.3440	0.804	7	108.3440	0.804	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:2:4:1:	4:4:4:1:	4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:C-4:H-1:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O){3|H<1>,5|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	O(S[6]C[6a]C[6]N[6])	108.8573	1.117	3	108.8573	1.247	3	108.8573	1.247	3	108.8573	1.247	3	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	3:4:1:1:	4:	C[6,6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(O)2	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(H)2	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(O)2{1|H<1>,1|O<2>,3|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(H)2{1|H<1>,4|C<3>}	O(S[6]C[6,6]C[6]O)	110.0385	1.100	2	110.0385	1.209	2	110.0385	1.209	2	108.6474	7.967	56	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Br-1:Br-1:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2{1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	107.5772	3.974	4	107.5772	15.795	4	107.5772	15.795	4	108.6474	7.967	56	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Cl-1:Cl-1:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Cl)2{1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	106.8260	4.359	4	106.8260	19.002	4	106.8260	19.002	4	108.6474	7.967	56	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:Cl-1:H-1:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2{1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(Cl)(H){1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	107.3357	4.073	12	107.3357	16.589	12	107.3357	16.589	12	108.6474	7.967	56	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	C[6](C[6]C[6,6a]N)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	109.3533	1.471	24	109.3533	2.165	24	109.3686	2.729	34	108.6474	7.967	56	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	3:4:1:1:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6]-3:S[6]-4:H-1:H-1:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(H)2{1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	109.4054	2.115	10	109.4054	4.472	10	109.3686	2.729	34	108.6474	7.967	56	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:3:4:1:	4:	C[6,6a]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6a]-3:C[6]-4:H-1:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(O)2	C[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]HH)(H)	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(O)2{3|H<1>,5|C<3>}	C[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	O(S[6]C[6,6a]C[6]O)	109.4273	0.914	4	109.4273	0.836	4	109.4273	0.836	4	109.4273	0.836	4	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:4:1:1:	4:	C[6,6a]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)2	C[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)2	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)2{1|C<4>,2|C<3>,3|H<1>}	C[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)2{1|H<1>,3|C<3>}	O(S[6]C[6,6a]C[6]O)	109.2345	0.756	4	109.2345	0.572	4	109.2345	0.572	4	109.3601	0.747	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:4:1:1:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2	O(S[6]N[6,6]C[6]O)	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>}	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2{3|C<4>}	O(S[6]N[6,6]C[6]O)	109.4260	0.214	2	109.4438	0.981	6	109.4438	0.981	6	109.3601	0.747	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:4:1:1:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2	O(S[6]N[6,6]C[6]O)	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	C[6](C[6]N[6,6]HH)(S[6]N[6,6]OO)(H)2{3|C<4>}	O(S[6]N[6,6]C[6]O)	109.4527	1.272	4	109.4438	0.981	6	109.4438	0.981	6	109.3601	0.747	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:4:3:1:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(C[6]C[6,6]CH)(O)2	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H)	O(S[6]N[6,6]C[6]O)	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>}	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H){2|C<3>,3|C<4>}	O(S[6]N[6,6]C[6]O)	107.3520	4.562	2	107.3520	20.814	2	107.3520	20.814	2	107.3520	20.814	2	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[5a,6]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:C-4:H-1:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H)	O(S[6]C[5a,6]C[6]O)	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	O(S[6]C[5a,6]C[6]O)	109.8665	1.723	2	110.0092	2.371	4	110.0092	2.371	4	110.0092	2.371	4	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	3:4:1:1:	4:4:4:1:	4:	C[5a,6]-3:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:C-4:H-1:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H)	O(S[6]C[5a,6]C[6]O)	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	C[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|H<1>,1|N<4>,1|S<2>}	O(S[6]C[5a,6]C[6]O)	110.1520	2.015	2	110.0092	2.371	4	110.0092	2.371	4	110.0092	2.371	4	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:2:1:1:	3:4:4:1:	4:	C[6]-4:O[6]-2:O-1:O-1:	C[6a]-3:C[6]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6a]C[6]H)(O[6]C[6])(O)2	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(S[6]O[6]OO)(H)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6]H)(O[6]C[6])(O)2{1|H<1>,1|N<3>,4|C<3>}	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(S[6]O[6]OO)(H){2|H<1>,4|C<3>}	O(S[6]C[6]O[6]O)	111.2700	0.576	2	111.2700	0.331	2	111.2700	0.331	2	111.2700	0.331	2	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:2:1:1:	4:3:4:1:	4:	C[6]-4:O[6]-2:O-1:O-1:	C[6]-4:C[6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(O)2	C[6](C[6]C[6,6]N[5]H)(C[6a]C[6a]2)(S[6]O[6]OO)(H)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(O)2{1|H<1>,1|N<3>,4|C<3>}	C[6](C[6]C[6,6]N[5]H)(C[6a]C[6a]2)(S[6]O[6]OO)(H){2|H<1>,3|C<3>,3|C<4>}	O(S[6]C[6]O[6]O)	111.2565	0.302	2	111.2565	0.091	2	111.2565	0.091	2	111.2565	0.091	2	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:2:1:1:	4:4:1:1:	4:	C[6]-4:N[6]-2:O-1:O-1:	C[6]-4:S[6]-4:F-1:F-1:	S[6]-4:	S[6](C[6]C[6]FF)(N[6]S[6])(O)2	C[6](C[6]C[6]FF)(S[6]N[6]OO)(F)2	O(S[6]C[6]N[6]O)	S[6](C[6]C[6]FF)(N[6]S[6])(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](C[6]C[6]FF)(S[6]N[6]OO)(F)2{1|S<4>,2|F<1>}	O(S[6]C[6]N[6]O)	105.2379	0.568	7	105.2379	0.323	7	105.2379	0.323	7	105.2379	0.323	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:2:1:1:	4:4:4:4:	4:	C[6]-4:N[6]-2:O-1:O-1:	C[6]-4:S[6]-4:C-4:C-4:	S[6]-4:	S[6](C[6]C[6]CC)(N[6]C[6])(O)2	C[6](C[6]C[6]HH)(S[6]N[6]OO)(CH3)2	O(S[6]C[6]N[6]O)	S[6](C[6]C[6]CC)(N[6]C[6])(O)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]OO)(CH3)2{1|C<3>,2|H<1>}	O(S[6]C[6]N[6]O)	109.6170	0.066	2	109.6170	0.004	2	109.6170	0.004	2	109.6170	0.004	2	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:2:4:1:	4:4:1:1:	4:	C[6]-4:N[6]-2:C-4:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O)	C[6](C[6]C[6]HH)(S[6]N[6]CO)(H)2	O(S[6]C[6]N[6]C)	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]CO)(H)2{1|C<3>,1|H<1>,1|N<2>}	O(S[6]C[6]N[6]C)	111.2670	0.000	1	111.2670	0.000	1	111.2670	0.000	1	111.2670	0.000	1	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:O-1:O-1:	C[6]-4:S[6]-4:F-1:F-1:	S[6]-4:	S[6](C[6]C[6]FF)(C[6]S[6]C)(O)2	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2	O(S[6]C[6]2O)	S[6](C[6]C[6]FF)(C[6]S[6]C)(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2{1|C<4>,1|S<4>,2|F<1>}	O(S[6]C[6]2O)	103.9998	0.900	4	103.9998	0.810	4	103.9998	0.810	4	107.0640	8.162	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:3:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)(C[6]C[6]C)(O)2	C[6](C[6]O[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)(C[6]C[6]C)(O)2{1|C<4>,1|O<2>,2|H<1>}	C[6](C[6]O[6]HH)(S[6]C[6]OO)(H)2{2|C<3>}	O(S[6]C[6]2O)	109.1845	0.268	2	109.1845	0.072	2	109.1845	0.072	2	107.0640	8.162	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:3:1:1:	4:4:1:1:	4:	C[6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[5,6]HH)(N[6]C[5,6]H)(O)2	C[6](C[5,6]C[5,6]O[5]C)(S[6]N[6]OO)(H)2	O(S[6]C[6]N[6]O)	S[6](C[6]C[5,6]HH)(N[6]C[5,6]H)(O)2{1|H<1>,1|O<2>,3|C<4>}	C[6](C[5,6]C[5,6]O[5]C)(S[6]N[6]OO)(H)2{1|O<2>,2|C<4>,2|H<1>}	O(S[6]C[6]N[6]O)	108.7175	2.133	2	108.7175	4.551	2	108.7175	4.551	2	107.0640	8.162	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:3:1:1:	4:4:1:1:	4:	C[6]-4:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2	C[6](C[6]C[6]HH)(S[6]N[6]OO)(H)2	O(S[6]C[6]N[6]O)	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]OO)(H)2{1|H<1>,1|S<4>,2|C<4>}	O(S[6]C[6]N[6]O)	109.4185	1.815	2	109.4185	3.295	2	109.4185	3.295	2	107.0640	8.162	10	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	3:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	O(S[6]C[6]2O)	108.8030	0.550	2	108.8030	0.303	2	108.4725	0.260	4	108.4725	0.260	4	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	3:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	O(S[6]C[6]2O)	108.1420	0.202	2	108.1420	0.041	2	108.4725	0.260	4	108.4725	0.260	4	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-3:H-1:H-1:	S[6]-4:	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2	C[6](S[6]C[6]OO)(C[6]C[6]C)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2{2|Fe<10>,1|C<3>,2|H<1>,5|C<4>}	C[6](S[6]C[6]OO)(C[6]C[6]C)(H)2{4|C<4>}	O(S[6]C[6]2O)	108.0443	1.325	4	108.0443	1.754	4	108.3204	1.035	8	108.3204	1.035	8	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-3:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](S[6]C[6]OO)(C[6]C[6]H)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|C<3>,1|C<4>,2|H<1>}	C[6](S[6]C[6]OO)(C[6]C[6]H)(H)2{1|C<4>,1|F<1>,2|H<1>}	O(S[6]C[6]2O)	109.0150	0.272	2	109.0150	0.074	2	108.3204	1.035	8	108.3204	1.035	8	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:3:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-3:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](S[6]C[6]OO)(C[6]C[6]O)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|C<4>,1|O<1>,2|H<1>}	C[6](S[6]C[6]OO)(C[6]C[6]O)(H)2{1|C<4>,4|H<1>}	O(S[6]C[6]2O)	108.1780	0.775	2	108.1780	0.601	2	108.3204	1.035	8	108.3204	1.035	8	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:3:4:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-3:C-4:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H){1|C<4>,2|H<1>}	O(S[6]C[6]2O)	108.2955	2.450	2	108.2955	6.003	2	108.2955	6.003	2	108.2955	6.003	2	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)2	C[6](S[6]C[3,6]OO)(C[6]O[6]HH)(H)2	O(S[6]C[3,6]C[6]O)	S[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)2{2|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	C[6](S[6]C[3,6]OO)(C[6]O[6]HH)(H)2{3|C<4>}	O(S[6]C[3,6]C[6]O)	109.2640	2.840	2	109.2640	8.064	2	109.2640	8.064	2	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[4,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[4,6]OO)(C[6]C[6]CN)(H)2	O(S[6]C[4,6]C[6]O)	S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(O)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[6](S[6]C[4,6]OO)(C[6]C[6]CN)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(S[6]C[4,6]C[6]O)	108.6115	0.474	6	108.6115	0.225	6	108.6115	0.225	6	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[5,6]HH)(O)2	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[5,6]OO)(H)2	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[5,6]HH)(O)2{1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[5,6]OO)(H)2{1|N<2>,1|O<2>,2|C<4>,3|H<1>}	O(S[6]C[5,6]C[6]O)	109.4398	0.521	4	109.4398	0.272	4	109.4398	0.272	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[6](C[6]N[5,6]HH)(S[6]C[5,6]OO)(H)2	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{1|C<3>,1|N<3>,1|O<2>,5|H<1>}	C[6](C[6]N[5,6]HH)(S[6]C[5,6]OO)(H)2{1|H<1>,1|O<2>,2|C<4>}	O(S[6]C[5,6]C[6]O)	109.5170	0.718	2	109.5170	0.516	2	109.5170	0.516	2	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[5,6]OO)(C[6]N[6]HH)(H)2	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C[6](S[6]C[5,6]OO)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>}	O(S[6]C[5,6]C[6]O)	109.6415	1.122	2	109.6415	1.259	2	109.4967	0.550	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[5,6]OO)(C[6]O[6]HH)(H)2	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{2|C<4>,2|O<2>,4|H<1>}	C[6](S[6]C[5,6]OO)(C[6]O[6]HH)(H)2{1|H<1>,2|C<4>}	O(S[6]C[5,6]C[6]O)	109.3520	0.553	2	109.3520	0.306	2	109.4967	0.550	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6,6]-4:H-1:H-1:	S[6]-4:	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)(O)2	C[6](S[6]C[6,6]OO)(C[6,6]C[6]3)(H)2	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6]2S[6])(C[6]C[6,6]HH)(O)2{2|O<1>,4|H<1>,5|C<4>}	C[6](S[6]C[6,6]OO)(C[6,6]C[6]3)(H)2{2|C<4>,3|S<4>,6|H<1>}	O(S[6]C[6,6]C[6]O)	108.0802	1.963	12	108.0802	3.854	12	108.0802	3.854	12	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C[6]-4:O-1:O-1:	S[6]-4:C[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O)2	C[6](S[6]C[6,6]OO)(C[6]O[6]HH)(H)2	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O)2{2|C<4>,2|O<2>,4|H<1>}	C[6](S[6]C[6,6]OO)(C[6]O[6]HH)(H)2{1|H<1>,2|C<4>}	O(S[6]C[6,6]C[6]O)	108.9975	1.282	4	108.9975	1.643	4	108.9975	1.643	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:N-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O)	C[6](C[6]C[6]O[6]H)(S[6]C[6]NO)(H)2	O(S[6]C[6]2N)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]O[6]H)(S[6]C[6]NO)(H)2{1|H<1>,2|C<3>,3|C<4>}	O(S[6]C[6]2N)	106.1500	0.000	1	106.1500	0.000	1	106.1500	0.000	1	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)(O)2	C[6](C[5,6]C[5]C[6]N[5])(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)(O)2{1|N<4>,2|C<4>,2|H<1>}	C[6](C[5,6]C[5]C[6]N[5])(S[6]C[6]OO)(H)2{3|C<4>,8|H<1>}	O(S[6]C[6]2O)	108.3465	0.158	2	108.3465	0.025	2	108.3465	0.025	2	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)(O)2	C[6](C[6,6]N[6,6]C[6]H)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)(O)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6,6]N[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|O<2>,3|C<4>,3|H<1>}	O(S[6]C[6]2O)	109.0530	1.335	2	109.0530	1.782	2	108.4357	1.655	14	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6,6]HH)2(O)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6,6]HH)2(O)2{2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|C<4>,1|N<3>,1|O<2>,5|H<1>}	O(S[6]C[6]2O)	108.4500	0.566	4	108.3328	1.713	12	108.4357	1.655	14	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6,6]HH)2(O)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6,6]HH)2(O)2{2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|C<4>,2|N<3>,5|H<1>}	O(S[6]C[6]2O)	108.1698	1.876	4	108.3328	1.713	12	108.4357	1.655	14	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6,6]HH)2(O)2	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6,6]HH)2(O)2{2|H<1>,3|C<4>}	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]OO)(H)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	O(S[6]C[6]2O)	108.3787	1.544	4	108.3328	1.713	12	108.4357	1.655	14	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:F-1:F-1:	S[6]-4:	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2	O(S[6]C[6]2O)	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](C[6]C[6]FF)(S[6]C[6]OO)(F)2{2|Br<1>,1|S<4>,2|F<1>}	O(S[6]C[6]2O)	106.1670	0.846	4	106.1670	0.716	4	106.1670	0.716	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[5,6]HH)(C[6]C[6]HH)(O)2{1|N<4>,2|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,4|H<1>}	O(S[6]C[6]2O)	109.7090	0.809	2	109.7090	0.654	2	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)(O)2	C[6](C[6]N[6,6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6,6]HH)(C[6]C[6]HH)(O)2{1|C<4>,1|N<3>,3|H<1>}	C[6](C[6]N[6,6]HH)(S[6]C[6]OO)(H)2{2|C<4>,2|H<1>}	O(S[6]C[6]2O)	109.9955	1.378	2	109.9955	1.899	2	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,3|H<1>}	O(S[6]C[6]2O)	109.3778	1.174	4	109.3778	1.378	4	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]N[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]N[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,2|H<1>}	O(S[6]C[6]2O)	109.9745	1.378	2	109.9745	1.899	2	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]O[6]CH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[6](C[6]O[6]CH)(S[6]C[6]OO)(H)2{1|C<3>,1|C<4>,1|H<1>}	O(S[6]C[6]2O)	109.5940	2.297	2	109.5940	5.275	2	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)(C[6]S[6]HH)(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)(C[6]S[6]HH)(O)2{1|C<4>,2|H<1>,2|O<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|S<4>,4|H<1>}	O(S[6]C[6]2O)	109.7572	0.514	4	109.7572	0.264	4	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[5,6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[5,6]HH)(S[6]C[6]OO)(H)2{1|O<2>,2|C<4>,2|H<1>}	O(S[6]C[6]2O)	109.5157	1.235	3	109.5157	1.526	3	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[6,6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[6,6]HH)(S[6]C[6]OO)(H)2{1|N<2>,2|C<4>,2|H<1>}	O(S[6]C[6]2O)	109.1420	1.432	4	109.1420	2.051	4	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[6]CH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]CH)(S[6]C[6]OO)(H)2{1|C<3>,1|F<1>,2|H<1>}	O(S[6]C[6]2O)	108.9575	0.674	2	108.9575	0.454	2	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<3>,4|H<1>}	O(S[6]C[6]2O)	109.7420	1.095	2	109.7420	1.198	2	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(O)2	C[6](C[6]S[6]HH)(S[6]C[6]OO)(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)2(O)2{1|S<4>,4|H<1>}	C[6](C[6]S[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,2|H<1>,2|O<1>}	O(S[6]C[6]2O)	108.6162	0.149	5	108.6162	0.022	5	109.3963	1.024	32	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	S[6]-4:S[6]-4:Br-1:Br-1:	S[6]-4:	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2	C[6](S[6]C[6]OO)2(Br)2	O(S[6]C[6]2O)	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](S[6]C[6]OO)2(Br)2{1|C<4>,4|F<1>}	O(S[6]C[6]2O)	108.6565	0.641	4	108.6565	0.411	4	108.6565	0.411	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	S[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)(C[6]S[6]HH)(O)2	C[6](S[6]C[6]OO)2(H)2	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)(C[6]S[6]HH)(O)2{1|C<4>,2|H<1>,2|O<1>}	C[6](S[6]C[6]OO)2(H)2{1|C<4>,4|H<1>}	O(S[6]C[6]2O)	107.8605	1.065	4	107.8605	1.135	4	107.8605	1.135	4	108.7399	1.945	95	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H){3|C<3>,3|C<4>}	O(S[6]C[6]2O)	108.3260	0.017	2	108.3260	0.000	2	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){3|C<3>,3|C<4>}	O(S[6]C[6]2O)	108.6437	1.003	4	108.6437	1.006	4	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CH)(C[6]C[6]CH)(O)2{1|C<4>,1|H<1>,2|C<3>}	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	O(S[6]C[6]2O)	109.3745	1.543	4	109.3745	2.380	4	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	O(S[6]C[6]2O)	107.2290	1.708	2	107.2290	2.919	2	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|C<4>,3|H<1>}	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(S[6]C[6]2O)	107.6590	2.415	2	107.6590	5.835	2	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)2{1|C<3>,1|N<3>,3|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(S[6]C[6]2O)	107.4140	1.376	2	107.4140	1.893	2	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)2(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|H<1>,3|C<3>}	O(S[6]C[6]2O)	109.2970	0.177	2	109.2970	0.031	2	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)2(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(S[6]C[6]2O)	108.6620	0.956	8	108.8299	0.837	10	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:3:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-3:H-1:	S[6]-4:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)2(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(S[6]C[6]2O)	109.5015	0.094	2	108.8299	0.837	10	108.5794	1.510	28	108.5794	1.510	28	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:N-1:O-1:	C[6]-4:S[6]-4:C-4:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O)	C[6](C[6]O[6]HH)(S[6]C[6]NO)(CH3)(H)	O(S[6]C[6]2N)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(S[6]C[6]NO)(CH3)(H){1|C<4>,2|H<1>}	O(S[6]C[6]2N)	107.9500	0.000	1	107.9500	0.000	1	107.9500	0.000	1	108.5217	0.355	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:C-4:H-1:	S[6]-4:	S[6](C[6]C[5,6]CH)2(O)2	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6]OO)(CH3)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CH)2(O)2{1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]C)(S[6]C[6]OO)(CH3)(H){3|H<1>,5|C<4>}	O(S[6]C[6]2O)	108.5015	0.647	2	108.5015	0.419	2	108.6490	0.334	4	108.5217	0.355	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:C-4:H-1:	S[6]-4:	S[6](C[6]C[5,6]CH)2(O)2	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(CH3)(H)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CH)2(O)2{1|H<1>,4|C<4>}	C[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(CH3)(H){3|H<1>,5|C<4>}	O(S[6]C[6]2O)	108.7965	0.705	2	108.7965	0.497	2	108.6490	0.334	4	108.5217	0.355	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[6]-4:S[6]-4:C-4:H-1:	S[6]-4:	S[6](C[6]C[6]CH)2(O)2	C[6](C[6]C[6]HH)(S[6]C[6]OO)(CC[6a]HH)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]CH)2(O)2{1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]OO)(CC[6a]HH)(H){2|C<4>,3|H<1>}	O(S[6]C[6]2O)	108.5530	0.857	2	108.5530	0.734	2	108.5530	0.734	2	108.5217	0.355	7	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:4:3:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:S[6]-4:C-4:C-3:	S[6]-4:	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO)	O(S[6]C[6]2O)	S[6](C[6]C[5,6]CC)(C[6]C[6]CH)(O)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	O(S[6]C[6]2O)	108.7813	3.565	6	108.7813	12.709	6	108.7813	12.709	6	108.7813	12.709	6	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:1:1:	4:4:4:4:	4:	C[6]-4:C[6]-4:O-1:O-1:	C[5]-4:C[5]-4:C[6]-4:S[6]-4:	S[6]-4:	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2	C[6](C[5]C[5]2Fe)2(C[6]C[6]HH)(S[6]C[6]OO)	O(S[6]C[6]2O)	S[6](C[6]C[5]2C[6])(C[6]C[6]HH)(O)2{2|Fe<10>,1|C<3>,2|H<1>,5|C<4>}	C[6](C[5]C[5]2Fe)2(C[6]C[6]HH)(S[6]C[6]OO){1|C<3>,5|C<4>,6|H<1>}	O(S[6]C[6]2O)	110.3720	0.314	4	110.3720	0.098	4	110.3720	0.098	4	110.3720	0.098	4	108.7137	4.027	274	108.6731	3.846	294
961	466	863	0:SP3_SP2_SP3	S[6]	C[6]	O	4:4:2:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)2(NS)(O)	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2	O(S[6]C[6]2N)	S[6](C[6]C[6]HH)2(NS)(O){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2{1|C<4>,2|H<1>,2|O<2>}	O(S[6]C[6]2N)	109.8845	1.408	2	109.8845	1.982	2	109.8845	1.982	2	109.8845	1.982	2	108.7137	4.027	274	108.6731	3.846	294
961	466	901	0:SP3_SP1_SP3	S[6]	C[6]	N	4:4:1:1:	4:4:1:1:	4:	C[6]-4:C[6]-4:N-1:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O)	C[6](C[6]C[6]O[6]H)(S[6]C[6]NO)(H)2	N(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]C[6]O[6]H)(S[6]C[6]NO)(H)2{1|H<1>,2|C<3>,3|C<4>}	N(S[6]C[6]2O)	113.1530	0.000	1	113.1530	0.000	1	113.1530	0.000	1	113.1530	0.000	1	109.4975	26.725	2	109.4975	26.725	2
961	466	901	0:SP3_SP1_SP3	S[6]	C[6]	N	4:4:1:1:	4:4:4:1:	4:	C[6]-4:C[6]-4:N-1:O-1:	C[6]-4:S[6]-4:C-4:H-1:	S[6]-4:	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O)	C[6](C[6]O[6]HH)(S[6]C[6]NO)(CH3)(H)	N(S[6]C[6]2O)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(N)(O){1|C<4>,1|O<2>,3|H<1>}	C[6](C[6]O[6]HH)(S[6]C[6]NO)(CH3)(H){1|C<4>,2|H<1>}	N(S[6]C[6]2O)	105.8420	0.000	1	105.8420	0.000	1	105.8420	0.000	1	105.8420	0.000	1	109.4975	26.725	2	109.4975	26.725	2
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:2:4:1:	4:4:1:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2{4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	107.0830	0.000	1	107.3737	0.353	6	107.3360	0.304	7	107.3360	0.304	7	105.9513	9.611	16	105.9513	9.611	16
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:2:4:1:	4:4:1:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(H)2{4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|C<4>,3|H<1>,4|C<3>}	107.4318	0.645	5	107.3737	0.353	6	107.3360	0.304	7	107.3360	0.304	7	105.9513	9.611	16	105.9513	9.611	16
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:2:4:1:	4:4:1:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:H-1:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]HN)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|N<3>,3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]HN)(H)2{4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|C<4>,3|H<1>,4|C<3>}	107.1100	0.000	1	107.1100	0.000	1	107.3360	0.304	7	107.3360	0.304	7	105.9513	9.611	16	105.9513	9.611	16
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:2:4:1:	4:4:4:1:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6]-4:C-4:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O){3|H<1>,5|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]CH)(CCCH)(H){4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|H<1>,3|C<4>,4|C<3>}	107.9250	1.615	3	107.9250	2.609	3	107.9250	2.609	3	107.9250	2.609	3	105.9513	9.611	16	105.9513	9.611	16
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	4:2:1:1:	4:4:1:1:	4:4:	C[6]-4:N[6]-2:O-1:O-1:	C[6]-4:S[6]-4:F-1:F-1:	S[6]-4:S[6]-4:	S[6](C[6]C[6]FF)(N[6]S[6])(O)2	C[6](C[6]C[6]FF)(S[6]N[6]OO)(F)2	N[6](S[6]C[6]OO)2	S[6](C[6]C[6]FF)(N[6]S[6])(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](C[6]C[6]FF)(S[6]N[6]OO)(F)2{1|S<4>,2|F<1>}	N[6](S[6]C[6]OO)2{1|C<4>,4|F<1>}	100.9982	0.242	4	100.9982	0.059	4	100.9982	0.059	4	100.9982	0.059	4	105.9513	9.611	16	105.9513	9.611	16
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	4:2:1:1:	4:4:4:4:	3:4:	C[6]-4:N[6]-2:O-1:O-1:	C[6]-4:S[6]-4:C-4:C-4:	C[6]-3:S[6]-4:	S[6](C[6]C[6]CC)(N[6]C[6])(O)2	C[6](C[6]C[6]HH)(S[6]N[6]OO)(CH3)2	N[6](C[6]C[6a]C[6])(S[6]C[6]OO)	S[6](C[6]C[6]CC)(N[6]C[6])(O)2{1|C<3>,1|C<4>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]OO)(CH3)2{1|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6])(S[6]C[6]OO){2|C<3>,2|H<1>,3|C<4>}	106.4860	0.000	1	106.4860	0.000	1	106.4860	0.000	1	106.4860	0.000	1	105.9513	9.611	16	105.9513	9.611	16
961	466	914	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	4:2:4:1:	4:4:1:1:	4:3:	C[6]-4:N[6]-2:C-4:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:C[6]-3:	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O)	C[6](C[6]C[6]HH)(S[6]N[6]CO)(H)2	N[6](S[6]C[6]CO)(C[6]C[6]O)	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O){1|C<4>,1|O<1>,2|H<1>}	C[6](C[6]C[6]HH)(S[6]N[6]CO)(H)2{1|C<3>,1|H<1>,1|N<2>}	N[6](S[6]C[6]CO)(C[6]C[6]O){1|C<4>,1|N<2>,3|H<1>}	109.6150	0.000	1	109.6150	0.000	1	109.6150	0.000	1	109.6150	0.000	1	105.9513	9.611	16	105.9513	9.611	16
961	466	941	0:SP3_SP2_SP3	S[6]	C[6]	N	4:4:2:1:	4:4:1:1:	4:4:	C[6]-4:C[6]-4:N-2:O-1:	C[6]-4:S[6]-4:H-1:H-1:	S[6]-4:S-4:	S[6](C[6]C[6]HH)2(NS)(O)	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2	N(S[6]C[6]2O)(SC[6a]OO)	S[6](C[6]C[6]HH)2(NS)(O){1|C<4>,4|H<1>}	C[6](C[6]C[6]HH)(S[6]C[6]NO)(H)2{1|C<4>,2|H<1>,2|O<2>}	N(S[6]C[6]2O)(SC[6a]OO)	106.9970	7.508	2	106.9970	56.371	2	106.9970	56.371	2	106.9970	56.371	2	106.9970	56.371	2	106.9970	56.371	2
961	474	622	6:SP3_SP2_SP3	S[6]	C[5,6]	O[6]	4:2:1:1:	4:4:4:1:	3:4:	C[5,6]-4:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6a])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5a]N[5]H)(S[6]O[6]OO)(H)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6]OO)	S[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6a])(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5a]N[5]H)(S[6]O[6]OO)(H){1|S<2>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6]OO){2|C<3>,2|C<4>,2|H<1>}	100.5420	0.000	1	100.5420	0.000	1	100.5420	0.000	1	100.5420	0.000	1	100.5420	0.000	1	100.5420	0.000	1
961	474	622	6:SP3_SP3_SP3	S[6]	C[5,6,6]	O[6]	4:2:1:1:	4:4:4:1:	4:4:	C[5,6,6]-4:O[6]-2:O-1:O-1:	C[5,5,6,6]-4:C[5,6]-4:S[6]-4:H-1:	S[6]-4:C[6]-4:	S[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(O[6]C[6])(O)2	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(S[6]O[6]OO)(H)	O[6](S[6]C[5,6,6]OO)(C[6]C[6]HH)	S[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(O[6]C[6])(O)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(S[6]O[6]OO)(H){1|C<3>,1|C<4>,4|H<1>}	O[6](S[6]C[5,6,6]OO)(C[6]C[6]HH){2|C<4>,3|H<1>}	102.2870	0.000	1	102.2870	0.000	1	102.2870	0.000	1	102.2870	0.000	1	102.2870	0.000	1	102.2870	0.000	1
961	474	856	6:SP3_SP2_SP3	S[6]	C[5,6]	N[6]	4:3:1:1:	4:4:4:1:	3:4:4:	C[5,6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(S[6]N[6]OO)(H)	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CCHH)	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(S[6]N[6]OO)(H){1|H<1>,3|C<4>,4|C<3>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CCHH){1|H<1>,2|C<4>,3|C<3>}	103.5640	0.000	1	103.5640	0.000	1	103.5640	0.000	1	103.5640	0.000	1	103.5640	0.000	1	103.5640	0.000	1
961	474	856	6:SP3_SP3_SP3	S[6]	C[5,6]	N[6]	4:3:1:1:	4:4:4:1:	3:4:4:	C[5,6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(S[6]N[6]OO)(H)	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CC[6a]HH)	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(S[6]N[6]OO)(H){1|C<4>,2|H<1>,5|C<3>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CC[6a]HH){1|H<1>,2|C<4>,3|C<3>}	106.3990	0.000	1	106.3990	0.000	1	106.3990	0.000	1	106.3990	0.000	1	106.3990	0.000	1	106.3990	0.000	1
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6,6]	O	4:2:1:1:	4:4:4:1:	4:	C[5,6,6]-4:O[6]-2:O-1:O-1:	C[5,5,6,6]-4:C[5,6]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(O[6]C[6])(O)2	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(S[6]O[6]OO)(H)	O(S[6]C[5,6,6]O[6]O)	S[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(O[6]C[6])(O)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[5,6]O[5,5]C[6])(C[5,6]C[5,5,6]HH)(S[6]O[6]OO)(H){1|C<3>,1|C<4>,4|H<1>}	O(S[6]C[5,6,6]O[6]O)	110.3640	0.366	2	110.3640	0.134	2	110.3640	0.134	2	110.3640	0.134	2	110.3640	0.134	2	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:2:1:1:	4:4:4:1:	4:	C[5,6]-4:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6a])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5a]N[5]H)(S[6]O[6]OO)(H)	O(S[6]C[5,6]O[6]O)	S[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6a])(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5a]N[5]H)(S[6]O[6]OO)(H){1|S<2>,2|H<1>,4|C<3>}	O(S[6]C[5,6]O[6]O)	110.8105	1.527	2	110.8105	2.331	2	110.8105	2.331	2	110.8105	2.331	2	108.5858	3.618	16	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(S[6]N[6]OO)(H)	O(S[6]C[5,6]N[6]O)	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5,5]H)(C[5]C[5,5]C[6a]H)(S[6]N[6]OO)(H){1|H<1>,3|C<4>,4|C<3>}	O(S[6]C[5,6]N[6]O)	108.8415	2.484	2	108.8415	6.171	2	108.7933	5.639	4	108.7933	5.639	4	108.5858	3.618	16	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:3:1:1:	4:4:4:1:	4:	C[5,6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(S[6]N[6]OO)(H)	O(S[6]C[5,6]N[6]O)	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(S[6]N[6]OO)(H){1|C<4>,2|H<1>,5|C<3>}	O(S[6]C[5,6]N[6]O)	108.7450	3.277	2	108.7450	10.737	2	108.7933	5.639	4	108.7933	5.639	4	108.5858	3.618	16	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	C[5,5]-4:C[5,6]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[5,6]HH)(O)2	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]O[5]H)(S[6]C[6]OO)(H)	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[5,6]HH)(O)2{1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[5,6]O[5]H)(S[6]C[6]OO)(H){1|N<2>,1|O<2>,2|C<4>,3|H<1>}	O(S[6]C[5,6]C[6]O)	108.0940	0.622	4	108.0940	0.387	4	108.0940	0.387	4	108.0578	2.462	10	108.5858	3.618	16	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[5,6](C[5,6]C[5]N[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H)	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{1|N<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,4|H<1>}	O(S[6]C[5,6]C[6]O)	107.3865	3.021	2	107.3865	9.129	2	108.0337	4.198	6	108.0578	2.462	10	108.5858	3.618	16	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H)	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{2|C<4>,2|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]CH)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,3|H<1>}	O(S[6]C[5,6]C[6]O)	107.9490	3.083	2	107.9490	9.505	2	108.0337	4.198	6	108.0578	2.462	10	108.5858	3.618	16	108.7833	3.531	18
961	474	863	0:SP3_SP2_SP3	S[6]	C[5,6]	O	4:4:1:1:	4:4:4:1:	4:	C[5,6]-4:C[6]-4:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2	C[5,6](C[5,6]N[5,6]C[6a]H)(C[5]O[5]HH)(S[6]C[6]OO)(H)	O(S[6]C[5,6]C[6]O)	S[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(O)2{1|C<3>,1|N<3>,1|O<2>,5|H<1>}	C[5,6](C[5,6]N[5,6]C[6a]H)(C[5]O[5]HH)(S[6]C[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	O(S[6]C[5,6]C[6]O)	108.7655	0.658	2	108.7655	0.433	2	108.0337	4.198	6	108.0578	2.462	10	108.5858	3.618	16	108.7833	3.531	18
961	478	863	0:SP3_SP2_SP3	S[6]	C[4,6]	O	4:4:1:1:	3:4:4:1:	4:	C[4,6]-4:C[6]-4:O-1:O-1:	N[4,6]-3:C[4]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(O)2	C[4,6](N[4,6]C[4]C[6])(C[4]C[4]HH)(S[6]C[6]OO)(H)	O(S[6]C[4,6]C[6]O)	S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH)(O)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[4,6](N[4,6]C[4]C[6])(C[4]C[4]HH)(S[6]C[6]OO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(S[6]C[4,6]C[6]O)	108.5823	1.143	6	108.5823	1.306	6	108.5823	1.306	6	108.5823	1.306	6	108.5823	1.306	6	108.5823	1.306	6
961	486	863	0:SP3_SP2_SP3	S[6]	C[3,6]	O	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[6]-4:O-1:O-1:	C[3,6]-4:C[3]-4:S[6]-4:C-4:	S[6]-4:	S[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)2	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3)	O(S[6]C[3,6]C[6]O)	S[6](C[3,6]C[3,6]C[3]C)(C[6]C[6]HH)(O)2{2|Cl<1>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]O[6]C)(C[3]C[3,6]Cl2)(S[6]C[6]OO)(CH3){1|C<4>,2|H<1>}	O(S[6]C[3,6]C[6]O)	107.3900	3.039	2	107.3900	9.236	2	107.3900	9.236	2	107.3900	9.236	2	107.3900	9.236	2	107.3900	9.236	2
961	490	490	0:SP3_SP3_SP3	S[6]	C	C	2:2:4:4:	4:4:4:4:	4:4:4:4:	O[6]-2:O[6]-2:C-4:C-4:	S[6]-4:C-4:C-4:C-4:	S[6]-4:C-4:C-4:C-4:	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2	C(S[6]O[6]2C)(CH3)3	C(S[6]O[6]2C)(CH3)3	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2{2|C<4>,3|H<1>}	C(S[6]O[6]2C)(CH3)3	C(S[6]O[6]2C)(CH3)3	117.4290	0.000	1	117.4290	0.000	1	117.4290	0.000	1	117.4290	0.000	1	117.4290	0.000	1	117.4290	0.000	1
961	490	622	0:SP3_SP3_SP3	S[6]	C	O[6]	2:2:4:4:	4:4:4:4:	4:4:	O[6]-2:O[6]-2:C-4:C-4:	S[6]-4:C-4:C-4:C-4:	C[6,6]-4:S[6]-4:	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2	C(S[6]O[6]2C)(CH3)3	O[6](C[6,6]C[5,6]C[6,6]H)(S[6]O[6]CC)	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2{2|C<4>,3|H<1>}	C(S[6]O[6]2C)(CH3)3	O[6](C[6,6]C[5,6]C[6,6]H)(S[6]O[6]CC){2|C<4>,2|H<1>,2|O<2>}	107.8430	2.564	2	107.8430	6.574	2	107.8430	6.574	2	108.2545	3.369	4	108.2545	3.369	4	108.2545	3.369	4
961	490	622	0:SP3_SP3_SP3	S[6]	C	O[6]	2:2:4:4:	4:4:4:4:	4:4:	O[6]-2:O[6]-2:C-4:C-4:	S[6]-4:C-4:C-4:C-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2	C(S[6]O[6]2C)(CH3)3	O[6](C[6]C[6,6]HH)(S[6]O[6]CC)	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2{2|C<4>,3|H<1>}	C(S[6]O[6]2C)(CH3)3	O[6](C[6]C[6,6]HH)(S[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	108.6660	1.690	2	108.6660	2.856	2	108.6660	2.856	2	108.2545	3.369	4	108.2545	3.369	4	108.2545	3.369	4
961	490	643	0:SP3_SP2_SP3	S[6]	C	C[6,6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:F-1:F-1:F-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O)	C(S[6]C[6,6a]N[6]O)(F)3	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(F)3	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]CO){2|C<3>,3|H<1>}	103.8270	0.000	1	103.8270	0.000	1	103.8270	0.000	1	107.4423	9.805	3	107.7085	6.820	4	107.7085	6.820	4
961	490	643	0:SP3_SP2_SP3	S[6]	C	C[6,6a]	3:2:4:1:	4:1:1:1:	3:3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O)	C(S[6]C[6,6a]N[6]O)(H)3	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(H)3	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO){2|H<1>,3|C<3>}	109.2500	0.071	2	109.2500	0.005	2	109.2500	0.005	2	107.4423	9.805	3	107.7085	6.820	4	107.7085	6.820	4
961	490	643	0:SP3_SP2_SP3	S[6]	C	C[6,6a]	3:2:4:1:	4:4:1:1:	3:3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O)	C(S[6]C[6,6a]N[6]O)(CH3)(H)2	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(CH3)(H)2	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO){2|H<1>,3|C<3>}	108.5070	0.000	1	108.5070	0.000	1	108.5070	0.000	1	108.5070	0.000	1	107.7085	6.820	4	107.7085	6.820	4
961	490	863	0:SP3_SP2_SP3	S[6]	C	O	3:2:4:1:	4:1:1:1:	4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:F-1:F-1:F-1:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O)	C(S[6]C[6,6a]N[6]O)(F)3	O(S[6]C[6,6a]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(F)3	O(S[6]C[6,6a]N[6]C)	101.9350	0.000	1	101.9350	0.000	1	101.9350	0.000	1	106.0283	12.592	3	106.9562	7.936	5	106.9562	7.936	5
961	490	863	0:SP3_SP2_SP3	S[6]	C	O	3:2:4:1:	4:1:1:1:	4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:H-1:H-1:H-1:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O)	C(S[6]C[6,6a]N[6]O)(H)3	O(S[6]C[6,6a]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(H)3	O(S[6]C[6,6a]N[6]C)	108.0750	0.226	2	108.0750	0.051	2	108.0750	0.051	2	106.0283	12.592	3	106.9562	7.936	5	106.9562	7.936	5
961	490	863	0:SP3_SP2_SP3	S[6]	C	O	3:2:4:1:	4:4:1:1:	4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:C-4:H-1:H-1:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O)	C(S[6]C[6,6a]N[6]O)(CH3)(H)2	O(S[6]C[6,6a]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(CH3)(H)2	O(S[6]C[6,6a]N[6]C)	108.1220	0.000	1	108.1220	0.000	1	108.1220	0.000	1	108.1220	0.000	1	106.9562	7.936	5	106.9562	7.936	5
961	490	863	0:SP3_SP2_SP3	S[6]	C	O	4:2:4:1:	4:1:1:1:	4:	C[6]-4:N[6]-2:C-4:O-1:	S[6]-4:H-1:H-1:H-1:	S[6]-4:	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O)	C(S[6]C[6]N[6]O)(H)3	O(S[6]C[6]N[6]C)	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O){1|C<4>,1|O<1>,2|H<1>}	C(S[6]C[6]N[6]O)(H)3	O(S[6]C[6]N[6]C)	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	106.9562	7.936	5	106.9562	7.936	5
961	490	914	0:SP3_SP2_SP3	S[6]	C	N[6]	3:2:4:1:	4:1:1:1:	3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:H-1:H-1:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O)	C(S[6]C[6,6a]N[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO){1|H<1>,4|C<3>}	104.4385	0.114	2	104.4385	0.013	2	104.4385	0.013	2	104.4385	0.013	2	104.9596	0.661	5	104.9596	0.661	5
961	490	914	0:SP3_SP2_SP3	S[6]	C	N[6]	3:2:4:1:	4:1:1:1:	4:3:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:F-1:F-1:F-1:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O)	C(S[6]C[6,6a]N[6]O)(F)3	N[6](S[6]C[6,6a]CO)(C[6]C[6a]C[6])	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(F)3	N[6](S[6]C[6,6a]CO)(C[6]C[6a]C[6]){1|H<1>,4|C<3>}	104.6140	0.000	1	104.6140	0.000	1	104.6140	0.000	1	104.6140	0.000	1	104.9596	0.661	5	104.9596	0.661	5
961	490	914	0:SP3_SP2_SP3	S[6]	C	N[6]	3:2:4:1:	4:4:1:1:	3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	S[6]-4:C-4:H-1:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O)	C(S[6]C[6,6a]N[6]O)(CH3)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O){1|H<1>,4|C<3>}	C(S[6]C[6,6a]N[6]O)(CH3)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO){1|I<1>,4|C<3>}	104.9440	0.000	1	104.9440	0.000	1	104.9440	0.000	1	104.9440	0.000	1	104.9596	0.661	5	104.9596	0.661	5
961	490	914	0:SP3_SP2_SP3	S[6]	C	N[6]	4:2:4:1:	4:1:1:1:	4:3:	C[6]-4:N[6]-2:C-4:O-1:	S[6]-4:H-1:H-1:H-1:	S[6]-4:C[6]-3:	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O)	C(S[6]C[6]N[6]O)(H)3	N[6](S[6]C[6]CO)(C[6]C[6]O)	S[6](C[6]C[6]HH)(N[6]C[6])(CH3)(O){1|C<4>,1|O<1>,2|H<1>}	C(S[6]C[6]N[6]O)(H)3	N[6](S[6]C[6]CO)(C[6]C[6]O){1|C<4>,1|N<2>,3|H<1>}	106.3630	0.000	1	106.3630	0.000	1	106.3630	0.000	1	106.3630	0.000	1	104.9596	0.661	5	104.9596	0.661	5
961	542	622	6:SP3_SP2_SP2	S[6]	N[5,6]	O[6]	3:2:1:1:	3:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-3:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(S[6]O[6]OO){2|H<1>,5|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	98.7486	0.000	1	98.7486	0.000	1	98.7486	0.000	1	98.7486	0.000	1	99.9993	3.831	3	99.9993	3.831	3
961	542	622	6:SP3_SP2_SP2	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:3:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O){3|C<3>,3|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	98.9944	0.000	1	98.9944	0.000	1	100.6247	5.316	2	100.6247	5.316	2	99.9993	3.831	3	99.9993	3.831	3
961	542	622	6:SP3_SP2_SP2	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:3:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(S[6]O[6]OO)(C[5]N[5]H)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(S[6]O[6]OO)(C[5]N[5]H){1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	102.2550	0.000	1	102.2550	0.000	1	100.6247	5.316	2	100.6247	5.316	2	99.9993	3.831	3	99.9993	3.831	3
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	3:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-3:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(S[6]O[6]OO){1|C<4>,1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	97.1810	0.000	1	97.1810	0.000	1	97.1810	0.000	1	97.1810	0.000	1	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(S[6]O[6]OO){4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	103.0085	0.678	4	103.0085	0.460	4	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){3|C<3>,3|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	103.3650	0.000	1	103.5095	0.042	2	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<2>,2|C<3>,2|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	103.6540	0.000	1	103.5095	0.042	2	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){2|C<3>,3|C<4>}	103.3815	0.088	2	103.3815	0.008	2	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	103.5990	0.000	1	103.0850	0.528	2	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|S<4>,2|C<3>,2|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|O<2>,2|C<3>,2|C<4>}	102.5710	0.000	1	103.0850	0.528	2	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|N<3>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	102.9640	0.000	1	102.9640	0.000	1	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|O<2>,2|C<4>,4|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO){2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	103.2020	0.000	1	103.2020	0.000	1	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP2_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<3>,2|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	103.6940	0.000	1	103.6940	0.000	1	103.2189	0.224	13	103.2189	0.224	13	102.7876	2.810	14	102.7876	2.810	14
961	542	622	6:SP3_SP3_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	4:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5,5]-4:S[6]-4:	S[6]-4:C[6]-4:	S[6](N[5,6]C[5,5]C[5,6])(O[6]C[6])(O)2	N[5,6](C[5,6]C[5]C[6]H)(C[5,5]C[5]3)(S[6]O[6]OO)	O[6](S[6]N[5,6]OO)(C[6]C[6]HH)	S[6](N[5,6]C[5,5]C[5,6])(O[6]C[6])(O)2{3|H<1>,5|C<4>}	N[5,6](C[5,6]C[5]C[6]H)(C[5,5]C[5]3)(S[6]O[6]OO){1|C<3>,3|C<4>,9|H<1>}	O[6](S[6]N[5,6]OO)(C[6]C[6]HH){2|C<4>,2|H<1>}	100.0986	0.225	4	100.0986	0.050	4	100.0986	0.050	4	99.9817	0.106	5	99.9817	0.106	5	99.9817	0.106	5
961	542	622	6:SP3_SP3_SP3	S[6]	N[5,6]	O[6]	3:2:1:1:	4:4:4:	4:4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5,6]-4:S[6]-4:	S[6]-4:C[6]-4:	S[6](N[5,6]C[5,6]2)(O[6]C[6])(O)2	N[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(S[6]O[6]OO)	O[6](S[6]N[5,6]OO)(C[6]C[6]HH)	S[6](N[5,6]C[5,6]2)(O[6]C[6])(O)2{3|H<1>,5|C<4>}	N[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(S[6]O[6]OO){1|C<3>,3|C<4>,9|H<1>}	O[6](S[6]N[5,6]OO)(C[6]C[6]HH){2|C<4>,2|H<1>}	99.5139	0.000	1	99.5139	0.000	1	99.5139	0.000	1	99.9817	0.106	5	99.9817	0.106	5	99.9817	0.106	5
961	542	643	6:SP3_SP2_SP2	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	3:3:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO)	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]Cl)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2{1|Cl<1>,1|N<2>,1|N<3>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]Cl){2|H<1>,3|C<3>}	99.1188	0.000	1	99.1188	0.000	1	98.7279	0.306	2	98.7279	0.306	2	100.6063	10.737	3	100.6063	10.737	3
961	542	643	6:SP3_SP2_SP2	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	3:3:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO)	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2{1|H<1>,1|N<2>,1|N<3>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	98.3371	0.000	1	98.3371	0.000	1	98.7279	0.306	2	98.7279	0.306	2	100.6063	10.737	3	100.6063	10.737	3
961	542	643	6:SP3_SP2_SP2	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:3:	3:3:4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H)	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	104.3630	0.000	1	104.3630	0.000	1	104.3630	0.000	1	104.3630	0.000	1	100.6063	10.737	3	100.6063	10.737	3
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:3:	3:3:4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H)	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	104.1670	0.000	1	104.1670	0.000	1	104.1670	0.000	1	104.1670	0.000	1	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6,6]-4:S[6]-4:C[5]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]C[5])(O)2	N[5,6](C[5,6,6]C[5,6,6]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]H)	C[6,6a](C[6,6a]C[5,6,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6,6]C[5,6,6]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]H){2|C<3>,2|C<4>,3|H<1>}	C[6,6a](C[6,6a]C[5,6,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	103.1790	0.000	1	103.1790	0.000	1	103.1790	0.000	1	103.6920	0.526	2	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:3:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]C)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]C){2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	104.2050	0.000	1	104.2050	0.000	1	104.2050	0.000	1	103.6920	0.526	2	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S[6]-4:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]2)(O)2	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO)	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]2)(O)2{1|Br<1>,2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	102.7270	0.000	1	102.7270	0.000	1	102.7270	0.000	1	102.7270	0.000	1	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]BrH)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|Br<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]BrH){1|Br<1>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	102.0340	0.000	1	102.0340	0.000	1	102.8782	5.468	6	102.8782	5.468	6	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]CH)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]CH){2|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	104.4970	0.000	1	104.4970	0.000	1	102.8782	5.468	6	102.8782	5.468	6	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5,6]HH)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5,6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	99.1209	0.000	1	99.1209	0.000	1	102.8782	5.468	6	102.8782	5.468	6	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH){1|C<4>,2|C<3>,5|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	102.0500	0.000	1	103.8723	3.462	3	102.8782	5.468	6	102.8782	5.468	6	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH){3|C<3>,5|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	104.7835	1.394	2	103.8723	3.462	3	102.8782	5.468	6	102.8782	5.468	6	103.0770	2.772	12	103.0770	2.772	12
961	542	643	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6a]	3:3:1:1:	6:4:4:	3:4:3:	N[5,6]-3:C[6,6a]-3:O-1:O-1:	Ga[5,5,6,6]-6:S[6]-4:C[5]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](N[5,6]Ga[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(O)2	N[5,6](Ga[5,5,6,6]N[5,6]3O[6]2)(S[6]C[6,6a]OO)(C[5]C[5,6]HH)	C[6,6a](C[6,6a]C[6a]O[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	S[6](N[5,6]Ga[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(O)2{2|O<2>,3|C<3>,3|H<1>,3|N<3>}	N[5,6](Ga[5,5,6,6]N[5,6]3O[6]2)(S[6]C[6,6a]OO)(C[5]C[5,6]HH){1|C<4>,1|S<4>,7|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|Ga<6>,1|C<3>,1|S<4>,2|C<4>}	102.6885	0.139	2	102.6885	0.019	2	102.6885	0.019	2	102.6885	0.019	2	103.0770	2.772	12	103.0770	2.772	12
961	542	727	6:SP3_SP2_SP3	S[6]	N[5,6]	C[5a,6]	3:3:1:1:	4:4:4:	3:4:2:	C[5a,6]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[5a,6]OO)(C[5]C[5]HH)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a])	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[5a,6]OO)(C[5]C[5]HH){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a]){2|C<4>,4|H<1>}	97.5324	0.541	4	97.5324	0.292	4	97.5324	0.292	4	97.5324	0.292	4	97.5324	0.292	4	97.5324	0.292	4
961	542	762	6:SP3_SP2_SP2	S[6]	N[5,6]	C[6]	3:3:1:1:	3:4:4:	4:3:4:	N[5,6]-3:C[6]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)(O)2	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO)	C[6](S[6]N[5,6]OO)(C[6]N[6]H)(CH3)	S[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)(O)2{1|C<4>,1|N<2>,1|S<2>,3|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO){1|C<3>,1|C<4>,2|H<1>}	C[6](S[6]N[5,6]OO)(C[6]N[6]H)(CH3){1|C<3>,1|C<4>}	100.4080	0.000	1	100.4080	0.000	1	100.4080	0.000	1	100.4080	0.000	1	100.4080	0.000	1	100.4080	0.000	1
961	542	762	6:SP3_SP2_SP3	S[6]	N[5,6]	C[6,6]	3:3:1:1:	4:4:2:	4:4:3:	C[6,6]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:N[5]-2:	C[6,6]-4:S[6]-4:C[6]-3:	S[6](C[6,6]C[6,6]C[6])(N[5,6]C[5,6]N[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6]OO)(N[5]C[5])	C[6,6](C[6,6]C[6]2H)(S[6]N[5,6]OO)(C[6]C[6]H)	S[6](C[6,6]C[6,6]C[6])(N[5,6]C[5,6]N[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6]OO)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	C[6,6](C[6,6]C[6]2H)(S[6]N[5,6]OO)(C[6]C[6]H){1|C<3>,1|C<4>,1|N<2>,5|H<1>}	96.9131	0.000	1	96.9131	0.000	1	96.9131	0.000	1	96.9131	0.000	1	96.9131	0.000	1	96.9131	0.000	1
961	542	856	6:SP3_SP3_SP3	S[6]	N[5,6]	N[6]	3:3:1:1:	4:4:4:	4:4:1:	N[5,6]-3:N[6]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](N[5,6]C[5,6]C[5])(N[6]C[6]H)(O)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(S[6]N[6]OO)	N[6](S[6]N[5,6]OO)(C[6]C[6]CH)(H)	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>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(S[6]N[6]OO){1|C<4>,7|H<1>}	N[6](S[6]N[5,6]OO)(C[6]C[6]CH)(H){2|C<4>,2|H<1>}	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1	107.3040	0.000	1
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:2:1:1:	3:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-3:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(S[6]O[6]OO){2|H<1>,5|C<3>}	O(S[6]N[5,6]O[6]O)	110.6590	2.131	2	110.6590	4.542	2	110.6590	4.542	2	110.6590	4.542	2	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:2:1:1:	4:4:3:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O){3|C<3>,3|H<1>}	O(S[6]N[5,6]O[6]O)	109.5780	1.520	2	109.5780	2.311	2	109.0012	1.834	4	109.0012	1.834	4	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:2:1:1:	4:4:3:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(S[6]O[6]OO)(C[5]N[5]H)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(S[6]O[6]OO)(C[5]N[5]H){1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	108.4245	1.364	2	108.4245	1.861	2	109.0012	1.834	4	109.0012	1.834	4	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2{1|Cl<1>,1|N<2>,1|N<3>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(S[6]C[6,6a]N[5,6]O)	107.3690	1.440	2	107.5410	1.117	4	107.5410	1.117	4	107.5410	1.117	4	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2{1|H<1>,1|N<2>,1|N<3>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(S[6]C[6,6a]N[5,6]O)	107.7130	1.078	2	107.5410	1.117	4	107.5410	1.117	4	107.5410	1.117	4	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:3:1:1:	3:4:4:	4:	N[5,6]-3:C[6]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)(O)2	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO)	O(S[6]N[5,6]C[6]O)	S[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)(O)2{1|C<4>,1|N<2>,1|S<2>,3|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO){1|C<3>,1|C<4>,2|H<1>}	O(S[6]N[5,6]C[6]O)	108.3590	0.288	2	108.3590	0.083	2	108.3590	0.083	2	108.3590	0.083	2	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP2	S[6]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[5,6]O)	107.6140	0.100	2	107.6140	0.010	2	107.6140	0.010	2	107.6140	0.010	2	108.5309	2.238	14	108.5309	2.238	14
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	3:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-3:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]HH)(S[6]O[6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	110.6985	3.480	2	110.6985	12.108	2	110.6985	12.108	2	110.6985	12.108	2	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5,5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,5]C[5,6])(O[6]C[6])(O)2	N[5,6](C[5,6]C[5]C[6]H)(C[5,5]C[5]3)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,5]C[5,6])(O[6]C[6])(O)2{3|H<1>,5|C<4>}	N[5,6](C[5,6]C[5]C[6]H)(C[5,5]C[5]3)(S[6]O[6]OO){1|C<3>,3|C<4>,9|H<1>}	O(S[6]N[5,6]O[6]O)	110.9225	1.504	8	110.9225	2.263	8	110.9225	2.263	8	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5,6]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]2)(O[6]C[6])(O)2	N[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]2)(O[6]C[6])(O)2{3|H<1>,5|C<4>}	N[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6]H)(S[6]O[6]OO){1|C<3>,3|C<4>,9|H<1>}	O(S[6]N[5,6]O[6]O)	111.1445	1.761	2	111.1445	3.103	2	111.1445	3.103	2	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(S[6]O[6]OO){4|C<3>}	O(S[6]N[5,6]O[6]O)	109.1326	1.262	8	109.1326	1.593	8	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){3|C<3>,3|H<1>}	O(S[6]N[5,6]O[6]O)	109.4870	1.049	2	109.2545	0.574	4	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<2>,2|C<3>,2|H<1>}	O(S[6]N[5,6]O[6]O)	109.0220	0.635	2	109.2545	0.574	4	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	108.8125	1.269	4	108.8125	1.611	4	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	O(S[6]N[5,6]O[6]O)	108.7420	0.113	2	108.9675	1.822	4	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|S<4>,2|C<3>,2|H<1>}	O(S[6]N[5,6]O[6]O)	109.1930	2.291	2	108.9675	1.822	4	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|N<3>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	O(S[6]N[5,6]O[6]O)	108.2205	0.975	2	108.2205	0.951	2	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|O<2>,2|C<4>,4|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO){2|H<1>,4|C<3>}	O(S[6]N[5,6]O[6]O)	109.5140	1.392	2	109.5140	1.937	2	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:2:1:1:	4:4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<3>,2|H<1>}	O(S[6]N[5,6]O[6]O)	108.9560	2.662	2	108.9560	7.084	2	109.0223	1.417	26	109.5625	2.336	36	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:2:	4:	C[6,6]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:N[5]-2:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(N[5,6]C[5,6]N[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6]OO)(N[5]C[5])	O(S[6]C[6,6]N[5,6]O)	S[6](C[6,6]C[6,6]C[6])(N[5,6]C[5,6]N[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6]OO)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(S[6]C[6,6]N[5,6]O)	109.8070	2.233	2	109.8070	4.986	2	109.8070	4.986	2	109.8070	4.986	2	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6,6]-4:S[6]-4:C[5]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]C[5])(O)2	N[5,6](C[5,6,6]C[5,6,6]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6,6]C[5,6,6]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]H){2|C<3>,2|C<4>,3|H<1>}	O(S[6]C[6,6a]N[5,6]O)	107.5610	0.460	2	107.5610	0.211	2	107.5610	0.211	2	107.6020	0.092	6	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]C)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]C){2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[5,6]O)	107.8105	0.214	2	107.8105	0.046	2	107.6225	0.082	4	107.6020	0.092	6	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[5,6]O)	107.4345	0.240	2	107.4345	0.057	2	107.6225	0.082	4	107.6020	0.092	6	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[5a,6]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[5a,6]OO)(C[5]C[5]HH)	O(S[6]C[5a,6]N[5,6]O)	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[5a,6]OO)(C[5]C[5]HH){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	O(S[6]C[5a,6]N[5,6]O)	110.8989	3.397	8	110.8989	11.538	8	110.8989	11.538	8	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]2)(O)2	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]2)(O)2{1|Br<1>,2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO){1|C<4>,3|C<3>,3|H<1>}	O(S[6]C[6,6a]N[5,6]O)	107.9120	0.078	2	107.9120	0.006	2	107.9120	0.006	2	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]BrH)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|Br<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]BrH){1|Br<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[5,6]O)	108.0255	0.397	2	108.0255	0.157	2	108.4062	3.200	12	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]CH)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]CH){2|C<3>,3|H<1>}	O(S[6]C[6,6a]N[5,6]O)	108.2795	2.099	2	108.2795	4.407	2	108.4062	3.200	12	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5,6]HH)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5,6]HH){2|C<3>,2|C<4>,4|H<1>}	O(S[6]C[6,6a]N[5,6]O)	110.5840	4.118	2	110.5840	16.959	2	108.4062	3.200	12	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH){1|C<4>,2|C<3>,5|H<1>}	O(S[6]C[6,6a]N[5,6]O)	107.7985	0.733	2	107.8493	0.401	6	108.4062	3.200	12	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:C[5]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(S[6]C[6,6a]OO)(C[5]C[5]HH){3|C<3>,5|H<1>}	O(S[6]C[6,6a]N[5,6]O)	107.8748	0.697	4	107.8493	0.401	6	108.4062	3.200	12	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	4:4:4:	4:	N[5,6]-3:N[6]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(N[6]C[6]H)(O)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(S[6]N[6]OO)	O(S[6]N[5,6]N[6]O)	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>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(S[6]N[6]OO){1|C<4>,7|H<1>}	O(S[6]N[5,6]N[6]O)	107.2970	1.329	2	107.2970	1.767	2	107.2970	1.767	2	109.1035	6.901	24	109.4272	4.383	74	109.4272	4.383	74
961	542	863	0:SP3_SP2_SP3	S[6]	N[5,6]	O	3:3:1:1:	6:4:4:	4:	N[5,6]-3:C[6,6a]-3:O-1:O-1:	Ga[5,5,6,6]-6:S[6]-4:C[5]-4:	S[6]-4:	S[6](N[5,6]Ga[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(O)2	N[5,6](Ga[5,5,6,6]N[5,6]3O[6]2)(S[6]C[6,6a]OO)(C[5]C[5,6]HH)	O(S[6]C[6,6a]N[5,6]O)	S[6](N[5,6]Ga[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(O)2{2|O<2>,3|C<3>,3|H<1>,3|N<3>}	N[5,6](Ga[5,5,6,6]N[5,6]3O[6]2)(S[6]C[6,6a]OO)(C[5]C[5,6]HH){1|C<4>,1|S<4>,7|C<3>}	O(S[6]C[6,6a]N[5,6]O)	112.0645	1.573	4	112.0645	2.475	4	112.0645	2.475	4	112.0645	2.475	4	109.4272	4.383	74	109.4272	4.383	74
961	622	622	6:SP3_SP2_SP2	S[6]	O[6]	O[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](O[6]C[6,6a])2(O)2	O[6](C[6,6a]C[6,6a,6a]C[6a])(S[6]O[6]OO)	O[6](C[6,6a]C[6,6a,6a]C[6,6a])(S[6]O[6]OO)	S[6](O[6]C[6,6a])2(O)2{3|C<3>}	O[6](C[6,6a]C[6,6a,6a]C[6a])(S[6]O[6]OO){1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a,6a]C[6,6a])(S[6]O[6]OO){4|C<3>}	101.1520	0.000	1	101.1520	0.000	1	101.1520	0.000	1	101.1520	0.000	1	101.1520	0.000	1	101.1520	0.000	1
961	622	622	6:SP3_SP3_SP3	S[6]	O[6]	O[6]	2:2:1:1:	4:4:	4:4:	O[6]-2:O[6]-2:O-1:O-1:	C[3x6]-4:S[6]-4:	C[3x6]-4:S[6]-4:	S[6](O[6]C[3x6])2(O)2	O[6](C[3x6]C[3x6]C[4x6]H)(S[6]O[6]OO)	O[6](C[3x6]C[3x6]C[4x6]H)(S[6]O[6]OO)	S[6](O[6]C[3x6])2(O)2{2|H<1>,3|C<4>}	O[6](C[3x6]C[3x6]C[4x6]H)(S[6]O[6]OO){2|C<4>,2|H<1>,2|O<2>}	O[6](C[3x6]C[3x6]C[4x6]H)(S[6]O[6]OO){2|C<4>,2|H<1>,2|O<2>}	102.4240	0.000	1	102.4240	0.000	1	102.4240	0.000	1	101.9537	0.236	3	103.7064	6.011	5	103.7064	6.011	5
961	622	622	6:SP3_SP3_SP3	S[6]	O[6]	O[6]	2:2:1:1:	4:4:	4:4:	O[6]-2:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6])2(O)2	O[6](C[6]C[6]CH)(S[6]O[6]OO)	O[6](C[6]C[6]CH)(S[6]O[6]OO)	S[6](O[6]C[6])2(O)2{2|H<1>,3|C<4>}	O[6](C[6]C[6]CH)(S[6]O[6]OO){1|C<4>,2|H<1>}	O[6](C[6]C[6]CH)(S[6]O[6]OO){1|C<4>,2|H<1>}	101.4540	0.000	1	101.4540	0.000	1	101.7185	0.140	2	101.9537	0.236	3	103.7064	6.011	5	103.7064	6.011	5
961	622	622	6:SP3_SP3_SP3	S[6]	O[6]	O[6]	2:2:1:1:	4:4:	4:4:	O[6]-2:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6])2(O)2	O[6](C[6]C[6]HH)(S[6]O[6]OO)	O[6](C[6]C[6]HH)(S[6]O[6]OO)	S[6](O[6]C[6])2(O)2{1|C<4>,4|H<1>}	O[6](C[6]C[6]HH)(S[6]O[6]OO){3|C<4>}	O[6](C[6]C[6]HH)(S[6]O[6]OO){3|C<4>}	101.9830	0.000	1	101.9830	0.000	1	101.7185	0.140	2	101.9537	0.236	3	103.7064	6.011	5	103.7064	6.011	5
961	622	622	6:SP3_SP3_SP3	S[6]	O[6]	O[6]	2:2:4:4:	4:4:	4:4:	O[6]-2:O[6]-2:C-4:C-4:	C[6,6]-4:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2	O[6](C[6,6]C[5,6]C[6,6]H)(S[6]O[6]CC)	O[6](C[6]C[6,6]HH)(S[6]O[6]CC)	S[6](O[6]C[6,6])(O[6]C[6])(CC3)2{2|C<4>,3|H<1>}	O[6](C[6,6]C[5,6]C[6,6]H)(S[6]O[6]CC){2|C<4>,2|H<1>,2|O<2>}	O[6](C[6]C[6,6]HH)(S[6]O[6]CC){1|C<4>,1|H<1>,1|O<2>}	105.8200	0.000	1	105.8200	0.000	1	105.8200	0.000	1	105.8200	0.000	1	103.7064	6.011	5	103.7064	6.011	5
961	622	622	6:SP3_SP3_SP3	S[6]	O[6]	O[6]	3:3:2:2:	4:4:	4:4:	C[6a]-3:C[6a]-3:O[6]-2:O[6]-2:	S[6]-4:C[6]-4:	S[6]-4:C[6]-4:	S[6](C[6a]C[6a]2)2(O[6]C[6])2	O[6](S[6]C[6a]2O[6])(C[6]C[6]CH)	O[6](S[6]C[6a]2O[6])(C[6]C[6]CH)	S[6](C[6a]C[6a]2)2(O[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	O[6](S[6]C[6a]2O[6])(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	O[6](S[6]C[6a]2O[6])(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	106.8510	0.000	1	106.8510	0.000	1	106.8510	0.000	1	106.8510	0.000	1	103.7064	6.011	5	103.7064	6.011	5
961	622	643	0:SP3_SP2_SP3	S[6]	O[6]	C[6a]	3:3:2:2:	4:4:	4:3:3:	C[6a]-3:C[6a]-3:O[6]-2:O[6]-2:	S[6]-4:C[6]-4:	S[6]-4:C[6a]-3:C[6a]-3:	S[6](C[6a]C[6a]2)2(O[6]C[6])2	O[6](S[6]C[6a]2O[6])(C[6]C[6]CH)	C[6a](S[6]C[6a]O[6]2)(C[6a]C[6a]H)2	S[6](C[6a]C[6a]2)2(O[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	O[6](S[6]C[6a]2O[6])(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	C[6a](S[6]C[6a]O[6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>}	109.4235	1.044	4	109.4235	1.091	4	109.4235	1.091	4	109.4235	1.091	4	109.4235	1.091	4	109.4235	1.091	4
961	622	643	6:SP3_SP2_SP3	S[6]	O[6]	C[6,6a]	3:2:2:1:	4:4:	3:3:4:	C[6,6a]-3:O[6]-2:N-2:O-1:	S[6]-4:C[6]-4:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O)	O[6](S[6]C[6,6a]NO)(C[6]C[6]CH)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]O[6]NO)	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O){2|C<3>,2|C<4>,2|H<1>}	O[6](S[6]C[6,6a]NO)(C[6]C[6]CH){2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]O[6]NO){1|C<3>,1|C<4>,4|H<1>}	100.7760	0.000	1	100.7760	0.000	1	100.7760	0.000	1	100.7760	0.000	1	100.7760	0.000	1	100.7760	0.000	1
961	622	762	6:SP3_SP2_SP2	S[6]	O[6]	C[6,6]	3:2:1:1:	3:4:	3:4:4:	C[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6,6]-3:C[6]-4:S[6]-4:	S[6](C[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)	C[6,6](C[6,6]C[6,6a]O[6])(C[6]C[6a]C[6]H)(S[6]O[6]OO)	S[6](C[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|H<1>,1|O<2>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO){1|C<4>,1|H<1>,3|C<3>}	C[6,6](C[6,6]C[6,6a]O[6])(C[6]C[6a]C[6]H)(S[6]O[6]OO){1|C<2>,5|C<3>}	101.5980	0.000	1	101.5980	0.000	1	101.5980	0.000	1	101.5980	0.000	1	101.5980	0.000	1	102.1324	0.689	5
961	622	762	6:SP3_SP2_SP2	S[6]	O[6]	C[6]	2:3:1:1:	3:4:	3:4:4:	O[6]-2:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:C-4:S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2{1|O<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO){2|C<3>}	103.0880	0.000	1	102.9180	0.058	2	102.9180	0.058	2	102.9180	0.058	2	102.2660	0.800	4	102.1324	0.689	5
961	622	762	6:SP3_SP2_SP2	S[6]	O[6]	C[6]	2:3:1:1:	3:4:	3:4:4:	O[6]-2:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:C-4:S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO){1|C<4>,1|H<1>,3|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO){2|C<3>}	102.7480	0.000	1	102.9180	0.058	2	102.9180	0.058	2	102.9180	0.058	2	102.2660	0.800	4	102.1324	0.689	5
961	622	762	6:SP3_SP2_SP2	S[6]	O[6]	C[6]	3:2:1:1:	3:4:	3:3:4:	C[6]-3:O[6]-2:O-1:O-1:	C[6,6]-3:S[6]-4:	C[6]-3:C[6a]-3:S[6]-4:	S[6](C[6]C[6a]C[6])(O[6]C[6,6])(O)2	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO)	C[6](C[6]C[6,6]H)(C[6a]C[6a]2)(S[6]O[6]OO)	S[6](C[6]C[6a]C[6])(O[6]C[6,6])(O)2{1|H<1>,4|C<3>}	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO){1|S<4>,4|C<3>}	C[6](C[6]C[6,6]H)(C[6a]C[6a]2)(S[6]O[6]OO){1|S<4>,2|H<1>,3|C<3>}	102.1800	0.000	1	102.1800	0.000	1	102.1800	0.000	1	102.1800	0.000	1	102.2660	0.800	4	102.1324	0.689	5
961	622	762	6:SP3_SP2_SP2	S[6]	O[6]	C[6]	3:2:1:1:	3:4:	3:4:3:	C[6]-3:O[6]-2:O-1:O-1:	C[6]-3:S[6]-4:	C[6a]-3:S[6]-4:C[6]-3:	S[6](C[6]C[6a]C[6])(O[6]C[6])(O)2	O[6](C[6]C[6a]C[6])(S[6]C[6]OO)	C[6](C[6a]C[6a]2)(S[6]O[6]OO)(C[6]C[6]H)	S[6](C[6]C[6a]C[6])(O[6]C[6])(O)2{1|H<1>,4|C<3>}	O[6](C[6]C[6a]C[6])(S[6]C[6]OO){5|C<3>}	C[6](C[6a]C[6a]2)(S[6]O[6]OO)(C[6]C[6]H){2|H<1>,4|C<3>}	101.0480	0.000	1	101.0480	0.000	1	101.0480	0.000	1	101.0480	0.000	1	102.2660	0.800	4	102.1324	0.689	5
961	622	856	6:SP3_SP2_SP2	S[6]	O[6]	N[6,6]	3:2:1:1:	3:4:	3:4:4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6,6]-3:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	N[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(S[6]O[6]OO)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|C<4>,1|H<1>,3|C<3>}	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>}	100.7200	0.451	2	100.7200	0.204	2	100.7200	0.204	2	100.7200	0.204	2	100.4427	0.333	3	100.8285	2.048	10
961	622	856	6:SP3_SP2_SP2	S[6]	O[6]	N[6,6]	3:2:1:1:	3:4:	4:4:3:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6,6]-4:S[6]-4:C[6]-3:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	N[6,6](C[6,6]C[6,6a]C[6]P)(S[6]O[6]OO)(C[6]C[6]O)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|C<4>,1|H<1>,3|C<3>}	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>}	99.8880	0.000	1	99.8880	0.000	1	99.8880	0.000	1	99.8880	0.000	1	100.4427	0.333	3	100.8285	2.048	10
961	622	856	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	103.4070	0.479	2	103.4070	0.230	2	102.0918	5.304	3	102.0918	5.304	3	100.9939	2.855	7	100.8285	2.048	10
961	622	856	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	99.4613	0.000	1	99.4613	0.000	1	102.0918	5.304	3	102.0918	5.304	3	100.9939	2.855	7	100.8285	2.048	10
961	622	856	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:C-4:	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	100.0190	0.000	1	100.0190	0.000	1	100.0190	0.000	1	100.0190	0.000	1	100.9939	2.855	7	100.8285	2.048	10
961	622	856	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	3:2:1:1:	4:3:	4:3:1:	N[6]-3:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:C[6]-3:H-1:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	N[6](S[6]O[6]OO)(C[6]C[6]O)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<1>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|C<3>,2|H<1>}	N[6](S[6]O[6]OO)(C[6]C[6]O)(H){1|C<3>,1|H<1>}	100.2210	0.283	3	100.2210	0.080	3	100.2210	0.080	3	100.2210	0.080	3	100.9939	2.855	7	100.8285	2.048	10
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6,6]	3:2:1:1:	3:4:	4:4:4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6,6]-4:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|H<1>,2|C<3>,2|C<4>}	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO){4|C<3>}	103.0140	0.000	1	103.0140	0.000	1	103.1530	0.039	2	103.1530	0.039	2	103.1530	0.039	2	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6,6]	3:2:1:1:	3:4:	4:4:4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6,6]-4:C[6]-4:S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	N[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]2H)(S[6]O[6]OO)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|H<1>,2|C<3>,2|C<4>}	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>}	103.2920	0.000	1	103.2920	0.000	1	103.1530	0.039	2	103.1530	0.039	2	103.1530	0.039	2	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<2>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	103.3480	0.000	1	104.0014	0.333	7	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	104.1290	0.677	2	104.0014	0.333	7	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	104.1010	0.588	4	104.0014	0.333	7	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[5a]H)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[5a]H)(S[6]O[6]OO)(H){4|C<3>}	103.4220	0.000	1	103.4220	0.000	1	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	102.8970	0.000	1	101.1887	5.837	2	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	99.4804	0.000	1	101.1887	5.837	2	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:1:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H){4|C<3>}	104.2980	0.926	2	104.2980	0.858	2	103.5338	2.036	12	103.5338	2.036	12	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:C-4:	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[5]H)(S[6]O[6]OO)(CH3)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6,6a]C[5]H)(S[6]O[6]OO)(CH3){1|F<1>,4|C<3>}	103.2970	0.000	1	103.2970	0.000	1	102.1238	1.501	4	102.1238	1.501	4	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:C-4:	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH){2|C<3>}	102.3985	0.088	2	102.3985	0.008	2	102.1238	1.501	4	102.1238	1.501	4	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:3:1:1:	3:4:	4:4:4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:C-4:	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,2|C<3>,2|C<4>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	100.4010	0.000	1	100.4010	0.000	1	102.1238	1.501	4	102.1238	1.501	4	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	3:2:1:1:	4:4:	4:4:1:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	104.8480	0.000	1	104.8480	0.000	1	104.8480	0.000	1	104.8480	0.000	1	103.2793	2.218	17	103.2660	1.975	19
961	622	856	6:SP3_SP3_SP3	S[6]	O[6]	N[6]	3:2:1:1:	4:4:	4:4:1:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[5,6,6]HH)(S[6]N[6]OO)	N[6](C[6]C[5,6,6]HH)(S[6]O[6]OO)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<4>,4|H<1>}	O[6](C[6]C[5,6,6]HH)(S[6]N[6]OO){1|H<1>,3|C<4>}	N[6](C[6]C[5,6,6]HH)(S[6]O[6]OO)(H){3|C<4>}	105.4910	0.000	1	105.4910	0.000	1	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5
961	622	856	6:SP3_SP3_SP3	S[6]	O[6]	N[6]	3:2:1:1:	4:4:	4:4:1:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]2H)(S[6]N[6]OO)	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,2|C<4>,2|H<1>}	O[6](C[6]C[6]2H)(S[6]N[6]OO){3|C<4>,4|H<1>}	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H){1|C<4>,2|H<1>}	105.3000	0.000	1	105.3000	0.000	1	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5
961	622	856	6:SP3_SP3_SP3	S[6]	O[6]	N[6]	3:2:1:1:	4:4:	4:4:1:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{2|C<4>,3|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,1|O<2>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H){1|C<4>,1|H<1>,1|O<2>}	105.1880	0.031	2	105.1880	0.001	2	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5
961	622	856	6:SP3_SP3_SP3	S[6]	O[6]	N[6]	3:2:1:1:	4:4:	4:4:1:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	101.1940	0.000	1	101.1940	0.000	1	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5	104.4722	3.374	5
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[5a,6]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[5a,6])(N[6]C[6])(O)2	O[6](C[5a,6]N[5a,6]C[5a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[5a,6])(N[6]C[6])(O)2{1|C<3>,2|N<3>}	O[6](C[5a,6]N[5a,6]C[5a])(S[6]N[6]OO){1|H<1>,1|N<2>,2|C<3>}	O(S[6]N[6]O[6]O)	104.8042	1.140	4	104.8042	1.300	4	104.8042	1.300	4	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	O(S[6]N[6]O[6]O)	105.0577	1.749	4	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	O(S[6]N[6]O[6]O)	106.4136	2.520	10	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	O(S[6]N[6]O[6]O)	105.9675	1.729	2	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|N<3>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	O(S[6]N[6]O[6]O)	105.9230	2.910	2	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|P<4>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	O(S[6]N[6]O[6]O)	106.8570	1.295	2	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{2|C<3>,2|C<4>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	O(S[6]N[6]O[6]O)	106.9625	0.952	2	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	O(S[6]N[6]O[6]O)	106.3740	3.070	2	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	O(S[6]N[6]O[6]O)	106.5330	1.783	2	106.2154	4.048	26	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,2|C<3>}	O[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]N[6]OO){4|C<3>}	O(S[6]N[6]O[6]O)	105.9222	1.946	4	105.9222	3.789	4	106.1763	3.892	30	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])2(O)2	O[6](C[6,6a]C[6,6a,6a]C[6,6a])(S[6]O[6]OO)	O(S[6]O[6]2O)	S[6](O[6]C[6,6a])2(O)2{3|C<3>}	O[6](C[6,6a]C[6,6a,6a]C[6,6a])(S[6]O[6]OO){4|C<3>}	O(S[6]O[6]2O)	107.8375	2.633	2	107.8375	6.930	2	107.8732	4.300	4	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	3:4:	4:	O[6]-2:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])2(O)2	O[6](C[6,6a]C[6,6a,6a]C[6a])(S[6]O[6]OO)	O(S[6]O[6]2O)	S[6](O[6]C[6,6a])2(O)2{3|C<3>}	O[6](C[6,6a]C[6,6a,6a]C[6a])(S[6]O[6]OO){1|H<1>,3|C<3>}	O(S[6]O[6]2O)	107.9090	2.442	2	107.9090	5.965	2	107.8732	4.300	4	106.2105	4.018	38	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	4:3:	4:	N[6]-2:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:	S[6](N[6]C[6])(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6])(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<1>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|C<3>,1|H<1>}	O(S[6]N[6]O[6]O)	104.6790	1.041	18	104.7730	1.326	22	104.7730	1.326	22	104.7730	1.326	22	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:2:1:1:	4:3:	4:	N[6]-2:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:	S[6](N[6]C[6])(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6])(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<2>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|C<3>,1|H<1>}	O(S[6]N[6]O[6]O)	105.1958	1.690	4	104.7730	1.326	22	104.7730	1.326	22	104.7730	1.326	22	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2{1|O<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6]O[6]O)	105.5840	1.943	2	105.6273	2.860	4	105.6273	2.860	4	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6]O[6]O)	105.6705	2.190	2	105.6273	2.860	4	105.6273	2.860	4	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[6]O[6]O)	106.0055	2.297	2	106.5472	2.423	10	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[6]O[6]O)	106.6826	1.502	8	106.5472	2.423	10	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<2>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	105.8615	2.452	2	106.2635	2.861	29	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	105.8164	1.098	8	106.2635	2.861	29	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	106.1980	2.085	2	106.2635	2.861	29	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	106.4769	2.159	13	106.2635	2.861	29	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:3:1:1:	3:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	106.6977	0.838	4	106.2635	2.861	29	106.3362	2.698	39	106.2703	2.689	43	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	2:4:1:1:	3:4:	4:	O[6]-2:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]HH)(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](O[6]C[6,6a])(C[6]C[6]HH)(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO){1|C<4>,2|C<3>,3|H<1>}	O(S[6]C[6]O[6]O)	106.7381	2.983	8	106.7381	8.899	8	106.7381	8.899	8	106.7381	8.899	8	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	C[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)	O(S[6]C[6,6]O[6]O)	S[6](C[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|H<1>,1|O<2>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6,6]O[6]O)	106.7855	1.648	2	106.7855	2.717	2	106.7855	2.717	2	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	C[6]-3:O[6]-2:O-1:O-1:	C[6,6]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6])(O[6]C[6,6])(O)2	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6])(O[6]C[6,6])(O)2{1|H<1>,4|C<3>}	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO){1|S<4>,4|C<3>}	O(S[6]C[6]O[6]O)	105.9590	3.084	2	105.9590	9.514	2	105.9590	9.514	2	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	C[6]-3:O[6]-2:O-1:O-1:	C[6]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6])(O[6]C[6])(O)2	O[6](C[6]C[6a]C[6])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6])(O[6]C[6])(O)2{1|H<1>,4|C<3>}	O[6](C[6]C[6a]C[6])(S[6]C[6]OO){5|C<3>}	O(S[6]C[6]O[6]O)	106.3360	3.308	2	106.3360	10.942	2	106.3360	10.942	2	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[3,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[3,6]OO)	O(S[6]N[3,6]O[6]O)	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2{2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[3,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[3,6]O[6]O)	106.5935	3.191	2	106.5935	10.184	2	106.5935	10.184	2	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	107.5680	2.205	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	107.3115	2.409	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	106.5555	1.218	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	106.0430	2.942	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	107.6980	1.865	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	106.2371	2.122	8	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|O<2>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	105.9445	2.535	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|N<3>,3|C<3>,3|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	106.5250	2.251	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|O<1>,2|C<3>,3|C<4>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[5,6]O[6]O)	108.2750	3.582	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{1|O<2>,2|C<4>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	105.9790	1.336	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{2|C<3>,2|H<1>,3|C<4>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	106.1755	2.205	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{2|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[5,6]O[6]O)	106.7290	0.938	2	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]C[5])(O[6]C[6,6a])(O)2{3|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[5,6]OO){2|C<3>,3|C<4>}	O(S[6]N[5,6]O[6]O)	106.4292	1.976	4	106.6242	3.457	34	106.6242	3.457	34	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	O(S[6]N[6,6]O[6]O)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[6,6]O[6]O)	107.2965	3.980	2	106.7801	4.278	10	106.7801	4.278	10	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	O(S[6]N[6,6]O[6]O)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[6,6]O[6]O)	107.0375	1.973	4	106.7801	4.278	10	106.7801	4.278	10	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	O(S[6]N[6,6]O[6]O)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[6,6]O[6]O)	106.1630	2.171	2	106.7801	4.278	10	106.7801	4.278	10	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	3:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](N[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO)	O(S[6]N[6,6]O[6]O)	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>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(S[6]N[6,6]O[6]O)	106.3660	2.092	2	106.7801	4.278	10	106.7801	4.278	10	106.6225	3.673	52	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	4:3:	4:	N[6]-3:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<1>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	107.3510	0.834	6	107.3510	0.695	6	106.9273	1.133	8	106.9273	1.133	8	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	3:2:1:1:	4:3:	4:	N[6]-3:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:	S[6](N[6]C[6]Pd)(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]Pd)(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<1>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|Pd<4>,1|C<3>,1|H<1>}	O(S[6]N[6]O[6]O)	105.6560	0.386	2	105.6560	0.149	2	106.9273	1.133	8	106.9273	1.133	8	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	4:2:1:1:	3:4:	4:	C[5,6]-4:O[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6a])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6]OO)	O(S[6]C[5,6]O[6]O)	S[6](C[5,6]C[5,6]C[5]H)(O[6]C[6,6a])(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]C[5,6]OO){2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[5,6]O[6]O)	106.9450	3.842	2	106.9450	14.764	2	106.9450	14.764	2	106.8708	9.594	6	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	4:2:1:1:	3:4:	4:	C[6]-4:O[6]-2:O-1:O-1:	C[6,6]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(O)2	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(O)2{1|H<1>,1|N<3>,4|C<3>}	O[6](C[6,6]C[6,6a]C[6,6])(S[6]C[6]OO){1|H<1>,2|C<4>,3|C<3>}	O(S[6]C[6]O[6]O)	106.8710	3.749	2	106.8710	14.056	2	106.8710	14.056	2	106.8708	9.594	6	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP2	S[6]	O[6]	O	4:2:1:1:	3:4:	4:	C[6]-4:O[6]-2:O-1:O-1:	C[6]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6a]C[6])(S[6]C[6]OO)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6]H)(O[6]C[6])(O)2{1|H<1>,1|N<3>,4|C<3>}	O[6](C[6]C[6a]C[6])(S[6]C[6]OO){1|C<4>,1|H<1>,4|C<3>}	O(S[6]C[6]O[6]O)	106.7965	4.373	2	106.7965	19.127	2	106.7965	19.127	2	106.8708	9.594	6	106.2460	3.739	177	106.2460	3.739	177
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	2:2:1:1:	4:4:	4:	N[6]-2:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6])(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6])(O[6]C[6])(O)2{2|C<3>,2|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){2|C<3>}	O(S[6]N[6]O[6]O)	107.5600	10.024	2	107.5600	100.479	2	107.5600	100.479	2	108.3502	12.242	14	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	2:2:1:1:	4:4:	4:	O[6]-2:O[6]-2:O-1:O-1:	C[3x6]-4:S[6]-4:	S[6]-4:	S[6](O[6]C[3x6])2(O)2	O[6](C[3x6]C[3x6]C[4x6]H)(S[6]O[6]OO)	O(S[6]O[6]2O)	S[6](O[6]C[3x6])2(O)2{2|H<1>,3|C<4>}	O[6](C[3x6]C[3x6]C[4x6]H)(S[6]O[6]OO){2|C<4>,2|H<1>,2|O<2>}	O(S[6]O[6]2O)	108.1877	1.950	4	108.1877	3.802	4	108.1877	3.802	4	108.3502	12.242	14	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	2:2:1:1:	4:4:	4:	O[6]-2:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](O[6]C[6])2(O)2	O[6](C[6]C[6]CH)(S[6]O[6]OO)	O(S[6]O[6]2O)	S[6](O[6]C[6])2(O)2{2|H<1>,3|C<4>}	O[6](C[6]C[6]CH)(S[6]O[6]OO){1|C<4>,2|H<1>}	O(S[6]O[6]2O)	108.8890	3.377	4	108.8890	11.402	4	108.6290	6.469	8	108.3502	12.242	14	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	2:2:1:1:	4:4:	4:	O[6]-2:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](O[6]C[6])2(O)2	O[6](C[6]C[6]HH)(S[6]O[6]OO)	O(S[6]O[6]2O)	S[6](O[6]C[6])2(O)2{1|C<4>,4|H<1>}	O[6](C[6]C[6]HH)(S[6]O[6]OO){3|C<4>}	O(S[6]O[6]2O)	108.3690	1.874	4	108.3690	3.512	4	108.6290	6.469	8	108.3502	12.242	14	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[3,6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2	O[6](C[6]C[5,6]HH)(S[6]N[3,6]OO)	O(S[6]N[3,6]O[6]O)	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2{1|C<3>,1|C<4>,4|H<1>}	O[6](C[6]C[5,6]HH)(S[6]N[3,6]OO){1|H<1>,1|O<2>,2|C<4>}	O(S[6]N[3,6]O[6]O)	107.3560	1.468	2	107.3560	2.155	2	107.3560	2.155	2	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	S[6]-4:C[6]-4:	S[6]-4:	S[6](N[5,6]C[5,5]C[5,6])(O[6]C[6])(O)2	O[6](S[6]N[5,6]OO)(C[6]C[6]HH)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,5]C[5,6])(O[6]C[6])(O)2{3|H<1>,5|C<4>}	O[6](S[6]N[5,6]OO)(C[6]C[6]HH){2|C<4>,2|H<1>}	O(S[6]N[5,6]O[6]O)	107.4781	1.663	8	107.4781	2.767	8	107.4310	2.272	10	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[5,6]-3:O[6]-2:O-1:O-1:	S[6]-4:C[6]-4:	S[6]-4:	S[6](N[5,6]C[5,6]2)(O[6]C[6])(O)2	O[6](S[6]N[5,6]OO)(C[6]C[6]HH)	O(S[6]N[5,6]O[6]O)	S[6](N[5,6]C[5,6]2)(O[6]C[6])(O)2{3|H<1>,5|C<4>}	O[6](S[6]N[5,6]OO)(C[6]C[6]HH){2|C<4>,2|H<1>}	O(S[6]N[5,6]O[6]O)	107.2425	0.995	2	107.2425	0.990	2	107.4310	2.272	10	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[5,6,6]HH)(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<4>,4|H<1>}	O[6](C[6]C[5,6,6]HH)(S[6]N[6]OO){1|H<1>,3|C<4>}	O(S[6]N[6]O[6]O)	106.7150	0.321	2	106.7150	0.103	2	106.9158	2.685	12	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]2H)(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,2|C<4>,2|H<1>}	O[6](C[6]C[6]2H)(S[6]N[6]OO){3|C<4>,4|H<1>}	O(S[6]N[6]O[6]O)	107.0270	2.058	2	107.0270	4.234	2	106.9158	2.685	12	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,3|H<1>}	O(S[6]N[6]O[6]O)	107.2798	1.450	4	106.9381	3.584	8	106.9158	2.685	12	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:1:1:	4:4:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{2|C<4>,3|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){1|C<4>,1|O<2>,2|H<1>}	O(S[6]N[6]O[6]O)	106.5965	2.439	4	106.9381	3.584	8	106.9158	2.685	12	107.1671	2.333	24	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	3:2:2:1:	4:4:	4:	C[6,6a]-3:O[6]-2:N-2:O-1:	S[6]-4:C[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O)	O[6](S[6]C[6,6a]NO)(C[6]C[6]CH)	O(S[6]C[6,6a]O[6]N)	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O){2|C<3>,2|C<4>,2|H<1>}	O[6](S[6]C[6,6a]NO)(C[6]C[6]CH){2|C<3>,2|H<1>}	O(S[6]C[6,6a]O[6]N)	101.4390	0.000	1	101.4390	0.000	1	101.4390	0.000	1	101.4390	0.000	1	107.4229	6.792	41	107.4229	6.792	41
961	622	863	0:SP3_SP2_SP3	S[6]	O[6]	O	4:2:1:1:	4:4:	4:	C[5,6,6]-4:O[6]-2:O-1:O-1:	S[6]-4:C[6]-4:	S[6]-4:	S[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(O[6]C[6])(O)2	O[6](S[6]C[5,6,6]OO)(C[6]C[6]HH)	O(S[6]C[5,6,6]O[6]O)	S[6](C[5,6,6]C[5,5,6,6]C[5,6]H)(O[6]C[6])(O)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O[6](S[6]C[5,6,6]OO)(C[6]C[6]HH){2|C<4>,3|H<1>}	O(S[6]C[5,6,6]O[6]O)	106.9925	3.016	2	106.9925	9.095	2	106.9925	9.095	2	106.9925	9.095	2	107.4229	6.792	41	107.4229	6.792	41
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[5a,6]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[5a,6])(N[6]C[6])(O)2	O[6](C[5a,6]N[5a,6]C[5a])(S[6]N[6]OO)	N[6](C[6]N[5a,6]N[6])(S[6]O[6]OO)	S[6](O[6]C[5a,6])(N[6]C[6])(O)2{1|C<3>,2|N<3>}	O[6](C[5a,6]N[5a,6]C[5a])(S[6]N[6]OO){1|H<1>,1|N<2>,2|C<3>}	N[6](C[6]N[5a,6]N[6])(S[6]O[6]OO){1|C<3>,1|N<2>,2|C<4>}	103.0085	0.839	2	103.0085	0.704	2	103.0085	0.704	2	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C)(S[6]O[6]OO){2|C<3>}	105.1485	1.189	2	105.1485	1.413	2	104.9530	0.559	9	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[3])(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[3])(S[6]O[6]OO){1|H<1>,2|C<3>,2|C<4>}	105.5840	0.000	1	105.5840	0.000	1	104.9530	0.559	9	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[5])(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[5])(S[6]O[6]OO){1|H<1>,2|C<3>,2|C<4>}	104.6820	0.362	2	104.6820	0.131	2	104.9530	0.559	9	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a])(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[6a])(S[6]O[6]OO){4|C<3>}	105.9440	0.000	1	105.9440	0.000	1	104.9530	0.559	9	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]N[6])(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|N<3>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]N[6])(S[6]O[6]OO){2|C<3>,2|C<4>}	104.0210	0.000	1	104.0210	0.000	1	104.9530	0.559	9	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	3:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-3:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[3])(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,2|C<3>}	O[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]N[6]OO){4|C<3>}	N[6](C[6]C[6,6a]C[3])(S[6]O[6]OO){1|H<1>,2|C<3>,2|C<4>}	104.6835	0.556	2	104.6835	0.310	2	104.9530	0.559	9	104.5995	1.136	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	4:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]CC)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{2|C<3>,2|C<4>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]CC)(S[6]O[6]OO){2|C<3>}	100.2520	0.000	1	100.2520	0.000	1	102.3385	3.501	6	102.3385	3.501	6	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	4:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO){2|C<3>}	103.5330	0.000	1	103.5330	0.000	1	102.3385	3.501	6	102.3385	3.501	6	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	4:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,2|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO){1|H<1>,2|C<3>,2|C<4>}	103.4220	0.000	1	103.8840	0.427	2	102.3385	3.501	6	102.3385	3.501	6	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	4:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO){4|C<3>}	104.3460	0.000	1	103.8840	0.427	2	102.3385	3.501	6	102.3385	3.501	6	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	4:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO){4|C<3>}	102.6710	0.000	1	102.6710	0.000	1	102.3385	3.501	6	102.3385	3.501	6	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	3:4:	4:4:	O[6]-2:N[6]-2:O-1:O-1:	C[6,6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](O[6]C[6,6a])(N[6]C[6])(O)2	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)	N[6](C[6]C[6,6a]C[6a]P)(S[6]O[6]OO)	S[6](O[6]C[6,6a])(N[6]C[6])(O)2{1|P<4>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]C[6a]P)(S[6]O[6]OO){4|C<3>}	99.8067	0.000	1	99.8067	0.000	1	102.3385	3.501	6	102.3385	3.501	6	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	4:3:	4:3:	N[6]-2:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:C[6]-3:	S[6](N[6]C[6])(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	N[6](S[6]O[6]OO)(C[6]C[6]O)	S[6](N[6]C[6])(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<1>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|C<3>,1|H<1>}	N[6](S[6]O[6]OO)(C[6]C[6]O){1|C<3>,1|H<1>}	106.1611	0.672	9	106.2284	0.384	11	106.2284	0.384	11	106.2284	0.384	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP2	S[6]	O[6]	N[6]	2:2:1:1:	4:3:	4:3:	N[6]-2:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:	S[6]-4:C[6]-3:	S[6](N[6]C[6])(O[6]C[6])(O)2	O[6](S[6]N[6]OO)(C[6]C[6]C)	N[6](S[6]O[6]OO)(C[6]C[6]O)	S[6](N[6]C[6])(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<2>}	O[6](S[6]N[6]OO)(C[6]C[6]C){1|C<3>,1|H<1>}	N[6](S[6]O[6]OO)(C[6]C[6]O){1|C<3>,1|H<1>}	106.5310	0.092	2	106.2284	0.384	11	106.2284	0.384	11	106.2284	0.384	11	104.7549	3.403	28	104.7549	3.403	28
961	622	914	6:SP3_SP2_SP3	S[6]	O[6]	N[6]	2:2:1:1:	4:4:	3:4:	N[6]-2:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:	C[6]-3:S[6]-4:	S[6](N[6]C[6])(O[6]C[6])(O)2	O[6](C[6]C[6]HH)(S[6]N[6]OO)	N[6](C[6]C[6a]C[6])(S[6]O[6]OO)	S[6](N[6]C[6])(O[6]C[6])(O)2{2|C<3>,2|H<1>}	O[6](C[6]C[6]HH)(S[6]N[6]OO){2|C<3>}	N[6](C[6]C[6a]C[6])(S[6]O[6]OO){1|C<4>,3|C<3>}	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1
961	622	941	0:SP3_SP2_SP3	S[6]	O[6]	N	3:2:2:1:	4:4:	4:4:	C[6,6a]-3:O[6]-2:N-2:O-1:	S[6]-4:C[6]-4:	S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O)	O[6](S[6]C[6,6a]NO)(C[6]C[6]CH)	N(S[6]C[6,6a]O[6]O)(CC3)	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O){2|C<3>,2|C<4>,2|H<1>}	O[6](S[6]C[6,6a]NO)(C[6]C[6]CH){2|C<3>,2|H<1>}	N(S[6]C[6,6a]O[6]O)(CC3)	114.5440	0.000	1	114.5440	0.000	1	114.5440	0.000	1	114.5440	0.000	1	114.5440	0.000	1	114.5440	0.000	1
961	643	643	0:SP3_SP2_SP2	S[6]	C[6,6a]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	C[6,6a]-3:C[6a]-3:N[6]-2:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:C[6a]-3:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6a]N[6]O)(C[6a]C[6a]H)	C[6a](S[6]C[6,6a]N[6]O)(C[6a]C[6a]H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O){1|C<4>,3|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6a]N[6]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[6a](S[6]C[6,6a]N[6]O)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	110.2600	7.091	2
961	643	643	0:SP3_SP2_SP2	S[6]	C[6a]	C[6a]	3:3:2:2:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:O[6]-2:O[6]-2:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:C[6a]-3:C[6a]-3:	S[6](C[6a]C[6a]2)2(O[6]C[6])2	C[6a](S[6]C[6a]O[6]2)(C[6a]C[6a]H)2	C[6a](S[6]C[6a]O[6]2)(C[6a]C[6a]H)2	S[6](C[6a]C[6a]2)2(O[6]C[6])2{3|C<4>,4|C<3>,6|H<1>}	C[6a](S[6]C[6a]O[6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>}	C[6a](S[6]C[6a]O[6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>}	112.1430	0.000	1	112.1430	0.000	1	112.1430	0.000	1	112.1430	0.000	1	112.1430	0.000	1	110.2600	7.091	2
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:3:4:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6a,6a]-3:C[6,6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O)2	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6a,6a]S[6])(S[6]C[6,6a]OO)	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,1|S<4>,5|C<3>}	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6a,6a]S[6])(S[6]C[6,6a]OO){1|H<1>,2|O<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	105.0438	0.282	4	105.0438	0.079	4	105.0438	0.079	4	105.0438	0.079	4	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:2:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(N[6a]C[6a])	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(O)2{1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(N[6a]C[6a]){1|O<1>,2|H<1>,3|C<3>}	104.4775	0.069	2	104.4775	0.005	2	104.4775	0.005	2	104.4775	0.005	2	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[3,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[3,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[3,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[3,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	101.2010	0.000	1	101.2010	0.000	1	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,5|C<3>}	105.2874	1.214	5	105.2874	1.475	5	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,5|C<3>}	104.6192	0.440	4	104.6192	0.194	4	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]2)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]2){1|O<1>,2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	105.5620	0.000	1	105.5620	0.000	1	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	101.2192	2.227	3	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,3|C<3>,3|C<4>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,3|C<3>,3|C<4>}	102.1565	0.097	2	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	101.2232	1.346	6	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){3|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){3|H<1>,4|C<3>}	101.3040	0.000	1	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|O<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	103.6240	0.000	1	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	104.7980	0.000	1	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	100.8030	0.000	1	101.7226	2.551	15	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|C<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|C<2>,2|H<1>,3|C<3>}	100.2200	0.000	1	100.5821	0.688	17	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	100.5548	0.634	12	100.5821	0.688	17	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	99.9803	0.000	1	100.5821	0.688	17	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	101.0126	1.661	3	100.5821	0.688	17	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]Br)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|Br<1>,1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Br<1>,1|C<4>,3|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]Br){2|H<1>,3|C<3>}	101.8550	0.000	2	101.8550	0.000	2	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|O<2>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	101.5740	0.000	1	101.5740	0.000	1	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]P[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]P[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|P<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]P[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Pd<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]P[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Pd<4>,2|H<1>,4|C<3>}	102.4485	0.329	2	102.4485	0.108	2	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|S<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,2|O<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	103.1960	0.000	1	102.6545	0.586	2	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	643	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6,6a]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|S<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Ir<6>,1|H<1>,2|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	102.1130	0.000	1	102.6545	0.586	2	102.0580	3.783	50	102.0580	3.783	50	102.3577	4.144	56	102.3577	4.144	56
961	643	762	0:SP3_SP2_SP2	S[6]	C[6a]	C[6]	3:2:3:1:	4:3:3:	4:3:1:	C[6a]-3:N[6]-2:C[6]-3:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:C[6]-3:H-1:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]H)(H)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O){3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]H)(H){4|C<3>}	106.4510	0.703	2	106.4510	0.494	2	106.4510	0.494	2	106.4510	0.494	2	106.4510	0.494	2	106.4510	0.494	2
961	643	762	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6]	3:3:1:1:	3:3:4:	3:4:1:	C[6,6a]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5,6]-3:S[6]-4:Br-1:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]Br)(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]C[6]OO)	C[6](C[5,6]C[5,6a]C[5,6])(S[6]C[6,6a]OO)(Br)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]Br)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]C[6]OO){1|Br<1>,2|H<1>,3|C<3>}	C[6](C[5,6]C[5,6a]C[5,6])(S[6]C[6,6a]OO)(Br){5|C<3>}	103.2790	0.000	1	103.2790	0.000	1	103.2790	0.000	1	103.2790	0.000	1	104.0885	1.311	2	104.0885	1.311	2
961	643	762	6:SP3_SP2_SP2	S[6]	C[6,6a]	C[6]	3:3:1:1:	3:3:4:	4:3:2:	C[6,6a]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:S-2:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO)	C[6](S[6]C[6,6a]OO)(C[6]C[6]S)(SC[6a])	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	C[6](S[6]C[6,6a]OO)(C[6]C[6]S)(SC[6a]){1|O<1>,2|C<3>}	104.8980	0.000	1	104.8980	0.000	1	104.8980	0.000	1	104.8980	0.000	1	104.0885	1.311	2	104.0885	1.311	2
961	643	813	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[5a,6]	3:3:1:1:	3:4:3:	3:3:4:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:S[6]-4:	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5a,6]OO)(C[6a]C[6a]H)	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO)	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5a,6]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO){1|H<1>,6|C<3>}	99.6207	0.000	1	99.6207	0.000	1	99.6207	0.000	1	99.6207	0.000	1	99.6207	0.000	1	99.6207	0.000	1
961	643	813	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[5a,6]	3:3:1:1:	3:4:2:	3:3:4:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	C[5a,6,6a]-3:C[5a,6a]-3:S[6]-4:	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2	C[6,6a](C[6,6a]C[6,6a]C[6a])(S[6]N[5a,6]OO)(N[6a]C[6a])	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO)	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2{6|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(S[6]N[5a,6]OO)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO){1|H<1>,2|N<2>,4|C<3>}	99.5273	0.000	1	99.5273	0.000	1	99.5273	0.000	1	99.5273	0.000	1	99.5273	0.000	1	99.5273	0.000	1
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6,6]	3:3:1:1:	3:4:2:	4:3:3:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:C[6,6]-3:C[6]-3:	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a])	N[6,6](S[6]C[6,6a]OO)(C[6,6]C[6]2)(C[6]C[6]H)	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a]){1|O<1>,2|C<4>,3|C<3>}	N[6,6](S[6]C[6,6a]OO)(C[6,6]C[6]2)(C[6]C[6]H){1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	98.4916	0.000	1	98.4916	0.000	1	98.4916	0.000	1	98.4916	0.000	1	99.6158	1.384	3	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6,6]	3:3:1:1:	3:4:3:	3:4:3:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6]-3:S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]Cl)	N[6,6](C[6,6]C[6]N[6])(S[6]C[6,6a]OO)(C[6]C[6]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2{1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]Cl){2|H<1>,3|C<3>}	N[6,6](C[6,6]C[6]N[6])(S[6]C[6,6a]OO)(C[6]C[6]H){2|H<1>,3|C<3>}	100.8380	0.000	1	100.8380	0.000	1	100.8380	0.000	1	100.8380	0.000	1	99.6158	1.384	3	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6,6]	3:3:1:1:	3:4:3:	3:4:4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	C[6,6]-3:S[6]-4:C[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]H)	N[6,6](C[6,6]C[6,6a]N[6])(S[6]C[6,6a]OO)(C[6]C[6]HH)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|I<1>,2|C<3>}	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>}	99.5179	0.000	1	99.5179	0.000	1	99.5179	0.000	1	99.5179	0.000	1	99.6158	1.384	3	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:3:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6a]-3:S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	N[6](C[6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C){1|N<3>,2|H<1>,4|C<3>}	100.8075	0.220	2	100.8075	0.048	2	101.4260	0.577	4	101.4260	0.577	4	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:3:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6a]-3:S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6a]C[6a,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	N[6](C[6a]C[6a,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C){1|N<2>,2|H<1>,4|C<3>}	102.0445	0.391	2	102.0445	0.153	2	101.4260	0.577	4	101.4260	0.577	4	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5a,6]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	104.6873	0.801	6	104.6873	0.641	6	104.6873	0.641	6	103.4665	3.123	10	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]C)(O)2	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6,6]C[6,6]C[6])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6,6]C[6,6]C[6])(S[6]C[6,6a]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	100.6000	0.000	1	100.6000	0.000	1	100.6000	0.000	1	103.4665	3.123	10	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CCHH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CCHH){1|H<1>,4|C<3>}	102.4050	0.173	2	102.4050	0.030	2	101.9803	0.556	3	103.4665	3.123	10	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|O<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO){1|C<4>,1|S<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3){1|H<1>,4|C<3>}	101.1310	0.000	1	101.1310	0.000	1	101.9803	0.556	3	103.4665	3.123	10	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(H){1|O<2>,2|C<3>}	101.5804	0.838	5	101.5804	0.702	5	101.5804	0.702	5	101.5804	0.702	5	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCCH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCCH){1|O<2>,2|C<3>}	103.3880	0.000	1	103.3880	0.000	1	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	102.0715	0.644	4	102.0715	0.415	4	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|H<1>,2|C<3>}	100.2230	0.000	1	101.7817	0.345	33	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	101.8663	0.498	15	101.7817	0.345	33	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	101.7986	0.561	17	101.7817	0.345	33	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]H)(CC[6a]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]H)(CC[6a]HH){1|C<4>,2|C<3>}	99.9627	0.000	1	99.9627	0.000	1	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]O[6]O)(CC[6a]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]O[6]O)(CC[6a]HH){2|C<3>}	98.7666	0.000	1	98.7666	0.000	1	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]S[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]C)(CH3){2|C<3>}	103.7665	0.446	2	103.7665	0.199	2	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)(CH3){2|C<3>}	100.9640	0.240	2	100.9640	0.058	2	101.7877	0.862	44	101.7877	0.862	44	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:4:2:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6]OO)(N[6a]C[6a])	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]C)(O)2{4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6]OO)(N[6a]C[6a]){1|O<1>,2|C<3>,3|C<4>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|C<3>,1|N<2>,1|O<1>}	100.8110	0.629	2	100.8110	0.396	2	100.8110	0.396	2	100.8110	0.396	2	101.9777	1.541	65	101.8735	1.752	68
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6,6]	3:3:1:1:	3:4:2:	4:3:4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:C[6,6]-3:C[6]-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a])	N[6,6](S[6]C[6,6a]OO)(C[6,6]C[6]2)(C[6]C[6]HH)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a]){1|O<1>,2|C<3>,3|C<4>}	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>}	96.8851	0.000	1	96.8851	0.000	1	96.8851	0.000	1	96.8851	0.000	1	98.6291	6.083	2	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6,6]	3:3:1:1:	3:4:3:	4:4:3:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6,6a]-3:S[6]-4:C[6a]-3:	C[6,6]-4:S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6,6a]C[6,6a]N[6,6])(S[6]N[6,6]OO)(C[6a]C[6a]H)	N[6,6](C[6,6]N[6,6]C[6]H)(S[6]C[6,6a]OO)(C[6]C[6a]C[6])	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>}	C[6,6a](C[6,6,6a]C[6,6a]N[6,6])(S[6]N[6,6]OO)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	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>}	100.3730	0.000	1	100.3730	0.000	1	100.3730	0.000	1	100.3730	0.000	1	98.6291	6.083	2	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5a,6]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	104.6388	0.474	4	104.5738	0.190	5	103.7286	2.320	7	103.0084	3.932	9	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5a,6]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|N<2>,1|N<3>,3|C<3>}	104.3140	0.000	1	104.5738	0.190	5	103.7286	2.320	7	103.0084	3.932	9	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5a,6]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]N[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]N[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|H<1>,2|C<3>,2|N<2>}	101.0420	0.000	1	101.6155	0.658	2	103.7286	2.320	7	103.0084	3.932	9	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5a,6]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]N[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]N[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){2|N<2>,3|C<3>}	102.1890	0.000	1	101.6155	0.658	2	103.7286	2.320	7	103.0084	3.932	9	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]N[6a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|H<1>,2|C<3>,2|N<2>}	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]N[6a])(S[6]C[6,6a]OO)(CH3){4|C<3>}	99.7136	0.000	1	99.7136	0.000	1	100.4878	1.199	2	103.0084	3.932	9	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	3:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|O<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO){1|C<4>,1|S<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3){1|H<1>,4|C<3>}	101.2620	0.000	1	101.2620	0.000	1	100.4878	1.199	2	103.0084	3.932	9	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(H){1|O<2>,2|C<3>}	102.1360	0.437	7	102.1360	0.191	7	102.1360	0.191	7	102.1360	0.191	7	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:3:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[3]C[6])(C[6a]C[6a]2)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[3]C[6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	102.8090	0.000	1	102.8090	0.000	1	102.5405	0.144	2	102.3200	0.218	3	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:3:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C[6a]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6a]C[6])(C[6a]C[6a]2)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6a]C[6])(C[6a]C[6a]2){3|H<1>,6|C<3>}	102.2720	0.000	1	102.2720	0.000	1	102.5405	0.144	2	102.3200	0.218	3	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:3:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6a]-3:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]C){3|H<1>,4|C<3>}	101.8790	0.000	1	101.8790	0.000	1	101.8790	0.000	1	102.3200	0.218	3	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<1>,2|C<3>}	103.1380	0.000	1	102.0582	0.856	12	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	101.9600	0.903	11	102.0582	0.856	12	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CC[6a]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CC[6a]HH){1|O<2>,2|C<3>}	102.1426	0.336	5	102.1426	0.113	5	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	101.7369	0.453	12	101.6105	0.547	46	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	101.5659	0.818	34	101.6105	0.547	46	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]H)(CC[6a]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]H)(CC[6a]HH){1|C<4>,2|C<3>}	100.9430	0.000	1	100.9430	0.000	1	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a,6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a,6a]H)(S[6]N[6]OO){1|C<4>,1|H<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)(CH3){2|C<3>}	101.0040	0.000	1	101.0040	0.000	1	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]S[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]C)(CH3){2|C<3>}	103.2380	1.169	3	103.2380	1.368	3	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]Se[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]Se[6]C)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|Se<2>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]Se[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]Se[6]C)(CH3){2|C<3>}	104.8580	0.000	1	104.8580	0.000	1	101.8263	0.840	69	101.8263	0.840	69	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6]-4:S[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]H)(O)2	C[6,6a](C[6,6a]N[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6,6]C[6,6a]N[6,6]H)(S[6]C[6,6a]OO)(H)	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>}	C[6,6a](C[6,6a]N[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,2|C<4>,3|H<1>}	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>}	103.7230	0.000	1	103.7230	0.000	1	103.7230	0.000	1	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	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>}	104.1420	0.000	1	104.9435	1.285	2	103.7657	2.316	4	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,5|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H){2|H<1>,4|C<3>}	105.7450	0.000	1	104.9435	1.285	2	103.7657	2.316	4	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6]-4:S[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6]C[6a]N[6]H)(S[6]C[6,6a]OO)(H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,4|H<1>}	N[6](C[6]C[6a]N[6]H)(S[6]C[6,6a]OO)(H){1|H<1>,4|C<3>}	102.5880	0.341	2	102.5880	0.116	2	103.7657	2.316	4	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]2H)(H)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,5|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]2H)(H){2|C<3>,2|C<4>,3|H<1>}	104.7460	0.231	2	104.7460	0.053	2	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(H)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,4|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(H){1|H<1>,3|C<3>}	103.5520	0.000	1	103.5520	0.000	1	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|N<4>,4|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|H<1>,1|N<4>,2|C<3>}	104.0520	0.303	2	103.1922	0.715	14	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,2|C<4>,4|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	103.7850	0.000	1	103.1922	0.715	14	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|N<2>,2|C<3>}	103.0080	0.870	10	103.1922	0.715	14	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|O<1>,2|C<3>}	102.7220	0.000	1	103.1922	0.715	14	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H){1|H<1>,2|C<3>}	101.7485	0.506	2	101.7485	0.256	2	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){2|C<3>}	102.4150	0.000	1	102.3521	0.225	13	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){1|H<1>,2|C<3>}	102.3468	0.495	12	102.3521	0.225	13	102.8690	0.880	32	102.9891	1.045	37	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:S[6]-4:O-2:	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)2(OC)	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2{1|H<1>,2|O<1>,3|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|O<2>,1|S<4>,3|C<3>}	N[6](S[6]C[6,6a]OO)2(OC){3|C<3>}	102.3845	0.558	2	102.3845	0.311	2	102.6752	0.158	6	102.6752	0.158	6	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:2:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:S[6]-4:O-2:	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)2(OH)	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2{1|H<1>,2|O<1>,3|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|O<2>,1|S<4>,3|C<3>}	N[6](S[6]C[6,6a]OO)2(OH){3|C<3>}	102.8205	0.273	4	102.8205	0.075	4	102.6752	0.158	6	102.6752	0.158	6	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(CH3)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(CH3){1|O<2>,3|C<3>}	103.9310	0.000	1	103.9310	0.000	1	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH){1|N<2>,2|C<3>}	102.9375	0.377	2	102.9375	0.142	2	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH){3|C<3>}	103.0473	1.848	4	103.0473	3.416	4	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>}	103.0500	0.000	1	103.0500	0.000	1	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|H<1>,2|C<3>}	101.9535	0.025	2	101.0233	2.596	3	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|S<4>,2|C<3>}	99.1628	0.000	1	101.0233	2.596	3	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(CC[6a]HH)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|H<1>,3|C<4>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(CC[6a]HH){1|C<4>,2|C<3>}	102.9700	0.000	1	102.9700	0.000	1	102.5904	2.380	12	102.5904	2.380	12	102.3228	1.350	145	102.2725	1.558	147
961	643	856	6:SP3_SP2_SP3	S[6]	C[6,6a]	N[6]	3:3:1:1:	3:4:2:	4:4:1:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:C[6]-4:H-1:	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6]OO)(N[6a]C[6a])	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6]OO)(N[6a]C[6a]){1|C<3>,2|C<4>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,1|N<2>}	102.0360	0.054	2	102.0360	0.003	2	102.0360	0.003	2	102.0360	0.003	2	102.3228	1.350	145	102.2725	1.558	147
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	108.3795	1.047	2	108.3795	1.097	2	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6a]C[6a]Cl)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2{1|Cl<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6a]C[6a]Cl)(S[6]N[6]OO){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	108.6955	0.230	2	108.6955	0.053	2	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6])(O)2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6])(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	108.1945	0.059	2	108.1945	0.003	2	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	108.6685	3.287	2	108.4519	5.813	8	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.8635	1.214	2	108.4519	5.813	8	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	107.3450	4.999	2	108.4519	5.813	8	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.9305	0.272	2	108.4519	5.813	8	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|S<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.6340	0.328	2	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|S<4>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.4557	1.463	4	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.5017	1.112	6	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.4870	0.000	1	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	108.5945	0.282	2	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.7000	1.963	2	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|I<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.2965	3.037	2	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|N<2>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|S<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.4500	0.025	2	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|N<2>,2|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	O(S[6]C[6,6a]N[6]O)	109.3150	1.305	2	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|S<4>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.7902	0.624	12	108.7652	1.047	35	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]H)(S[6]N[6]OO){1|C<3>,1|H<1>,2|C<4>}	O(S[6]C[6,6a]N[6]O)	109.6950	0.187	2	109.6950	0.035	2	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|N<3>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.2215	0.733	2	107.2215	0.538	2	108.6560	1.647	53	108.6560	1.647	53	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:2:1:	3:3:4:	4:	C[6,6a]-3:O[6]-2:N-2:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]O[6]NO)	O(S[6]C[6,6a]O[6]N)	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O){2|C<3>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]O[6]NO){1|C<3>,1|C<4>,4|H<1>}	O(S[6]C[6,6a]O[6]N)	111.0030	0.000	1	111.0030	0.000	1	111.0030	0.000	1	111.0030	0.000	1	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:4:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:C-4:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO)	O(S[6]C[6,6a]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]C)	108.9940	0.000	1	108.9940	0.000	1	110.3657	9.898	4	110.3657	9.898	4	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:4:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:C-4:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO)	O(S[6]C[6,6a]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]C)	108.6945	0.036	2	108.6945	0.001	2	110.3657	9.898	4	110.3657	9.898	4	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:2:4:1:	3:3:4:	4:	C[6,6a]-3:N[6]-2:C-4:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]CO)	O(S[6]C[6,6a]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]CO){2|C<3>,3|H<1>}	O(S[6]C[6,6a]N[6]C)	115.0800	0.000	1	115.0800	0.000	1	110.3657	9.898	4	110.3657	9.898	4	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6a,6a]-3:C[6,6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O)2	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6a,6a]S[6])(S[6]C[6,6a]OO)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,1|S<4>,5|C<3>}	C[6,6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6,6a]C[6a,6a]S[6])(S[6]C[6,6a]OO){1|H<1>,2|O<1>,6|C<3>}	O(S[6]C[6,6a]2O)	107.8134	1.268	8	107.8134	1.607	8	107.8134	1.607	8	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]Br)(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]C[6]OO)	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]Br)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]C[6]OO){1|Br<1>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]C[6]O)	109.4795	0.129	2	109.4795	0.017	2	108.9608	0.496	4	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO)	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]C[6]O)	108.4420	0.629	2	108.4420	0.396	2	108.9608	0.496	4	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]2)(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]2)(O)2{1|Br<1>,2|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[5,6]O)	109.2500	0.744	2	109.2500	0.553	2	109.2725	0.644	6	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|C<4>,3|C<3>,4|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[5,6a]H)(S[6]N[5,6]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(S[6]C[6,6a]N[5,6]O)	109.2837	0.943	4	109.2837	0.888	4	109.2725	0.644	6	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2{1|H<1>,2|O<1>,3|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|O<2>,1|S<4>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	110.4931	0.923	12	110.4931	0.852	12	110.4931	0.852	12	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.4075	1.371	22	108.4075	1.880	22	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	C[6,6a](C[6,6a]N[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]N[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.4613	0.878	4	109.4613	0.770	4	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]C)(O)2	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.8580	2.029	2	109.8580	4.118	2	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]H)(O)2	C[6,6a](C[6,6a]N[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]N[6,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,2|C<4>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.4690	0.611	2	109.4690	0.373	2	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	109.5863	1.226	4	109.5863	1.503	4	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|H<1>,2|C<3>,2|N<2>}	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	109.5240	2.118	2	109.5240	4.488	2	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|O<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO){1|C<4>,1|S<4>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	109.5080	1.619	4	109.5080	2.622	4	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	110.1145	1.804	2	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.2032	0.711	56	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.0891	0.878	144	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.5005	2.593	2	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	110.4490	1.851	4	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.5335	0.492	4	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.8055	0.931	2	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.5779	1.395	8	109.1153	0.849	222	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.7925	0.398	4	109.5250	1.111	8	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|H<1>,3|C<4>}	O(S[6]C[6,6a]N[6]O)	108.3690	1.318	2	109.5250	1.111	8	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	110.1460	1.355	2	109.5250	1.111	8	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	110.1605	1.583	2	110.1605	2.507	2	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a,6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a,6a]H)(S[6]N[6]OO){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	109.2450	0.313	2	109.2450	0.098	2	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.5810	0.407	4	109.2337	0.232	13	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.0793	0.446	9	109.2337	0.232	13	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]Se[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|Se<2>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]Se[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.4940	0.895	2	108.4940	0.801	2	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|N<4>,4|H<1>}	O(S[6]C[6,6a]N[6]O)	108.5300	2.159	4	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,2|C<4>,4|H<1>}	O(S[6]C[6,6a]N[6]O)	109.0800	0.549	2	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(S[6]C[6,6a]N[6]O)	109.5635	0.013	2	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,5|H<1>}	O(S[6]C[6,6a]N[6]O)	108.4070	4.014	2	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.1132	1.797	24	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,5|H<1>}	O(S[6]C[6,6a]N[6]O)	108.6298	0.833	4	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<4>,2|C<3>,4|H<1>}	O(S[6]C[6,6a]N[6]O)	108.7215	2.910	2	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	108.9739	0.688	20	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	108.9955	0.012	2	108.9737	2.089	62	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.6060	1.245	4	109.3652	0.648	34	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	109.1215	0.373	2	109.3652	0.648	34	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.3684	0.806	24	109.3652	0.648	34	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,4|H<1>}	O(S[6]C[6,6a]N[6]O)	109.2275	0.640	4	109.3652	0.648	34	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.6106	1.165	12	109.5834	1.372	14	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){3|C<3>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.4205	1.685	2	109.5834	1.372	14	109.1265	1.148	399	109.1408	1.212	429	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:2:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(N[6a]C[6a])	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(O)2{1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(N[6a]C[6a]){1|O<1>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	108.4815	0.907	4	108.4815	0.823	4	108.4815	0.823	4	109.1938	1.786	18	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:2:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a])	O(S[6]C[6,6a]N[6,6]O)	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a]){1|O<1>,2|C<4>,3|C<3>}	O(S[6]C[6,6a]N[6,6]O)	109.4470	2.181	2	109.4180	3.694	4	109.4180	3.694	4	109.1938	1.786	18	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:2:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a])	O(S[6]C[6,6a]N[6,6]O)	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>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6,6]OO)(N[6a]C[6a]){1|O<1>,2|C<3>,3|C<4>}	O(S[6]C[6,6a]N[6,6]O)	109.3890	2.514	2	109.4180	3.694	4	109.4180	3.694	4	109.1938	1.786	18	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:2:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]C)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6]OO)(N[6a]C[6a])	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]C)(O)2{4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[6]OO)(N[6a]C[6a]){1|O<1>,2|C<3>,3|C<4>}	O(S[6]C[6,6a]N[6]O)	108.8910	1.152	4	108.8910	1.327	4	109.1551	1.151	8	109.1938	1.786	18	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:2:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6]OO)(N[6a]C[6a])	O(S[6]C[6,6a]N[6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6]OO)(N[6a]C[6a]){1|C<3>,2|C<4>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	109.4193	1.082	4	109.4193	1.171	4	109.1551	1.151	8	109.1938	1.786	18	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:2:	4:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:N[6a]-2:	S[6]-4:	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2	C[6,6a](C[6,6a]C[6,6a]C[6a])(S[6]N[5a,6]OO)(N[6a]C[6a])	O(S[6]C[6,6a]N[5a,6]O)	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2{6|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(S[6]N[5a,6]OO)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[5a,6]O)	110.3250	1.990	2	110.3250	3.959	2	110.3250	3.959	2	109.1938	1.786	18	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(O)2{1|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]2O)	108.5295	0.232	4	108.5295	0.054	4	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[3,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[3,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.2110	0.762	4	109.2110	0.581	4	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(S[6]C[6,6a]2O)	108.5665	0.850	20	108.5665	0.722	20	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6]C[6a])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(S[6]C[6,6a]2O)	108.5156	0.789	14	108.5156	0.622	14	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]2)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]2){1|O<1>,2|H<1>,5|C<3>}	O(S[6]C[6,6a]2O)	108.7120	0.376	2	108.7120	0.142	2	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	O(S[6]C[6,6a]2O)	109.2303	0.678	10	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,3|C<3>,3|C<4>}	O(S[6]C[6,6a]2O)	109.1200	0.370	8	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.4087	0.815	23	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){3|H<1>,4|C<3>}	O(S[6]C[6,6a]2O)	109.3280	1.212	4	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	107.4835	0.950	2	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|O<1>,4|C<3>}	O(S[6]C[6,6a]2O)	108.6315	1.544	2	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	108.5283	0.976	6	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(S[6]C[6,6a]2O)	109.2840	0.730	4	109.1442	0.758	59	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|C<2>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.4130	1.030	2	109.5159	1.234	66	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.5341	1.198	48	109.5159	1.234	66	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	O(S[6]C[6,6a]2O)	109.6813	0.941	4	109.5159	1.234	66	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(S[6]C[6,6a]2O)	109.4054	0.894	12	109.5159	1.234	66	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]Br)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|Br<1>,1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]Br){2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.8985	0.289	4	109.8985	0.084	4	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|Br<1>,1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Br<1>,1|C<4>,3|C<3>}	O(S[6]C[6,6a]2O)	108.3730	0.074	4	108.9366	0.377	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|O<2>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.5002	0.167	4	108.9366	0.377	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]P[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|P<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]P[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Pd<4>,2|H<1>,4|C<3>}	O(S[6]C[6,6a]2O)	108.7488	0.655	8	108.7488	0.429	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|S<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|H<1>,2|O<1>,4|C<3>}	O(S[6]C[6,6a]2O)	109.2985	0.861	2	108.8209	0.538	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|S<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){1|Ir<6>,1|H<1>,2|O<1>,3|C<3>}	O(S[6]C[6,6a]2O)	109.4595	0.074	2	108.8209	0.538	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])2(O)2	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6,6a]C[6a])2(O)2{1|S<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	O(S[6]C[6,6a]2O)	108.2627	0.408	4	108.8209	0.538	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O)2	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]2O)	S[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,1|S<4>,5|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(S[6]C[6,6a]OO)(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>}	O(S[6]C[6,6a]2O)	108.1244	0.953	8	108.1244	0.909	8	109.0885	0.979	205	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]C[5])(O)2	C[6,6a](C[6,6a]C[5,6,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6,6]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[5,6,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(S[6]C[6,6a]N[5,6]O)	109.6475	0.271	2	109.6475	0.073	2	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{1|Br<1>,2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	O(S[6]C[6,6a]N[5,6]O)	109.5730	0.706	2	109.1867	0.766	6	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,3|C<4>,3|H<1>}	O(S[6]C[6,6a]N[5,6]O)	108.8765	1.637	2	109.1867	0.766	6	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>}	O(S[6]C[6,6a]N[5,6]O)	109.1105	0.385	2	109.1867	0.766	6	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|C<3>,2|C<4>,4|H<1>}	O(S[6]C[6,6a]N[5,6]O)	109.0086	1.739	8	109.0086	3.026	8	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]Cl)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2{1|Cl<1>,1|N<2>,1|N<3>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]Cl){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[5,6]O)	111.8870	3.067	2	111.8870	9.409	2	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[5,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(O)2{1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[5,6]O)	111.5970	1.474	2	111.5970	2.172	2	109.6726	3.096	20	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6,6a]C[6,6a]N[6,6])(S[6]N[6,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[6,6]O)	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>}	C[6,6a](C[6,6,6a]C[6,6a]N[6,6])(S[6]N[6,6]OO)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	O(S[6]C[6,6a]N[6,6]O)	109.9040	0.897	2	109.9040	0.804	2	109.9040	0.804	2	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]Cl)	O(S[6]C[6,6a]N[6,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2{1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]Cl){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6,6]O)	111.9340	0.144	2	111.9340	0.021	2	111.1380	2.693	4	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[6,6]O)	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>}	C[6,6a](C[6,6a]C[6a]N[6])(S[6]N[6,6]OO)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|I<1>,2|C<3>}	O(S[6]C[6,6a]N[6,6]O)	110.3420	2.350	2	110.3420	5.524	2	111.1380	2.693	4	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	N[5,6]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](N[5,6]Ga[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]N[5,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5,6]O)	S[6](N[5,6]Ga[5,5,6,6]C[5])(C[6,6a]C[6,6a]C[6a])(O)2{2|O<2>,3|C<3>,3|H<1>,3|N<3>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]N[5,6]OO)(C[6a]C[6a]H){1|Ga<6>,1|C<3>,1|S<4>,2|C<4>}	O(S[6]C[6,6a]N[5,6]O)	107.7452	1.003	4	107.7452	1.006	4	107.7452	1.006	4	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:1:1:	3:4:3:	4:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5a,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]N[5a,6]O)	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,6|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(S[6]N[5a,6]OO)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(S[6]C[6,6a]N[5a,6]O)	110.4170	2.199	2	110.4170	4.836	2	110.4170	4.836	2	109.1678	1.311	237	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:3:2:1:	3:4:3:	4:	C[6,6a]-3:C[6a]-3:N[6]-2:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6a]N[6]O)(C[6a]C[6a]H)	O(S[6]C[6,6a]C[6a]N[6])	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O){1|C<4>,3|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6a]N[6]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	O(S[6]C[6,6a]C[6a]N[6])	110.0850	0.000	1	110.0850	0.000	1	110.0850	0.000	1	110.0850	0.000	1	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:4:1:1:	3:3:4:	4:	C[6,6a]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO)	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)2{1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO){1|C<4>,2|C<3>,5|H<1>}	O(S[6]C[6,6a]C[6]O)	108.5987	0.240	4	108.5987	0.058	4	108.5554	0.181	8	108.5554	0.181	8	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:4:1:1:	3:3:4:	4:	C[6,6a]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO)	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(O)2{3|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]C[6]OO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(S[6]C[6,6a]C[6]O)	108.5120	0.600	4	108.5120	0.360	4	108.5554	0.181	8	108.5554	0.181	8	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6,6a]	O	3:4:1:1:	3:4:3:	4:	C[6,6a]-3:C[6,6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Fe)(O)2	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6]OO)(C[6a]C[6a]H)	O(S[6]C[6,6a]C[6,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]Fe)(O)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]O[6])(S[6]C[6,6]OO)(C[6a]C[6a]H){1|Fe<11>,1|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]C[6,6]O)	110.1500	0.744	2	110.1500	0.553	2	110.1500	0.553	2	110.1500	0.553	2	109.1231	1.334	753	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:N[6]-2:N[6]-2:O-1:	C[6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6])2(O)	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O)	O(S[6]C[6a]N[6]2)	S[6](C[6a]C[6a]2)(N[6]C[6])2(O){1|N<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O){2|H<1>,3|C<3>}	O(S[6]C[6a]N[6]2)	108.7360	0.000	1	108.7360	0.000	1	107.2915	4.173	2	107.2915	4.173	2	107.3416	1.186	15	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:2:2:1:	3:3:4:	4:	C[6a]-3:N[6]-2:N[6]-2:O-1:	C[6a]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]P[6])2(O)	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O)	O(S[6]C[6a]N[6]2)	S[6](C[6a]C[6a]2)(N[6]P[6])2(O){1|N<2>,2|C<3>,2|H<1>,4|O<2>}	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O){1|C<3>,2|H<1>,2|P<4>}	O(S[6]C[6a]N[6]2)	105.8470	0.000	1	105.8470	0.000	1	107.2915	4.173	2	107.2915	4.173	2	107.3416	1.186	15	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:2:3:1:	4:3:3:	4:	C[6a]-3:N[6]-2:C[6]-3:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O){3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	O(S[6]C[6a]C[6]N[6])	106.8695	0.346	2	106.8695	0.120	2	106.8695	0.120	2	106.8695	0.120	2	107.3416	1.186	15	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:2:4:1:	4:3:3:	4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O){3|H<1>,5|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	O(S[6]C[6a]C[6]N[6])	106.7323	0.961	3	106.7323	0.923	3	107.4572	1.302	10	107.4572	1.302	10	107.3416	1.186	15	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:2:4:1:	4:3:3:	4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	O(S[6]C[6a]C[6]N[6])	107.5945	1.128	6	107.7679	1.270	7	107.4572	1.302	10	107.4572	1.302	10	107.3416	1.186	15	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:2:4:1:	4:3:3:	4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|N<3>,3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	O(S[6]C[6a]C[6]N[6])	108.8080	0.000	1	107.7679	1.270	7	107.4572	1.302	10	107.4572	1.302	10	107.3416	1.186	15	109.0883	1.390	768
961	643	863	0:SP3_SP2_SP2	S[6]	C[6a]	O	3:3:2:1:	4:3:3:	4:	C[6,6a]-3:C[6a]-3:N[6]-2:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O)	C[6a](S[6]C[6,6a]N[6]O)(C[6a]C[6a]H)2	O(S[6]C[6,6a]C[6a]N[6])	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O){1|C<4>,3|H<1>,5|C<3>}	C[6a](S[6]C[6,6a]N[6]O)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	O(S[6]C[6,6a]C[6a]N[6])	107.2300	0.000	1	107.2300	0.000	1	107.2300	0.000	1	107.2300	0.000	1	107.3416	1.186	15	109.0883	1.390	768
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:2:1:	3:3:4:	4:3:	C[6a]-3:N[6]-2:N[6]-2:O-1:	C[6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6a]C[6a]2)(N[6]C[6])2(O)	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O)	N[6](S[6]C[6a]N[6]O)(C[6]C[6a]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6])2(O){1|N<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O){2|H<1>,3|C<3>}	N[6](S[6]C[6a]N[6]O)(C[6]C[6a]N[6]){5|C<3>}	105.7270	1.054	2	105.7270	1.110	2	105.7270	1.110	2	105.7270	1.110	2	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:2:1:	3:3:4:	4:4:	C[6a]-3:N[6]-2:N[6]-2:O-1:	C[6a]-3:C[6a]-3:S[6]-4:	S[6]-4:P[6]-4:	S[6](C[6a]C[6a]2)(N[6]P[6])2(O)	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O)	N[6](S[6]C[6a]N[6]O)(P[6]N[6]OO)	S[6](C[6a]C[6a]2)(N[6]P[6])2(O){1|N<2>,2|C<3>,2|H<1>,4|O<2>}	C[6a](C[6a]C[6a]H)2(S[6]N[6]2O){1|C<3>,2|H<1>,2|P<4>}	N[6](S[6]C[6a]N[6]O)(P[6]N[6]OO){1|P<4>,2|C<3>}	106.4705	0.349	2	106.4705	0.122	2	106.4705	0.122	2	106.4705	0.122	2	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:3:1:	4:3:3:	3:4:	C[6a]-3:N[6]-2:C[6]-3:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O){3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|H<1>,1|O<2>,5|C<3>}	106.3680	0.983	2	106.3680	0.966	2	106.3680	0.966	2	106.3680	0.966	2	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:4:1:	4:3:3:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]CH)(O){3|H<1>,5|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|H<1>,3|C<4>,4|C<3>}	105.2733	0.596	3	105.2733	0.356	3	105.5720	1.065	10	105.5720	1.065	10	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:4:1:	4:3:3:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	106.3990	0.000	1	105.7000	1.416	7	105.5720	1.065	10	105.5720	1.065	10	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:4:1:	4:3:3:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|C<4>,3|H<1>,4|C<3>}	105.6438	1.398	5	105.7000	1.416	7	105.5720	1.065	10	105.5720	1.065	10	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:2:4:1:	4:3:3:	3:4:	C[6a]-3:N[6]-2:C[6]-4:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O)	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(O){1|N<3>,3|H<1>,4|C<3>}	C[6a](S[6]C[6]N[6]O)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|C<4>,3|H<1>,4|C<3>}	105.2820	0.000	1	105.7000	1.416	7	105.5720	1.065	10	105.5720	1.065	10	105.7525	0.910	17	105.7525	0.910	17
961	643	914	0:SP3_SP2_SP2	S[6]	C[6a]	N[6]	3:3:2:1:	4:3:3:	4:3:	C[6,6a]-3:C[6a]-3:N[6]-2:O-1:	S[6]-4:C[6a]-3:C[6a]-3:	S[6]-4:C[5,6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O)	C[6a](S[6]C[6,6a]N[6]O)(C[6a]C[6a]H)2	N[6](S[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]C[5])	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O){1|C<4>,3|H<1>,5|C<3>}	C[6a](S[6]C[6,6a]N[6]O)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	N[6](S[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]C[5]){1|O<2>,2|C<4>,5|C<3>}	104.9410	0.000	1	104.9410	0.000	1	104.9410	0.000	1	104.9410	0.000	1	105.7525	0.910	17	105.7525	0.910	17
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	3:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5,6]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5,6]C[5,6a]C[5,6])(S[6]C[6,6a]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6a]C[5,6])(S[6]C[6,6a]OO){5|C<3>}	106.8430	0.000	1	106.8430	0.000	1	105.6140	3.021	2	106.3523	3.146	3	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	3:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5,6]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6a]C[6a]Cl)(S[6]N[6]OO)	N[6](C[5,6]N[5,6]N[5])(S[6]C[6,6a]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(O)2{1|Cl<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6a]C[6a]Cl)(S[6]N[6]OO){2|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(S[6]C[6,6a]OO){1|C<4>,4|C<3>}	104.3850	0.000	1	104.3850	0.000	1	105.6140	3.021	2	106.3523	3.146	3	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	3:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[5a,6]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6])(O)2	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[5a,6]C[5a,6a]C[5a,6])(S[6]C[6,6a]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6])(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[5a,6]C[6a])(C[6a]C[6a]H)(S[6]N[6]OO){2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(S[6]C[6,6a]OO){5|C<3>}	107.8290	0.000	1	107.8290	0.000	1	107.8290	0.000	1	106.3523	3.146	3	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|O<2>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C){1|O<2>,2|C<3>}	105.1100	0.000	1	105.1100	0.000	1	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|S<4>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]C){2|C<3>}	105.2060	0.000	1	105.3307	0.086	3	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]C)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|S<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]C){1|H<1>,2|C<3>}	105.3930	0.386	2	105.3307	0.086	3	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|N<2>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|S<4>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]H){2|C<3>}	105.2180	0.000	1	105.2200	0.083	7	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]H)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|N<3>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|S<4>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]H){1|H<1>,2|C<3>}	105.2203	0.315	6	105.2200	0.083	7	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]N)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]N){1|H<1>,2|C<3>}	105.6570	0.873	3	105.7720	0.561	4	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]N)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|I<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]N){1|H<1>,2|C<3>}	106.1170	0.000	1	105.7720	0.561	4	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]O){1|H<1>,2|C<3>}	105.6040	0.000	1	105.7550	0.046	2	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){2|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]O){1|H<1>,2|C<3>}	105.9060	0.000	1	105.7550	0.046	2	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]S)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|Cl<1>,2|C<3>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]S){1|H<1>,2|C<3>}	104.7440	0.000	1	104.7440	0.000	1	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|H<1>,1|N<3>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]N){2|C<3>}	106.2630	0.000	1	106.2630	0.000	1	105.4341	0.260	19	105.4341	0.260	19	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6]-4:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO){1|H<1>,1|O<1>,4|C<3>}	105.4120	0.000	1	105.4120	0.000	1	105.4120	0.000	1	103.2750	2.635	5	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]CO){1|O<1>,2|C<3>}	103.9360	0.000	1	103.9360	0.000	1	102.7408	1.611	4	103.2750	2.635	5	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{3|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH){1|N<2>,2|C<3>}	102.7590	0.000	1	102.7590	0.000	1	102.7408	1.611	4	103.2750	2.635	5	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|N<2>,2|C<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH){2|C<3>}	103.2890	0.000	1	103.2890	0.000	1	102.7408	1.611	4	103.2750	2.635	5	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:1:1:	3:3:4:	4:4:	C[6,6a]-3:N[6]-2:O-1:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]H)(S[6]N[6]OO)	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(O)2{1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]H)(S[6]N[6]OO){1|C<3>,1|H<1>,2|C<4>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH){1|C<4>,2|C<3>}	100.9790	0.000	1	100.9790	0.000	1	102.7408	1.611	4	103.2750	2.635	5	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:4:1:	3:3:4:	3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CCHH)(O){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO){2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO){1|I<1>,4|C<3>}	107.1600	0.000	1	107.1600	0.000	1	107.3533	0.042	3	107.3533	0.042	3	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:4:1:	3:3:4:	3:4:	C[6,6a]-3:N[6]-2:C-4:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a])(CH3)(O){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(S[6]N[6]CO){2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]CO){1|H<1>,4|C<3>}	107.4500	0.168	2	107.4500	0.028	2	107.3533	0.042	3	107.3533	0.042	3	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:2:4:1:	3:3:4:	4:3:	C[6,6a]-3:N[6]-2:C-4:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C[6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]CO)	N[6](S[6]C[6,6a]CO)(C[6]C[6a]C[6])	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O){1|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]N[6]CO){2|C<3>,3|H<1>}	N[6](S[6]C[6,6a]CO)(C[6]C[6a]C[6]){1|H<1>,4|C<3>}	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	110.3940	0.000	1	105.6275	3.040	32	105.6275	3.040	32
961	643	914	6:SP3_SP2_SP2	S[6]	C[6,6a]	N[6]	3:3:2:1:	3:4:3:	4:3:	C[6,6a]-3:C[6a]-3:N[6]-2:O-1:	C[6,6a]-3:S[6]-4:C[6a]-3:	S[6]-4:C[5,6]-3:	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O)	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6a]N[6]O)(C[6a]C[6a]H)	N[6](S[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]C[5])	S[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[5,6])(O){1|C<4>,3|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[5,6]C[6a])(S[6]C[6a]N[6]O)(C[6a]C[6a]H){2|H<1>,5|C<3>}	N[6](S[6]C[6,6a]C[6a]O)(C[5,6]C[5,6]C[5]){1|O<2>,2|C<4>,5|C<3>}	108.9470	0.000	1	108.9470	0.000	1	108.9470	0.000	1	108.9470	0.000	1	105.6275	3.040	32	105.6275	3.040	32
961	643	941	0:SP3_SP2_SP2	S[6]	C[6,6a]	N	3:2:2:1:	3:3:4:	4:4:	C[6,6a]-3:O[6]-2:N-2:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	S[6]-4:C-4:	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]O[6]NO)	N(S[6]C[6,6a]O[6]O)(CC3)	S[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(NC)(O){2|C<3>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(S[6]O[6]NO){1|C<3>,1|C<4>,4|H<1>}	N(S[6]C[6,6a]O[6]O)(CC3)	104.3240	0.000	1	104.3240	0.000	1	104.3240	0.000	1	104.3240	0.000	1	104.3240	0.000	1	104.3240	0.000	1
961	727	856	6:SP3_SP2_SP2	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	101.3002	0.325	6	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10
961	727	856	6:SP3_SP2_SP2	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	100.8710	0.000	1	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10
961	727	856	6:SP3_SP2_SP2	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	101.7960	0.000	1	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10
961	727	856	6:SP3_SP2_SP2	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	100.6746	1.162	2	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10	101.1817	0.328	10
961	727	856	6:SP3_SP2_SP3	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	101.2870	0.000	1	101.3987	0.009	3	101.3987	0.009	3	101.3987	0.009	3	101.2050	0.156	4	101.2050	0.156	4
961	727	856	6:SP3_SP2_SP3	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:C[6]-3:C-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	101.4545	0.016	2	101.3987	0.009	3	101.3987	0.009	3	101.3987	0.009	3	101.2050	0.156	4	101.2050	0.156	4
961	727	856	6:SP3_SP2_SP3	S[6]	C[5a,6]	N[6]	3:3:1:1:	3:4:2:	4:4:4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6]-4:C[6]-4:C-4:	S[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a])	N[6](S[6]C[5a,6]OO)(C[6]C[6]HH)(CCHH)	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>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,2|H<1>}	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>}	100.6240	0.000	1	100.6240	0.000	1	100.6240	0.000	1	100.6240	0.000	1	101.2050	0.156	4	101.2050	0.156	4
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:3:1:1:	3:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(S[6]C[5a,6]N[6]O)	109.3289	0.980	14	109.2315	1.085	26	109.2315	1.085	26	109.2315	1.085	26	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:3:1:1:	3:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(S[6]C[5a,6]N[6]O)	109.1720	1.311	2	109.2315	1.085	26	109.2315	1.085	26	109.2315	1.085	26	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:3:1:1:	3:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	O(S[6]C[5a,6]N[6]O)	109.0288	1.154	6	109.2315	1.085	26	109.2315	1.085	26	109.2315	1.085	26	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:3:1:1:	3:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	O(S[6]C[5a,6]N[6]O)	109.2248	1.400	4	109.2315	1.085	26	109.2315	1.085	26	109.2315	1.085	26	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:3:1:1:	3:4:2:	4:	C[5a,6]-3:N[5,6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a])	O(S[6]C[5a,6]N[5,6]O)	S[6](C[5a,6]C[5a,6]S[5a])(N[5,6]C[5,6]C[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a]){2|C<4>,4|H<1>}	O(S[6]C[5a,6]N[5,6]O)	109.9475	1.382	8	109.9475	1.910	8	109.9475	1.910	8	109.7544	1.744	10	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:3:1:1:	3:4:2:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a])	O(S[6]C[5a,6]N[6]O)	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>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,2|H<1>}	O(S[6]C[5a,6]N[6]O)	108.9820	0.916	2	108.9820	0.840	2	108.9820	0.840	2	109.7544	1.744	10	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:4:1:1:	3:4:2:	4:	C[5a,6]-3:C[6]-4:O-1:O-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	O(S[6]C[5a,6]C[6]O)	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,3|H<1>}	O(S[6]C[5a,6]C[6]O)	108.6605	1.108	2	108.5440	1.670	4	108.5440	1.670	4	108.5440	1.670	4	109.2935	1.341	40	109.2935	1.341	40
961	727	863	0:SP3_SP2_SP2	S[6]	C[5a,6]	O	3:4:1:1:	3:4:2:	4:	C[5a,6]-3:C[6]-4:O-1:O-1:	C[5a,6]-3:S[6]-4:S[5a]-2:	S[6]-4:	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	O(S[6]C[5a,6]C[6]O)	S[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]CH)(O)2{1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<4>,1|S<4>,2|C<4>,3|H<1>}	O(S[6]C[5a,6]C[6]O)	108.4275	1.931	2	108.5440	1.670	4	108.5440	1.670	4	108.5440	1.670	4	109.2935	1.341	40	109.2935	1.341	40
961	762	762	6:SP3_SP2_SP2	S[6]	C[6,6]	C[6]	3:3:1:1:	3:3:4:	4:3:1:	C[6,6]-3:C[6]-3:O-1:O-1:	C[6,6]-3:C[6]-3:S[6]-4:	S[6]-4:C[6]-3:H-1:	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(O)2	C[6,6](C[6,6]C[6]N[6])(C[6]C[5a,6]O)(S[6]C[6]OO)	C[6](S[6]C[6,6]OO)(C[6]N[6]H)(H)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(O)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6,6](C[6,6]C[6]N[6])(C[6]C[5a,6]O)(S[6]C[6]OO){1|O<1>,2|H<1>,3|C<3>}	C[6](S[6]C[6,6]OO)(C[6]N[6]H)(H){1|H<1>,2|C<3>}	101.3560	0.279	2	101.3560	0.078	2	101.3560	0.078	2	101.3560	0.078	2	101.3560	0.078	2	102.3714	1.892	11
961	762	762	6:SP3_SP2_SP2	S[6]	C[6]	C[6]	3:3:1:1:	3:4:1:	3:4:1:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	C[6]-3:S[6]-4:H-1:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[5a]N[6])(S[6]C[6]OO)(H)	C[6](C[6]C[5a]N[6])(S[6]C[6]OO)(H)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[5a]N[6])(S[6]C[6]OO)(H){1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[5a]N[6])(S[6]C[6]OO)(H){1|N<3>,2|C<3>,2|H<1>}	102.2420	0.000	1	102.2420	0.000	1	101.6587	0.159	4	101.6587	0.159	4	102.5970	2.040	9	102.3714	1.892	11
961	762	762	6:SP3_SP2_SP2	S[6]	C[6]	C[6]	3:3:1:1:	3:4:1:	3:4:1:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	C[6]-3:S[6]-4:H-1:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H)	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H){1|N<3>,2|C<3>,2|H<1>}	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H){1|N<3>,2|C<3>,2|H<1>}	101.5880	0.000	1	101.5880	0.000	1	101.6587	0.159	4	101.6587	0.159	4	102.5970	2.040	9	102.3714	1.892	11
961	762	762	6:SP3_SP2_SP2	S[6]	C[6]	C[6]	3:3:1:1:	3:4:1:	3:4:1:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	C[6]-3:S[6]-4:H-1:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H)	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H){1|N<2>,2|C<3>,2|H<1>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H){2|H<1>,3|C<3>}	101.4025	0.021	2	101.4025	0.000	2	101.6587	0.159	4	101.6587	0.159	4	102.5970	2.040	9	102.3714	1.892	11
961	762	762	6:SP3_SP2_SP2	S[6]	C[6]	C[6]	3:3:1:1:	3:4:1:	3:4:4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	C[6]-3:S[6]-4:C-4:	S[6](C[6]C[6]C)(C[6]C[6]H)(O)2	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H)	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(CH3)	S[6](C[6]C[6]C)(C[6]C[6]H)(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(CH3){2|H<1>,3|C<3>}	102.6460	0.416	2	102.6460	0.173	2	102.6460	0.173	2	102.6460	0.173	2	102.5970	2.040	9	102.3714	1.892	11
961	762	762	6:SP3_SP2_SP2	S[6]	C[6]	C[6]	3:3:1:1:	3:4:1:	4:3:1:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:C[6]-3:H-1:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H)	C[6](S[6]C[6]OO)(C[6]N[6]C)(H)	S[6](C[6]C[6]H)2(O)2{1|C<3>,1|C<4>,1|N<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H){1|N<2>,2|C<3>,2|H<1>}	C[6](S[6]C[6]OO)(C[6]N[6]C)(H){1|C<3>,2|H<1>}	101.5770	0.000	1	101.5770	0.000	1	101.5770	0.000	1	101.5770	0.000	1	102.5970	2.040	9	102.3714	1.892	11
961	762	762	6:SP3_SP2_SP2	S[6]	C[6]	C[6]	3:3:1:1:	4:3:1:	4:3:1:	C[6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:C[6]-3:H-1:	S[6](C[6]C[6]H)2(O)2	C[6](S[6]C[6]OO)(C[6]S[6]Si)(H)	C[6](S[6]C[6]OO)(C[6]S[6]H)(H)	S[6](C[6]C[6]H)2(O)2{1|Si<4>,1|H<1>,1|S<2>}	C[6](S[6]C[6]OO)(C[6]S[6]Si)(H){1|C<3>,1|H<1>}	C[6](S[6]C[6]OO)(C[6]S[6]H)(H){1|C<3>,1|H<1>}	104.9345	0.421	2	104.9345	0.177	2	104.9345	0.177	2	104.9345	0.177	2	102.5970	2.040	9	102.3714	1.892	11
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:3:4:	3:4:1:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6a]-3:S[6]-4:	C[6,6a]-3:S[6]-4:H-1:	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2	C[6](C[6]C[6,6a]H)(C[6a]C[6a]2)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2{1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]H)(C[6a]C[6a]2)(S[6]N[6]OO){3|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	100.5330	0.000	1	100.5330	0.000	1	100.5330	0.000	1	100.8275	0.173	2	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:3:4:	3:4:1:	C[6]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6]-3:S[6]-4:	C[6,6a]-3:S[6]-4:H-1:	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]H)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2{1|H<1>,1|N<2>,3|C<3>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]H)(S[6]N[6]OO){2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	101.1220	0.000	1	101.1220	0.000	1	101.1220	0.000	1	100.8275	0.173	2	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:1:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:H-1:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	99.8822	0.000	1	99.8822	0.000	1	100.7202	3.802	3	100.7202	3.802	3	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:1:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:H-1:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	102.9490	0.000	1	102.9490	0.000	1	100.7202	3.802	3	100.7202	3.802	3	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:1:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:H-1:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	99.3295	0.000	1	99.3295	0.000	1	100.7202	3.802	3	100.7202	3.802	3	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|H<1>,4|C<3>}	100.3410	0.000	1	100.3410	0.000	1	100.8414	0.110	5	100.8414	0.110	5	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){1|H<1>,4|C<3>}	101.0710	0.232	2	101.0710	0.054	2	100.8414	0.110	5	100.8414	0.110	5	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|H<1>,4|C<3>}	100.8620	0.168	2	100.8620	0.028	2	100.8414	0.110	5	100.8414	0.110	5	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C-4:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|C<4>,1|H<1>,3|C<3>}	104.3990	0.000	1	103.6840	1.022	2	103.6840	1.022	2	103.6840	1.022	2	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C-4:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|C<4>,1|H<1>,3|C<3>}	102.9690	0.000	1	103.6840	1.022	2	103.6840	1.022	2	103.6840	1.022	2	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:3:1:1:	4:3:1:	3:4:3:	N[6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	C[6a]-3:S[6]-4:C[6]-3:	S[6](N[6]C[6a]C[6])(C[6]C[6]H)(O)2	C[6](S[6]N[6]OO)(C[6]C[6]C)(H)	N[6](C[6a]C[6a]2)(S[6]C[6]OO)(C[6]C[6]C)	S[6](N[6]C[6a]C[6])(C[6]C[6]H)(O)2{2|C<4>,3|C<3>}	C[6](S[6]N[6]OO)(C[6]C[6]C)(H){1|H<1>,2|C<3>}	N[6](C[6a]C[6a]2)(S[6]C[6]OO)(C[6]C[6]C){3|C<3>,4|H<1>}	101.2060	0.000	1	101.2060	0.000	1	101.2060	0.000	1	101.2060	0.000	1	101.2767	1.926	13	101.2767	1.926	13
961	762	856	6:SP3_SP2_SP3	S[6]	C[6,6]	N[6]	3:3:1:1:	3:4:2:	4:3:3:	C[6,6]-3:N[6]-3:O-1:O-1:	C[6,6]-3:S[6]-4:C[6]-2:	S[6]-4:C[6]-3:C[6]-3:	S[6](C[6,6]C[6,6]C[6])(N[6]C[6]2)(O)2	C[6,6](C[6,6]C[6]2)(S[6]N[6]OO)(C[6]C[6])	N[6](S[6]C[6,6]OO)(C[6]C[6]2)2	S[6](C[6,6]C[6,6]C[6])(N[6]C[6]2)(O)2{1|C<3>,5|C<2>}	C[6,6](C[6,6]C[6]2)(S[6]N[6]OO)(C[6]C[6]){1|C<2>,2|C<3>}	N[6](S[6]C[6,6]OO)(C[6]C[6]2)2{1|C<3>,5|C<2>}	101.5080	0.000	1	101.5080	0.000	1	101.5080	0.000	1	101.5080	0.000	1	101.5395	0.002	2	102.0570	0.804	3
961	762	856	6:SP3_SP2_SP3	S[6]	C[6,6]	N[6]	3:3:1:1:	4:3:4:	3:4:4:	C[6,6]-3:N[6]-3:O-1:O-1:	C[5,6]-4:C[6,6]-3:S[6]-4:	C[6,6a]-3:S[6]-4:C-4:	S[6](C[6,6]C[5,6]C[6,6])(N[6]C[6,6a]C)(O)2	C[6,6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6a]O[6])(S[6]N[6]OO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(CH3)	S[6](C[6,6]C[5,6]C[6,6])(N[6]C[6,6a]C)(O)2{1|O<2>,5|C<3>}	C[6,6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6a]O[6])(S[6]N[6]OO){1|C<2>,1|C<4>,1|N<3>,1|O<1>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(CH3){1|C<4>,1|H<1>,3|C<3>}	101.5710	0.000	1	101.5710	0.000	1	101.5710	0.000	1	101.5710	0.000	1	101.5395	0.002	2	102.0570	0.804	3
961	762	856	6:SP3_SP2_SP3	S[6]	C[6]	N[6]	3:3:1:1:	3:4:3:	3:4:1:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	C[6,6a]-3:S[6]-4:H-1:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|H<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	103.0920	0.000	1	103.0920	0.000	1	103.0920	0.000	1	103.0920	0.000	1	103.0920	0.000	1	102.0570	0.804	3
961	762	863	0:SP3_SP2_SP2	S[6]	C[6,6]	O	3:2:1:1:	3:4:4:	4:	C[6,6]-3:O[6]-2:O-1:O-1:	C[6,6]-3:C[6]-4:S[6]-4:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2	C[6,6](C[6,6]C[6,6a]O[6])(C[6]C[6a]C[6]H)(S[6]O[6]OO)	O(S[6]C[6,6]O[6]O)	S[6](C[6,6]C[6,6]C[6])(O[6]C[6,6a])(O)2{1|H<1>,1|O<2>,4|C<3>}	C[6,6](C[6,6]C[6,6a]O[6])(C[6]C[6a]C[6]H)(S[6]O[6]OO){1|C<2>,5|C<3>}	O(S[6]C[6,6]O[6]O)	110.4565	0.214	2	110.4565	0.046	2	110.4565	0.046	2	110.4565	0.046	2	109.8518	1.894	14	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6,6]	O	3:3:1:1:	3:3:4:	4:	C[6,6]-3:C[6]-3:O-1:O-1:	C[6,6]-3:C[6]-3:S[6]-4:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(O)2	C[6,6](C[6,6]C[6]N[6])(C[6]C[5a,6]O)(S[6]C[6]OO)	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(O)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6,6](C[6,6]C[6]N[6])(C[6]C[5a,6]O)(S[6]C[6]OO){1|O<1>,2|H<1>,3|C<3>}	O(S[6]C[6,6]C[6]O)	110.2537	1.322	4	110.2537	1.748	4	110.2537	1.748	4	110.2537	1.748	4	109.8518	1.894	14	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6,6]	O	3:3:1:1:	3:4:2:	4:	C[6,6]-3:N[6]-3:O-1:O-1:	C[6,6]-3:S[6]-4:C[6]-2:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(N[6]C[6]2)(O)2	C[6,6](C[6,6]C[6]2)(S[6]N[6]OO)(C[6]C[6])	O(S[6]C[6,6]N[6]O)	S[6](C[6,6]C[6,6]C[6])(N[6]C[6]2)(O)2{1|C<3>,5|C<2>}	C[6,6](C[6,6]C[6]2)(S[6]N[6]OO)(C[6]C[6]){1|C<2>,2|C<3>}	O(S[6]C[6,6]N[6]O)	110.1225	2.003	2	110.1225	4.013	2	110.1225	4.013	2	110.1225	4.013	2	109.8518	1.894	14	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6,6]	O	3:3:1:1:	4:3:4:	4:	C[6,6]-3:N[6]-3:O-1:O-1:	C[5,6]-4:C[6,6]-3:S[6]-4:	S[6]-4:	S[6](C[6,6]C[5,6]C[6,6])(N[6]C[6,6a]C)(O)2	C[6,6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6a]O[6])(S[6]N[6]OO)	O(S[6]C[6,6]N[6]O)	S[6](C[6,6]C[5,6]C[6,6])(N[6]C[6,6a]C)(O)2{1|O<2>,5|C<3>}	C[6,6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6a]O[6])(S[6]N[6]OO){1|C<2>,1|C<4>,1|N<3>,1|O<1>,5|C<3>}	O(S[6]C[6,6]N[6]O)	109.3490	0.300	2	109.3490	0.090	2	109.3490	0.090	2	109.3490	0.090	2	109.8518	1.894	14	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6,6]	O	3:3:1:1:	4:4:3:	4:	C[6,6]-3:N[5,6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:C[6]-3:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(N[5,6]C[5,6]N[5])(O)2	C[6,6](C[6,6]C[6]2H)(S[6]N[5,6]OO)(C[6]C[6]H)	O(S[6]C[6,6]N[5,6]O)	S[6](C[6,6]C[6,6]C[6])(N[5,6]C[5,6]N[5])(O)2{2|C<3>,3|C<4>,3|H<1>}	C[6,6](C[6,6]C[6]2H)(S[6]N[5,6]OO)(C[6]C[6]H){1|C<3>,1|C<4>,1|N<2>,5|H<1>}	O(S[6]C[6,6]N[5,6]O)	110.3135	2.169	2	110.3135	4.703	2	110.3135	4.703	2	110.3135	4.703	2	109.8518	1.894	14	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6,6]	O	3:4:1:1:	3:4:3:	4:	C[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-3:S[6]-4:C[6]-3:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(O)2	C[6,6](C[6,6]C[6,6a]O[6])(S[6]C[6]OO)(C[6]C[6]H)	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(O)2{1|H<1>,1|O<2>,3|C<3>}	C[6,6](C[6,6]C[6,6a]O[6])(S[6]C[6]OO)(C[6]C[6]H){1|S<4>,2|H<1>,3|C<3>}	O(S[6]C[6,6]C[6]O)	108.2135	1.643	2	108.2135	2.698	2	108.2135	2.698	2	108.2135	2.698	2	109.8518	1.894	14	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	2:3:1:1:	3:4:4:	4:	O[6]-2:C[6]-3:O-1:O-1:	C[6]-3:C-4:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO)	O(S[6]C[6]O[6]O)	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO){2|C<3>}	O(S[6]C[6]O[6]O)	111.8415	0.722	2	111.5940	0.550	4	111.5940	0.550	4	111.5940	0.550	4	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	2:3:1:1:	3:4:4:	4:	O[6]-2:C[6]-3:O-1:O-1:	C[6]-3:C-4:S[6]-4:	S[6]-4:	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO)	O(S[6]C[6]O[6]O)	S[6](O[6]C[6,6a])(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]O[6]OO){2|C<3>}	O(S[6]C[6]O[6]O)	111.3465	0.940	2	111.5940	0.550	4	111.5940	0.550	4	111.5940	0.550	4	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:2:1:1:	3:3:4:	4:	C[6]-3:O[6]-2:O-1:O-1:	C[6]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6])(O[6]C[6,6])(O)2	C[6](C[6]C[6,6]H)(C[6a]C[6a]2)(S[6]O[6]OO)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6])(O[6]C[6,6])(O)2{1|H<1>,4|C<3>}	C[6](C[6]C[6,6]H)(C[6a]C[6a]2)(S[6]O[6]OO){1|S<4>,2|H<1>,3|C<3>}	O(S[6]C[6]O[6]O)	110.7240	2.195	2	110.7240	4.817	2	110.7240	4.817	2	110.7240	4.817	2	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:2:1:1:	3:4:3:	4:	C[6]-3:O[6]-2:O-1:O-1:	C[6a]-3:S[6]-4:C[6]-3:	S[6]-4:	S[6](C[6]C[6a]C[6])(O[6]C[6])(O)2	C[6](C[6a]C[6a]2)(S[6]O[6]OO)(C[6]C[6]H)	O(S[6]C[6]O[6]O)	S[6](C[6]C[6a]C[6])(O[6]C[6])(O)2{1|H<1>,4|C<3>}	C[6](C[6a]C[6a]2)(S[6]O[6]OO)(C[6]C[6]H){2|H<1>,4|C<3>}	O(S[6]C[6]O[6]O)	111.0405	2.242	2	111.0405	5.028	2	111.0405	5.028	2	111.0405	5.028	2	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:2:3:1:	4:3:1:	4:	C[6a]-3:N[6]-2:C[6]-3:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]H)(H)	O(S[6]C[6a]C[6]N[6])	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O){3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]H)(H){4|C<3>}	O(S[6]C[6a]C[6]N[6])	111.2445	0.517	2	111.2445	0.267	2	111.2445	0.267	2	111.2445	0.267	2	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6]-3:C[6a]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2	C[6](C[6]C[6,6a]H)(C[6a]C[6a]2)(S[6]N[6]OO)	O(S[6]C[6]N[6]O)	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2{1|H<1>,4|C<3>}	C[6](C[6]C[6,6a]H)(C[6a]C[6a]2)(S[6]N[6]OO){3|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	110.0940	3.741	2	110.0940	13.992	2	110.0940	13.992	2	110.1150	9.714	4	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:3:4:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6a]-3:C[6]-3:S[6]-4:	S[6]-4:	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]H)(S[6]N[6]OO)	O(S[6]C[6]N[6]O)	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2{1|H<1>,1|N<2>,3|C<3>}	C[6](C[6a]C[6a]N[6a])(C[6]C[6,6a]H)(S[6]N[6]OO){2|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	110.1360	3.892	2	110.1360	15.147	2	110.1360	15.147	2	110.1150	9.714	4	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6,6a]-3:C[6]-3:O-1:O-1:	C[5,6]-3:S[6]-4:Br-1:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]Br)(O)2	C[6](C[5,6]C[5,6a]C[5,6])(S[6]C[6,6a]OO)(Br)	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]Br)(O)2{1|H<1>,4|C<3>}	C[6](C[5,6]C[5,6a]C[5,6])(S[6]C[6,6a]OO)(Br){5|C<3>}	O(S[6]C[6,6a]C[6]O)	108.4395	1.790	2	108.4395	3.203	2	108.4395	3.203	2	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6]C)(C[6]C[6]H)(O)2	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]C)(C[6]C[6]H)(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(S[6]C[6]2O)	109.8222	0.953	4	109.8222	0.908	4	110.1182	0.480	20	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[5a]N[6])(S[6]C[6]OO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[5a]N[6])(S[6]C[6]OO)(H){1|N<3>,2|C<3>,2|H<1>}	O(S[6]C[6]2O)	110.8155	0.373	2	110.8155	0.139	2	110.1182	0.480	20	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6]N[6])(S[6]C[6]OO)(H){1|N<3>,2|C<3>,2|H<1>}	O(S[6]C[6]2O)	109.9170	0.955	4	109.9170	0.912	4	110.1182	0.480	20	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|C<3>,1|C<4>,1|N<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H){1|N<2>,2|C<3>,2|H<1>}	O(S[6]C[6]2O)	110.2690	0.453	2	110.1777	0.221	10	110.1182	0.480	20	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H){1|N<2>,2|C<3>,2|H<1>}	O(S[6]C[6]2O)	110.0575	0.668	4	110.1777	0.221	10	110.1182	0.480	20	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(H){2|H<1>,3|C<3>}	O(S[6]C[6]2O)	110.2523	0.343	4	110.1777	0.221	10	110.1182	0.480	20	109.9656	0.830	22	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	109.8605	2.319	2	109.8605	5.376	2	110.1111	3.395	18	110.1111	3.395	18	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	110.2198	0.768	4	110.2198	0.590	4	110.1111	3.395	18	110.1111	3.395	18	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	109.8107	2.483	4	109.8107	6.166	4	110.1111	3.395	18	110.1111	3.395	18	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	S[6]-4:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|C<4>,2|C<3>}	C[6](C[6]C[6,6a]C)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	O(S[6]C[6]N[6]O)	110.6260	3.176	2	110.6260	10.089	2	110.1111	3.395	18	110.1111	3.395	18	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	S[6]-4:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CNO){1|H<1>,2|C<3>}	O(S[6]C[6]N[6]O)	109.5503	1.631	4	109.5503	2.659	4	110.1111	3.395	18	110.1111	3.395	18	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-3:	S[6]-4:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(COO){1|H<1>,2|C<3>}	O(S[6]C[6]N[6]O)	111.3520	2.932	2	111.3520	8.595	2	110.1111	3.395	18	110.1111	3.395	18	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:4:	4:	C[6]-3:C[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6]C[6]C)(C[6]C[6]H)(O)2	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(CH3)	O(S[6]C[6]2O)	S[6](C[6]C[6]C)(C[6]C[6]H)(O)2{1|N<3>,2|C<3>}	C[6](C[6]C[6a]N[6])(S[6]C[6]OO)(CH3){2|H<1>,3|C<3>}	O(S[6]C[6]2O)	109.6535	0.490	4	109.6535	0.240	4	109.6535	0.240	4	110.1582	1.400	8	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<1>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO){1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	111.1730	2.396	2	110.6630	2.348	4	110.6630	2.348	4	110.1582	1.400	8	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6]-3:C-4:S[6]-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	C[6](C[6]C[6,6a]O)(CC[6a]C[6]H)(S[6]N[6]OO){1|C<4>,2|C<3>}	O(S[6]C[6]N[6]O)	110.1530	0.513	2	110.6630	2.348	4	110.6630	2.348	4	110.1582	1.400	8	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:1:	4:	C[6,6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(O)2	C[6](S[6]C[6,6]OO)(C[6]N[6]H)(H)	O(S[6]C[6,6]C[6]O)	S[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(O)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6](S[6]C[6,6]OO)(C[6]N[6]H)(H){1|H<1>,2|C<3>}	O(S[6]C[6,6]C[6]O)	109.5655	0.554	4	109.5655	0.307	4	109.5655	0.307	4	109.4337	1.381	16	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](S[6]C[6]OO)(C[6]N[6]C)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|C<3>,1|C<4>,1|N<3>}	C[6](S[6]C[6]OO)(C[6]N[6]C)(H){1|C<3>,2|H<1>}	O(S[6]C[6]2O)	110.4815	0.162	2	110.4815	0.026	2	109.0723	1.487	10	109.4337	1.381	16	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](S[6]C[6]OO)(C[6]S[6]H)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|Si<4>,1|H<1>,1|S<2>}	C[6](S[6]C[6]OO)(C[6]S[6]H)(H){1|C<3>,1|H<1>}	O(S[6]C[6]2O)	108.8005	1.106	4	108.8005	1.224	4	109.0723	1.487	10	109.4337	1.381	16	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:1:	4:	C[6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](C[6]C[6]H)2(O)2	C[6](S[6]C[6]OO)(C[6]S[6]Si)(H)	O(S[6]C[6]2O)	S[6](C[6]C[6]H)2(O)2{1|Si<4>,1|H<1>,1|S<2>}	C[6](S[6]C[6]OO)(C[6]S[6]Si)(H){1|C<3>,1|H<1>}	O(S[6]C[6]2O)	108.6395	1.248	4	108.6395	1.556	4	109.0723	1.487	10	109.4337	1.381	16	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:1:	4:	N[6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](N[6]C[6a]C[6])(C[6]C[6]H)(O)2	C[6](S[6]N[6]OO)(C[6]C[6]C)(H)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6a]C[6])(C[6]C[6]H)(O)2{2|C<4>,3|C<3>}	C[6](S[6]N[6]OO)(C[6]C[6]C)(H){1|H<1>,2|C<3>}	O(S[6]C[6]N[6]O)	110.9770	0.526	2	110.9770	0.277	2	110.9770	0.277	2	109.4337	1.381	16	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:2:	4:	C[6,6a]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:S-2:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(O)2	C[6](S[6]C[6,6a]OO)(C[6]C[6]S)(SC[6a])	O(S[6]C[6,6a]C[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]S)(O)2{1|H<1>,1|S<2>,3|C<3>}	C[6](S[6]C[6,6a]OO)(C[6]C[6]S)(SC[6a]){1|O<1>,2|C<3>}	O(S[6]C[6,6a]C[6]O)	108.4825	1.935	2	108.4825	3.746	2	108.4825	3.746	2	108.4825	3.746	2	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	3:3:1:1:	4:3:4:	4:	N[5,6]-3:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)(O)2	C[6](S[6]N[5,6]OO)(C[6]N[6]H)(CH3)	O(S[6]N[5,6]C[6]O)	S[6](N[5,6]C[5,6]C[5])(C[6]C[6]C)(O)2{1|C<4>,1|N<2>,1|S<2>,3|H<1>}	C[6](S[6]N[5,6]OO)(C[6]N[6]H)(CH3){1|C<3>,1|C<4>}	O(S[6]N[5,6]C[6]O)	111.8360	0.816	2	111.8360	0.666	2	111.8360	0.666	2	111.8360	0.666	2	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	4:3:1:1:	4:3:3:	4:	C[6]-4:C[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-3:	S[6]-4:	S[6](C[6]C[6]HH)(C[6]C[6]C)(O)2	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO)	O(S[6]C[6]2O)	S[6](C[6]C[6]HH)(C[6]C[6]C)(O)2{1|C<4>,1|O<2>,2|H<1>}	C[6](S[6]C[6]OO)(C[6]O[6]C)(CNO){1|C<4>,2|H<1>}	O(S[6]C[6]2O)	109.5480	1.841	2	109.5480	3.390	2	109.5480	3.390	2	109.5480	3.390	2	110.1551	2.462	88	110.1135	2.375	102
961	762	863	0:SP3_SP2_SP2	S[6]	C[6]	O	4:3:1:1:	4:4:4:	4:	C[6]-4:C[6]-3:O-1:O-1:	S[6]-4:S[6]-4:C-4:	S[6]-4:	S[6](C[6]C[6]FF)(C[6]S[6]C)(O)2	C[6](S[6]C[6]OO)2(CHHN)	O(S[6]C[6]2O)	S[6](C[6]C[6]FF)(C[6]S[6]C)(O)2{1|C<4>,2|F<1>,2|O<1>}	C[6](S[6]C[6]OO)2(CHHN){1|C<4>,4|F<1>}	O(S[6]C[6]2O)	111.9040	2.125	4	111.9040	4.516	4	111.9040	4.516	4	111.9040	4.516	4	110.1551	2.462	88	110.1135	2.375	102
961	762	914	6:SP3_SP2_SP2	S[6]	C[6]	N[6]	3:2:3:1:	4:3:1:	3:4:	C[6a]-3:N[6]-2:C[6]-3:O-1:	S[6]-4:C[6]-3:H-1:	C[6,6a]-3:S[6]-4:	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O)	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O)	S[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]H)(O){3|H<1>,4|C<3>}	C[6](S[6]C[6a]N[6]O)(C[6]C[6,6a]H)(H){4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6a]C[6]O){1|H<1>,1|O<2>,5|C<3>}	108.1390	0.414	2	108.1390	0.172	2	108.1390	0.172	2	108.1390	0.172	2	108.1390	0.172	2	108.1390	0.172	2
961	790	863	0:SP3_SP-NON_SP2	S[6]	Cl	O	2:2:1:1:	4:	4:	N[6]-2:N[6]-2:Cl-1:O-1:	S[6]-4:	S[6]-4:	S[6](N[6]C[6])2(Cl)(O)	Cl(S[6]N[6]2O)	O(S[6]N[6]2Cl)	S[6](N[6]C[6])2(Cl)(O){2|Cl<1>,1|N<2>}	Cl(S[6]N[6]2O)	O(S[6]N[6]2Cl)	105.9322	0.943	4	105.9322	0.889	4	105.9322	0.889	4	105.9322	0.889	4	105.9322	0.889	4	105.9322	0.889	4
961	790	914	0:SP3_SP-NON_SP2	S[6]	Cl	N[6]	2:2:1:1:	4:	4:3:	N[6]-2:N[6]-2:Cl-1:O-1:	S[6]-4:	S[6]-4:C[6]-3:	S[6](N[6]C[6])2(Cl)(O)	Cl(S[6]N[6]2O)	N[6](S[6]N[6]ClO)(C[6]N[6]Cl)	S[6](N[6]C[6])2(Cl)(O){2|Cl<1>,1|N<2>}	Cl(S[6]N[6]2O)	N[6](S[6]N[6]ClO)(C[6]N[6]Cl){1|C<3>}	104.8540	0.510	8	104.8540	0.260	8	104.8540	0.260	8	104.8540	0.260	8	104.8540	0.260	8	104.8540	0.260	8
961	813	863	0:SP3_SP2_SP2	S[6]	N[5a,6]	O	3:2:1:1:	3:4:2:	4:	N[5a,6]-3:N[6]-2:O-1:O-1:	C[5a,6]-3:S[6]-4:N[5a]-2:	S[6]-4:	S[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(O)2	N[5a,6](C[5a,6]C[5a]O[6])(S[6]N[6]OO)(N[5a]C[5a])	O(S[6]N[5a,6]N[6]O)	S[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(O)2{1|N<3>,1|O<2>,2|C<3>}	N[5a,6](C[5a,6]C[5a]O[6])(S[6]N[6]OO)(N[5a]C[5a]){1|C<3>,2|C<4>}	O(S[6]N[5a,6]N[6]O)	107.7885	0.030	2	107.7885	0.001	2	107.7885	0.001	2	107.7885	0.001	2	108.4748	0.853	4	108.4748	0.853	4
961	813	863	0:SP3_SP2_SP2	S[6]	N[5a,6]	O	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	C[5a,6a]-3:C[5a,6]-3:S[6]-4:	S[6]-4:	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO)	O(S[6]C[6,6a]N[5a,6]O)	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,6|C<3>}	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO){1|H<1>,6|C<3>}	O(S[6]C[6,6a]N[5a,6]O)	109.1610	0.822	2	109.1610	0.675	2	109.1610	0.675	2	109.1610	0.675	2	108.4748	0.853	4	108.4748	0.853	4
961	813	863	0:SP3_SP2_SP3	S[6]	N[5a,6]	O	3:3:1:1:	3:3:4:	4:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	C[5a,6,6a]-3:C[5a,6a]-3:S[6]-4:	S[6]-4:	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO)	O(S[6]C[6,6a]N[5a,6]O)	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2{6|C<3>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO){1|H<1>,2|N<2>,4|C<3>}	O(S[6]C[6,6a]N[5a,6]O)	108.8815	1.244	2	108.8815	1.547	2	108.8815	1.547	2	108.8815	1.547	2	108.8815	1.547	2	108.8815	1.547	2
961	813	914	6:SP3_SP2_SP2	S[6]	N[5a,6]	N[6]	3:2:1:1:	3:4:2:	4:3:	N[5a,6]-3:N[6]-2:O-1:O-1:	C[5a,6]-3:S[6]-4:N[5a]-2:	S[6]-4:C[6]-3:	S[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(O)2	N[5a,6](C[5a,6]C[5a]O[6])(S[6]N[6]OO)(N[5a]C[5a])	N[6](S[6]N[5a,6]OO)(C[6]O[6]N)	S[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(O)2{1|N<3>,1|O<2>,2|C<3>}	N[5a,6](C[5a,6]C[5a]O[6])(S[6]N[6]OO)(N[5a]C[5a]){1|C<3>,2|C<4>}	N[6](S[6]N[5a,6]OO)(C[6]O[6]N){1|C<3>,1|N<2>}	100.2990	0.000	1	100.2990	0.000	1	100.2990	0.000	1	100.2990	0.000	1	100.2990	0.000	1	100.2990	0.000	1
961	854	856	6:SP3_SP3_SP3	S[6,6]	N[3x6]	N[3x6]	4:3:1:1:	4:4:4:1:	4:4:4:	N[3x6]-4:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:H-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	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)(H)	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	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>}	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)(H){1|Rh<8>,3|C<4>}	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>}	103.8810	0.000	1	103.8810	0.000	1	103.8810	0.000	1	103.8810	0.000	1	103.8810	0.000	1	103.8810	0.000	1
961	854	863	0:SP3_SP2_SP3	S[6,6]	N[3x6]	O	4:3:1:1:	4:4:4:1:	4:	N[3x6]-4:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:H-1:	S[6,6]-4:	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)(H)	O(S[6,6]N[3x6]2O)	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>}	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)(H){1|Rh<8>,3|C<4>}	O(S[6,6]N[3x6]2O)	107.8220	0.195	2	107.8220	0.038	2	107.8220	0.038	2	107.8220	0.038	2	107.8220	0.038	2	107.8220	0.038	2
961	856	856	6:SP3_SP2_SP2	S[6]	N[6]	N[6]	3:3:1:1:	3:4:1:	3:4:4:	N[6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	C[6]-3:S[6]-4:C-4:	S[6](N[6]C[6,6a]H)(N[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H)	N[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CCCH)	S[6](N[6]C[6,6a]H)(N[6]C[6]C)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CCCH){1|H<1>,2|C<3>}	100.4550	0.000	1	100.4550	0.000	1	100.4550	0.000	1	100.4550	0.000	1	100.4550	0.000	1	100.4550	0.000	1
961	856	856	6:SP3_SP2_SP3	S[6]	N[6,6]	N[6]	3:3:1:1:	4:4:4:	4:3:1:	N[6,6]-3:N[6]-3:O-1:O-1:	C[3x6]-4:C[6]-4:S[6]-4:	S[6]-4:C[6]-3:H-1:	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)	N[6](S[6]N[6,6]OO)(C[6]N[6,6]O)(H)	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>}	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>}	N[6](S[6]N[6,6]OO)(C[6]N[6,6]O)(H){3|C<4>}	96.9723	0.000	1	96.9723	0.000	1	96.9723	0.000	1	96.9723	0.000	1	96.9723	0.000	1	99.5147	12.927	2
961	856	856	6:SP3_SP2_SP3	S[6]	N[6]	N[6]	3:3:1:1:	3:4:1:	4:4:1:	N[6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	C[6]-4:S[6]-4:H-1:	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H)	N[6](C[6]C[6,6a]C[6a]H)(S[6]N[6]OO)(H)	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]C[6a]H)(S[6]N[6]OO)(H){1|H<1>,4|C<3>}	102.0570	0.000	1	102.0570	0.000	1	102.0570	0.000	1	102.0570	0.000	1	102.0570	0.000	1	99.5147	12.927	2
961	856	856	6:SP3_SP3_SP3	S[6,6]	N[3x6]	N[3x6]	3:3:1:1:	4:4:4:	4:4:4:	N[3x6]-3:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	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)	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	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>}	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>}	103.7310	0.000	1	103.9187	0.102	3	103.9187	0.102	3	103.9187	0.102	3	103.9187	0.102	3	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6,6]	N[3x6]	N[3x6]	3:3:1:1:	4:4:4:	4:4:4:	N[3x6]-3:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	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)	N[3x6](C[6,6]N[3x6]HH)(C[6,6]P[3x6]HH)(S[6,6]N[3x6]OO)	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	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>}	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>}	104.0125	0.388	2	103.9187	0.102	3	103.9187	0.102	3	103.9187	0.102	3	103.9187	0.102	3	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6,6]	N[6]	3:3:1:1:	4:4:4:	4:4:1:	N[6,6]-3:N[6]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	C[6]-4:S[6]-4:H-1:	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)	N[6](C[6]C[6a]C[6]H)(S[6]N[6,6]OO)(H)	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>}	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>}	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>}	103.7950	0.000	1	103.7950	0.000	1	103.7950	0.000	1	103.7950	0.000	1	103.7950	0.000	1	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:1:	N[6]-3:N[6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:C-4:	C[6]-4:S[6]-4:H-1:	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)	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H)	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2{1|C<3>,2|C<4>,2|H<1>}	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>}	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	105.1377	1.423	3	105.1377	2.026	3	105.1377	2.026	3	105.1050	2.646	6	104.7572	2.318	8	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:1:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	C[6]-4:S[6]-4:H-1:	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)	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H){2|C<4>,2|H<1>}	102.6120	0.000	1	104.5645	7.625	2	105.0723	4.586	3	105.1050	2.646	6	104.7572	2.318	8	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:1:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	C[6]-4:S[6]-4:H-1:	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)	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){2|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	106.5170	0.000	1	104.5645	7.625	2	105.0723	4.586	3	105.1050	2.646	6	104.7572	2.318	8	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:1:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	C[6]-4:S[6]-4:H-1:	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)	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,4|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H){1|C<3>,2|C<4>}	106.0880	0.000	1	106.0880	0.000	1	105.0723	4.586	3	105.1050	2.646	6	104.7572	2.318	8	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	C[6]-4:S[6]-4:C-4:	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)	N[6](C[6]C[6]CH)(S[6]N[6]OO)(CH3)	S[6](N[6]C[6]C)2(O)2{1|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]N[6]OO)(CH3){2|C<4>,2|H<1>}	103.5000	0.000	1	103.5000	0.000	1	103.7140	0.092	2	103.7140	0.092	2	104.7572	2.318	8	104.4674	1.678	12
961	856	856	6:SP3_SP3_SP3	S[6]	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	C[6]-4:S[6]-4:C-4:	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)	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3)	S[6](N[6]C[6]C)2(O)2{1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	103.9280	0.000	1	103.9280	0.000	1	103.7140	0.092	2	103.7140	0.092	2	104.7572	2.318	8	104.4674	1.678	12
961	856	863	0:SP3_SP2_SP2	S[6]	N[6,6]	O	3:2:1:1:	3:4:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6]-3:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]O[6]O)	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>}	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>}	O(S[6]N[6,6]O[6]O)	110.0215	1.273	4	110.0215	1.621	4	110.0215	1.621	4	110.0215	1.621	4	109.0403	4.341	12	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6,6]	O	3:2:1:1:	4:4:3:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6]-4:S[6]-4:C[6]-3:	S[6]-4:	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)	O(S[6]N[6,6]O[6]O)	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>}	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>}	O(S[6]N[6,6]O[6]O)	109.8650	2.567	2	109.8650	6.588	2	109.8650	6.588	2	109.8650	6.588	2	109.0403	4.341	12	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6,6]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6]-3:S[6]-4:C[6]-3:	S[6]-4:	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]N[6])(S[6]C[6,6a]OO)(C[6]C[6]H)	O(S[6]C[6,6a]N[6,6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(O)2{1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	N[6,6](C[6,6]C[6]N[6])(S[6]C[6,6a]OO)(C[6]C[6]H){2|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6,6]O)	106.5015	0.537	2	106.5015	0.288	2	106.5015	0.288	2	106.5015	0.288	2	109.0403	4.341	12	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6,6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6]-3:S[6]-4:C[6]-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6,6]O)	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>}	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>}	O(S[6]C[6,6a]N[6,6]O)	108.5580	1.096	2	108.5580	1.201	2	108.5580	1.201	2	108.5580	1.201	2	109.0403	4.341	12	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6,6]	O	3:3:1:1:	4:3:3:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	S[6]-4:C[6,6]-3:C[6]-3:	S[6]-4:	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]H)	O(S[6]C[6,6a]N[6,6]O)	S[6](C[6,6a]C[6,6a]N[6a])(N[6,6]C[6,6]C[6])(O)2{1|C<4>,1|H<1>,4|C<3>}	N[6,6](S[6]C[6,6a]OO)(C[6,6]C[6]2)(C[6]C[6]H){1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(S[6]C[6,6a]N[6,6]O)	109.2745	4.017	2	109.2745	16.137	2	109.2745	16.137	2	109.2745	16.137	2	109.0403	4.341	12	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	O(S[6]N[6]O[6]O)	109.8012	0.948	4	109.8012	0.898	4	110.0705	2.061	6	110.0705	2.061	6	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	O(S[6]N[6]O[6]O)	110.6090	2.596	2	110.6090	6.742	2	110.0705	2.061	6	110.0705	2.061	6	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	2:3:1:1:	4:4:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	O(S[6]N[6]O[6]O)	111.4350	2.529	2	111.4350	6.394	2	111.4350	6.394	2	111.4350	6.394	2	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:2:1:1:	3:4:3:	4:	N[6]-3:N[6]-2:O-1:O-1:	C[6a]-3:S[6]-4:C[6]-3:	S[6]-4:	S[6](N[6]C[6a]C[6])(N[6]C[6])(O)2	N[6](C[6a]C[6a]2)(S[6]N[6]OO)(C[6]N[6]C)	O(S[6]N[6]2O)	S[6](N[6]C[6a]C[6])(N[6]C[6])(O)2{1|N<2>,1|N<3>,3|C<3>}	N[6](C[6a]C[6a]2)(S[6]N[6]OO)(C[6]N[6]C){2|H<1>,3|C<3>}	O(S[6]N[6]2O)	106.4120	0.709	2	106.4120	0.502	2	106.4120	0.502	2	106.4120	0.502	2	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:2:1:1:	4:3:1:	4:	N[6]-3:N[6]-2:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](N[6]C[6]H)(N[6]C[6])(O)2	N[6](S[6]N[6]OO)(C[6]C[6]C)(H)	O(S[6]N[6]2O)	S[6](N[6]C[6]H)(N[6]C[6])(O)2{1|C<3>,2|C<4>}	N[6](S[6]N[6]OO)(C[6]C[6]C)(H){2|C<3>}	O(S[6]N[6]2O)	107.9270	1.697	2	107.9270	2.880	2	107.9270	2.880	2	109.4180	2.489	8	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:2:1:1:	4:3:1:	4:	N[6]-3:O[6]-2:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](N[6]C[6]H)(O[6]C[6])(O)2	N[6](S[6]O[6]OO)(C[6]C[6]O)(H)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,1|O<1>}	N[6](S[6]O[6]OO)(C[6]C[6]O)(H){1|C<3>,1|H<1>}	O(S[6]N[6]O[6]O)	109.9150	1.313	6	109.9150	1.723	6	109.9150	1.723	6	109.4180	2.489	8	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:2:1:1:	4:3:4:	4:	N[6]-3:N[6]-2:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](N[6]C[6]C)(N[6]C[6])(O)2	N[6](S[6]N[6]OO)(C[6]C[6]C)(CH3)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6])(O)2{1|C<3>,2|C<4>}	N[6](S[6]N[6]OO)(C[6]C[6]C)(CH3){2|C<3>}	O(S[6]N[6]2O)	107.2480	0.326	4	107.2480	0.106	4	107.1535	0.120	6	107.1535	0.120	6	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:2:1:1:	4:3:4:	4:	N[6]-3:N[6]-2:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](N[6]C[6]C)(N[6]C[6])(O)2	N[6](S[6]N[6]OO)(C[6]C[6]H)(CC[5a]HH)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6])(O)2{1|C<3>,1|C<4>,1|H<1>}	N[6](S[6]N[6]OO)(C[6]C[6]H)(CC[5a]HH){2|C<3>}	O(S[6]N[6]2O)	106.9645	0.418	2	106.9645	0.175	2	107.1535	0.120	6	107.1535	0.120	6	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:2:1:1:	4:4:1:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	108.7655	0.986	2	108.7655	0.973	2	108.7655	0.973	2	108.7655	0.973	2	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	O(S[6]C[6]N[6]O)	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2{1|H<1>,1|N<2>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	109.0700	3.521	2	109.0637	9.358	4	109.0637	9.358	4	108.4104	7.098	14	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	C[6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	O(S[6]C[6]N[6]O)	S[6](C[6]C[6a]C[6])(N[6]C[6,6a]H)(O)2{1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	109.0575	3.959	2	109.0637	9.358	4	109.0637	9.358	4	108.4104	7.098	14	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	108.8120	3.138	2	108.4467	6.943	6	108.4467	6.943	6	108.4104	7.098	14	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	108.2640	2.856	4	108.4467	6.943	6	108.4467	6.943	6	108.4104	7.098	14	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](N[6]C[6,6a]H)(N[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H)	O(S[6]N[6]2O)	S[6](N[6]C[6,6a]H)(N[6]C[6]C)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H){1|C<4>,1|H<1>,3|C<3>}	O(S[6]N[6]2O)	109.7045	2.751	2	109.7045	7.570	2	107.7028	8.590	4	108.4104	7.098	14	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H)	O(S[6]N[6]2O)	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]N[6]OO)(H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(S[6]N[6]2O)	105.7010	1.474	2	105.7010	2.172	2	107.7028	8.590	4	108.4104	7.098	14	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:S[6]-4:C[6]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	N[6](C[6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[6](C[6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C){1|N<3>,2|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	108.3533	0.295	4	108.3533	0.087	4	108.1994	0.204	8	108.1756	0.221	10	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:3:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6a]-3:S[6]-4:C[6]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	N[6](C[6a]C[6a,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[6](C[6a]C[6a,6a]C[6a])(S[6]C[6,6a]OO)(C[6]C[6]C){1|N<2>,2|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	108.0455	0.571	4	108.0455	0.326	4	108.1994	0.204	8	108.1756	0.221	10	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:3:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6a]-3:S[6]-4:C[6]-3:	S[6]-4:	S[6](N[6]C[6a]C[6])(C[6]C[6]H)(O)2	N[6](C[6a]C[6a]2)(S[6]C[6]OO)(C[6]C[6]C)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6a]C[6])(C[6]C[6]H)(O)2{2|C<4>,3|C<3>}	N[6](C[6a]C[6a]2)(S[6]C[6]OO)(C[6]C[6]C){3|C<3>,4|H<1>}	O(S[6]C[6]N[6]O)	108.0805	0.730	2	108.0805	0.534	2	108.0805	0.534	2	108.1756	0.221	10	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.6964	0.498	12	107.6964	0.248	12	107.6964	0.248	12	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]C)(O)2	N[6](C[6,6]C[6,6]C[6])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[6](C[6,6]C[6,6]C[6])(S[6]C[6,6a]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	O(S[6]C[6,6a]N[6]O)	108.4880	0.049	2	108.4880	0.002	2	108.4880	0.002	2	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CCHH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CCHH){1|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	107.5400	1.014	4	107.5400	1.028	4	108.1182	3.091	6	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|O<1>,1|O<2>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3){1|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	109.2745	2.891	2	109.2745	8.360	2	108.1182	3.091	6	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	108.1785	0.643	2	108.0567	0.891	10	108.3047	1.601	14	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	108.6520	1.628	2	108.0567	0.891	10	108.3047	1.601	14	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	107.9055	0.231	2	108.0567	0.891	10	108.3047	1.601	14	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	107.7738	1.126	4	108.0567	0.891	10	108.3047	1.601	14	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	108.9248	1.884	4	108.9248	3.548	4	108.3047	1.601	14	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]H)(N[6]C[6]C)(O)2	N[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CCCH)	O(S[6]N[6]2O)	S[6](N[6]C[6,6a]H)(N[6]C[6]C)(O)2{1|O<1>,2|C<3>}	N[6](C[6]C[6,6a]O)(S[6]N[6]OO)(CCCH){1|H<1>,2|C<3>}	O(S[6]N[6]2O)	108.2405	1.010	2	108.2405	1.021	2	108.2405	1.021	2	108.0775	1.225	36	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	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]C)(H)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(H){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.4319	0.764	10	108.4319	0.584	10	108.4319	0.584	10	108.5021	0.856	12	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:1:	4:	N[6,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	S[6](N[6,6]C[3x6]C[6])(N[6]C[6]H)(O)2	N[6](S[6]N[6,6]OO)(C[6]N[6,6]O)(H)	O(S[6]N[6,6]N[6]O)	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>}	N[6](S[6]N[6,6]OO)(C[6]N[6,6]O)(H){3|C<4>}	O(S[6]N[6,6]N[6]O)	108.8530	1.966	2	108.8530	3.864	2	108.8530	3.864	2	108.5021	0.856	12	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	O(S[6]C[5a,6]N[6]O)	108.3963	0.306	14	108.2684	0.652	20	108.2684	0.652	20	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	O(S[6]C[5a,6]N[6]O)	107.9700	1.443	6	108.2684	0.652	20	108.2684	0.652	20	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CCCH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCCH){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.3135	1.029	2	108.3135	1.059	2	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CCHH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.2939	0.392	8	108.2939	0.153	8	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.8620	0.935	2	108.2195	0.318	66	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.3798	0.513	30	108.2195	0.318	66	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.0403	0.536	34	108.2195	0.318	66	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]H)(CC[6a]HH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{2|H<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]H)(CC[6a]HH){1|C<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.6410	1.635	2	108.6410	2.673	2	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]O[6]O)(CC[6a]HH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]O[6]O)(CC[6a]HH){2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.4760	1.235	2	108.4760	1.524	2	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]S[6]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]C)(CH3){2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.6555	0.796	4	107.6555	0.633	4	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]S[6]N)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)(CH3){2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.2910	1.814	4	108.2910	3.289	4	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]C)(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6]C)(O)2{4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|C<3>,1|N<2>,1|O<1>}	O(S[6]C[6,6a]N[6]O)	108.2475	0.221	4	108.2475	0.049	4	108.2226	0.448	92	108.2308	0.479	112	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){2|Br<1>,1|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	110.3925	1.617	2	110.3925	2.615	2	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){2|Br<1>,1|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	110.1765	2.774	2	110.1765	7.695	2	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){2|Cl<1>,1|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	110.4040	2.056	2	110.4040	4.228	2	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]Cl2)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){2|Cl<1>,1|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	110.7705	3.951	2	110.7705	15.607	2	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]ClH)(O)2{1|N<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){1|Cl<1>,2|H<1>,3|C<3>}	O(S[6]C[6]N[6]O)	110.0718	1.874	12	110.0718	3.513	12	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){3|C<3>,3|H<1>}	O(S[6]C[6]N[6]O)	109.2378	2.178	4	109.3093	4.192	8	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){3|C<3>,3|H<1>}	O(S[6]C[6]N[6]O)	109.3808	2.242	4	109.3093	4.192	8	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){3|C<3>,3|H<1>}	O(S[6]C[6]N[6]O)	109.1422	1.725	16	109.0879	3.016	20	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){3|C<3>,3|H<1>}	O(S[6]C[6]N[6]O)	108.8708	2.034	4	109.0879	3.016	20	109.5954	3.617	48	109.5954	3.617	48	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP2	S[6]	N[6]	O	4:3:1:1:	3:4:4:	4:	C[5,6]-4:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CCHH)	O(S[6]C[5,6]N[6]O)	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CCHH){1|H<1>,2|C<4>,3|C<3>}	O(S[6]C[5,6]N[6]O)	107.3515	0.221	2	107.3515	0.049	2	107.3515	0.049	2	107.3515	0.049	2	108.5437	2.085	260	108.5656	2.179	272
961	856	863	0:SP3_SP2_SP3	S[6,6]	N[3x6]	O	3:3:1:1:	4:4:4:	4:	N[3x6]-3:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	S[6,6]-4:	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)	O(S[6,6]N[3x6]2O)	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	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>}	O(S[6,6]N[3x6]2O)	107.6635	0.800	4	107.6936	0.661	12	107.6936	0.661	12	107.6936	0.661	12	107.6676	0.565	14	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6,6]	N[3x6]	O	3:3:1:1:	4:4:4:	4:	N[3x6]-3:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	S[6,6]-4:	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)	O(S[6,6]N[3x6]2O)	S[6,6](N[3x6]C[6,6]2)2(O)2{1|N<3>,1|P<4>,8|H<1>}	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>}	O(S[6,6]N[3x6]2O)	107.7086	0.874	8	107.6936	0.661	12	107.6936	0.661	12	107.6936	0.661	12	107.6676	0.565	14	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6,6]	N[3x6]	O	4:3:1:1:	4:4:4:	4:	N[3x6]-4:N[3x6]-3:O-1:O-1:	C[6,6]-4:C[6,6]-4:S[6,6]-4:	S[6,6]-4:	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)	O(S[6,6]N[3x6]2O)	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>}	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>}	O(S[6,6]N[3x6]2O)	107.5115	0.152	2	107.5115	0.023	2	107.5115	0.023	2	107.5115	0.023	2	107.6676	0.565	14	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:2:1:1:	4:4:4:	4:	N[6,6]-3:N[6]-2:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]N[6]O)	S[6](N[6,6]C[6,6]C[6])(N[6]C[6])(O)2{4|C<4>,4|H<1>}	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>}	O(S[6]N[6,6]N[6]O)	108.4360	1.012	4	108.4360	1.025	4	108.4360	1.025	4	108.9862	1.951	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:2:1:1:	4:4:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]O[6]O)	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>}	N[6,6](C[6,6]C[6,6a]2H)(C[6]O[6]HH)(S[6]O[6]OO){4|C<3>}	O(S[6]N[6,6]O[6]O)	109.3220	1.602	2	109.3220	2.567	2	109.5365	2.721	4	108.9862	1.951	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:2:1:1:	4:4:4:	4:	N[6,6]-3:O[6]-2:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]O[6]O)	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>}	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>}	O(S[6]N[6,6]O[6]O)	109.7510	2.326	2	109.7510	5.412	2	109.5365	2.721	4	108.9862	1.951	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	S[6]-4:C[6,6]-3:C[6]-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6,6]O)	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>}	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>}	O(S[6]C[6,6a]N[6,6]O)	110.6880	4.443	2	110.6880	19.744	2	110.6880	19.744	2	110.6880	19.744	2	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:3:1:1:	4:4:3:	4:	C[6,6a]-3:N[6,6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:C[6]-3:	S[6]-4:	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])	O(S[6]C[6,6a]N[6,6]O)	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>}	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>}	O(S[6]C[6,6a]N[6,6]O)	109.7295	3.699	2	109.7295	13.682	2	109.7295	13.682	2	109.7295	13.682	2	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:N[6]-3:O-1:O-1:	C[3x6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]N[6]O)	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>}	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>}	O(S[6]N[6,6]N[6]O)	111.3865	3.225	2	111.3865	10.401	2	111.3865	10.401	2	110.3812	6.460	4	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:3:1:1:	4:4:4:	4:	N[6,6]-3:N[6]-3:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]N[6]O)	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>}	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>}	O(S[6]N[6,6]N[6]O)	109.3760	2.222	2	109.3760	4.936	2	109.3760	4.936	2	110.3812	6.460	4	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:4:1:1:	4:4:4:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]C[6]O)	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>}	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>}	O(S[6]N[6,6]C[6]O)	108.2440	1.129	2	108.2440	1.274	2	107.2039	1.182	8	107.2039	1.182	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:4:1:1:	4:4:4:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]C[6]O)	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	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>}	O(S[6]N[6,6]C[6]O)	106.6045	1.655	2	106.8105	1.044	4	107.2039	1.182	8	107.2039	1.182	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:4:1:1:	4:4:4:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]C[6]O)	S[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(O)2{2|N<3>,6|H<1>}	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>}	O(S[6]N[6,6]C[6]O)	107.0165	0.470	2	106.8105	1.044	4	107.2039	1.182	8	107.2039	1.182	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6,6]	O	3:4:1:1:	4:4:4:	4:	N[6,6]-3:C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6,6]C[6]O)	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>}	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>}	O(S[6]N[6,6]C[6]O)	106.9505	0.978	2	106.9505	0.956	2	107.2039	1.182	8	107.2039	1.182	8	108.8284	4.967	24	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<2>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	O(S[6]N[6]O[6]O)	109.2875	0.586	2	109.3614	0.419	14	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	O(S[6]N[6]O[6]O)	109.6248	0.969	4	109.3614	0.419	14	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)(H){2|C<3>}	O(S[6]N[6]O[6]O)	109.2482	0.521	8	109.3614	0.419	14	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[5a]H)(S[6]O[6]OO)(H){4|C<3>}	O(S[6]N[6]O[6]O)	109.1055	1.811	2	109.1055	3.279	2	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|C<4>,3|C<3>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	O(S[6]N[6]O[6]O)	109.2520	0.205	2	109.9317	3.056	4	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{4|C<3>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)(H){4|C<3>}	O(S[6]N[6]O[6]O)	110.6115	2.698	2	109.9317	3.056	4	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:1:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[6a]H)(S[6]O[6]OO)(H){4|C<3>}	O(S[6]N[6]O[6]O)	109.4297	1.196	4	109.4297	1.430	4	109.4465	1.020	24	109.4465	1.020	24	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6,6a]C[5]H)(S[6]O[6]OO)(CH3){1|F<1>,4|C<3>}	O(S[6]N[6]O[6]O)	109.6500	0.457	2	109.6500	0.209	2	109.8381	2.727	8	109.8381	2.727	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH){2|C<3>}	O(S[6]N[6]O[6]O)	109.3533	1.858	4	109.3533	3.454	4	109.8381	2.727	8	109.8381	2.727	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	2:3:1:1:	4:4:4:	4:	O[6]-2:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](O[6]C[6,6a])(N[6]C[6]C)(O)2{1|H<1>,1|O<2>,2|C<3>}	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CC[3]HH){2|C<3>}	O(S[6]N[6]O[6]O)	110.9960	2.196	2	110.9960	4.824	2	109.8381	2.727	8	109.8381	2.727	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:2:1:1:	3:4:4:	4:	N[6]-3:N[6]-2:O-1:O-1:	C[6a]-3:C[6]-4:S[6]-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6a]C[6])(N[6]C[6])(O)2{1|C<4>,2|N<3>,3|C<3>}	N[6](C[6a]C[6a]2)(C[6]N[6]CC)(S[6]N[6]OO){3|C<3>,3|H<1>}	O(S[6]N[6]2O)	106.8660	1.109	2	106.8660	1.229	2	106.8660	1.229	2	106.8660	1.229	2	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:2:1:1:	4:4:1:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<4>,4|H<1>}	N[6](C[6]C[5,6,6]HH)(S[6]O[6]OO)(H){3|C<4>}	O(S[6]N[6]O[6]O)	108.7600	1.510	2	108.7600	2.281	2	109.0655	1.413	10	109.0655	1.413	10	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:2:1:1:	4:4:1:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H){1|C<4>,2|H<1>}	O(S[6]N[6]O[6]O)	108.5215	1.013	2	108.7092	0.283	6	109.0655	1.413	10	109.0655	1.413	10	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:2:1:1:	4:4:1:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{2|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(S[6]O[6]OO)(H){1|C<4>,1|H<1>,1|O<2>}	O(S[6]N[6]O[6]O)	108.8030	0.306	4	108.7092	0.283	6	109.0655	1.413	10	109.0655	1.413	10	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:2:1:1:	4:4:1:	4:	N[6]-3:O[6]-2:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]O[6]O)	S[6](N[6]C[6]H)(O[6]C[6])(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]O[6]OO)(H){1|C<4>,2|C<3>,2|H<1>}	O(S[6]N[6]O[6]O)	110.4400	2.072	2	110.4400	4.292	2	109.0655	1.413	10	109.0655	1.413	10	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:1:	4:	N[6]-3:C[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:H-1:	S[6]-4:	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]H)(C[6]C[6]C)(O)2{1|O<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(H){1|H<1>,4|C<3>}	O(S[6]C[6]N[6]O)	107.9820	1.913	2	107.9820	3.661	2	107.9820	3.661	2	107.9820	3.661	2	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6]C[5,6]C[6,6])(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(CH3)	O(S[6]C[6,6]N[6]O)	S[6](C[6,6]C[5,6]C[6,6])(N[6]C[6,6a]C)(O)2{1|O<2>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6]OO)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(S[6]C[6,6]N[6]O)	108.9755	1.324	2	108.9755	1.754	2	108.9755	1.754	2	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.6142	0.368	8	107.5948	0.318	10	107.6797	0.533	14	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|N<2>,1|N<3>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	107.5170	1.377	2	107.5948	0.318	10	107.6797	0.533	14	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,1|N<3>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|H<1>,2|C<3>,2|N<2>}	O(S[6]C[6,6a]N[6]O)	108.1740	1.776	2	107.8920	1.274	4	107.6797	0.533	14	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[5a,6]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6]C)(O)2{1|H<1>,1|N<3>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){2|N<2>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	107.6100	0.591	2	107.8920	1.274	4	107.6797	0.533	14	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|O<1>,1|O<2>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6,6a]OO)(CH3){1|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	108.6205	2.650	2	108.6205	7.020	2	109.1280	3.792	4	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	3:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6,6a]N[6a])(S[6]C[6,6a]OO)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(O)2{1|H<1>,2|C<3>,2|N<2>}	N[6](C[6,6a]C[6,6a]N[6a])(S[6]C[6,6a]OO)(CH3){4|C<3>}	O(S[6]C[6,6a]N[6]O)	109.6355	1.824	2	109.6355	3.326	2	109.1280	3.792	4	108.0989	1.489	20	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:H-1:	S[6]-4:	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]C)(H)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(H){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.8556	0.378	14	107.8556	0.143	14	107.8556	0.143	14	107.8556	0.143	14	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:3:	4:	C[6,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C[6]-3:	S[6]-4:	S[6](C[6,6]C[6,6]C[6])(N[6]C[6]2)(O)2	N[6](S[6]C[6,6]OO)(C[6]C[6]2)2	O(S[6]C[6,6]N[6]O)	S[6](C[6,6]C[6,6]C[6])(N[6]C[6]2)(O)2{1|C<3>,5|C<2>}	N[6](S[6]C[6,6]OO)(C[6]C[6]2)2{1|C<3>,5|C<2>}	O(S[6]C[6,6]N[6]O)	107.3645	1.715	2	107.3645	2.940	2	107.3645	2.940	2	107.5950	1.011	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:3:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[3]C[6])(C[6a]C[6a]2)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[3]C[6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	O(S[6]C[6,6a]N[6]O)	107.7080	1.349	2	107.7080	1.820	2	107.6500	0.920	4	107.5950	1.011	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:3:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C[6a]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	N[6](S[6]C[6,6a]OO)(C[6]C[6a]C[6])(C[6a]C[6a]2)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|H<1>,6|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6a]C[6])(C[6a]C[6a]2){3|H<1>,6|C<3>}	O(S[6]C[6,6a]N[6]O)	107.5920	0.963	2	107.5920	0.928	2	107.6500	0.920	4	107.5950	1.011	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:3:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6a]-3:C[6]-3:	S[6]-4:	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2	N[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]C)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(O)2{1|C<4>,1|H<1>,5|C<3>}	N[6](S[6]C[6,6a]OO)(C[6a]C[6a]2)(C[6]C[6]C){3|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	107.7155	1.108	2	107.7155	1.228	2	107.7155	1.228	2	107.5950	1.011	8	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3)	O(S[6]C[5a,6]N[6]O)	S[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	N[6](S[6]C[5a,6]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	O(S[6]C[5a,6]N[6]O)	108.6040	0.469	6	108.6040	0.220	6	108.6040	0.220	6	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CCHH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.1300	0.655	2	107.9792	0.290	24	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CCHH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.9655	0.543	22	107.9792	0.290	24	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CC[6a]HH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CC[6a]HH){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.9840	0.476	10	107.9840	0.227	10	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.4214	0.315	24	108.1402	0.346	91	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,4|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CH3){1|O<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.0394	0.631	67	108.1402	0.346	91	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]H)(CC[6a]HH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{2|H<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]H)(CC[6a]HH){1|C<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.8395	1.317	2	108.8395	1.735	2	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]S[6]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|S<2>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]C)(CH3){2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.6018	1.397	6	107.6018	1.952	6	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]S[6]N)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]S[6]N)(CH3){2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.4650	2.922	2	108.4650	8.537	2	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:3:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-3:C-4:	S[6]-4:	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]Se[6]C)(CH3)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{1|Se<2>,1|H<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]Se[6]C)(CH3){2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.0265	0.435	2	107.0265	0.189	2	108.0757	0.484	137	108.0979	0.482	143	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	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>}	O(S[6]C[6,6a]N[6]O)	107.5065	4.016	2	107.5065	16.126	2	107.5065	16.126	2	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	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>}	O(S[6]C[6,6a]N[6]O)	108.3420	0.240	2	108.2560	0.221	4	107.9791	0.463	8	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)(H){2|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	108.1700	0.758	2	108.2560	0.221	4	107.9791	0.463	8	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](C[6]C[6a]N[6]H)(S[6]C[6,6a]OO)(H){1|H<1>,4|C<3>}	O(S[6]C[6,6a]N[6]O)	107.7022	0.809	4	107.7022	0.655	4	107.9791	0.463	8	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]2H)(H){2|C<3>,2|C<4>,3|H<1>}	O(S[6]C[6,6a]N[6]O)	108.1028	0.323	4	108.1028	0.104	4	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(H){1|H<1>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	108.2470	0.511	2	108.2470	0.261	2	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.9610	0.085	2	107.9131	0.264	28	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|H<1>,1|N<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.0982	0.666	4	107.9131	0.264	28	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|N<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.9141	0.526	20	107.9131	0.264	28	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(O)2{3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(H){1|O<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.4850	0.089	2	107.9131	0.264	28	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(H){1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.7752	1.322	4	107.7752	1.749	4	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.5810	0.660	2	108.1315	0.419	26	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.0940	0.646	24	108.1315	0.419	26	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,1|N<2>}	O(S[6]C[6,6a]N[6]O)	108.2662	0.294	4	108.2662	0.087	4	108.0302	0.372	68	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[5,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[5,6]N[6]O)	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>}	N[6](S[6]N[5,6]OO)(C[6]C[6]CH)(H){2|C<4>,2|H<1>}	O(S[6]N[5,6]N[6]O)	107.2725	1.395	2	107.2725	1.946	2	107.2725	1.946	2	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[6,6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6,6]N[6]O)	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>}	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>}	O(S[6]N[6,6]N[6]O)	107.9630	1.646	2	107.9630	2.710	2	107.9630	2.710	2	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2{1|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6,6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	O(S[6]N[6]2O)	107.8422	0.868	6	107.8422	0.754	6	107.8739	1.536	14	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6,6a]H)(N[6]C[6]H)(O)2{1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]C[6a]H)(S[6]N[6]OO)(H){1|H<1>,4|C<3>}	O(S[6]N[6]2O)	109.8795	0.665	2	109.8795	0.443	2	107.8739	1.536	14	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H){1|H<1>,3|C<4>}	O(S[6]N[6]2O)	106.7805	0.856	2	107.2318	1.500	4	107.8739	1.536	14	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]CH)(S[6]N[6]OO)(H){2|C<4>,2|H<1>}	O(S[6]N[6]2O)	107.6830	1.718	2	107.2318	1.500	4	107.8739	1.536	14	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:1:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:H-1:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,4|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(H){1|C<3>,2|C<4>}	O(S[6]N[6]2O)	107.2475	0.875	2	107.2475	0.765	2	107.8739	1.536	14	107.9751	0.744	96	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:2:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:S[6]-4:O-2:	S[6]-4:	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2	N[6](S[6]C[6,6a]OO)2(OC)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2{1|H<1>,2|O<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)2(OC){3|C<3>}	O(S[6]C[6,6a]N[6]O)	105.3855	0.367	4	105.3855	0.134	4	105.9786	0.319	12	105.9786	0.319	12	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:2:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:S[6]-4:O-2:	S[6]-4:	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2	N[6](S[6]C[6,6a]OO)2(OH)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]S[6]O)(O)2{1|H<1>,2|O<1>,3|C<3>}	N[6](S[6]C[6,6a]OO)2(OH){3|C<3>}	O(S[6]C[6,6a]N[6]O)	106.2751	0.377	8	106.2751	0.143	8	105.9786	0.319	12	105.9786	0.319	12	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[5a,6]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[5a,6]N[6]O)	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>}	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>}	O(S[6]C[5a,6]N[6]O)	108.8820	1.056	2	108.8820	1.116	2	108.8820	1.116	2	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]CH)(CH3){1|O<2>,3|C<3>}	O(S[6]C[6,6a]N[6]O)	109.0630	0.331	2	109.0630	0.110	2	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CCHH){1|N<2>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.4195	1.154	4	108.4195	1.331	4	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CC[6a]HH){3|C<3>}	O(S[6]C[6,6a]N[6]O)	108.1190	0.814	8	108.1190	0.663	8	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O)2{3|C<3>,3|H<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)(CH3){1|O<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.2025	0.388	2	108.2025	0.151	2	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|H<1>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.5045	0.729	4	108.2075	1.320	6	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]CH)(CH3){1|S<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	107.6135	1.986	2	108.2075	1.320	6	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	C[6,6a]-3:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6a]N[6]O)	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>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)(CC[6a]HH){1|C<4>,2|C<3>}	O(S[6]C[6,6a]N[6]O)	108.7120	0.670	2	108.7120	0.449	2	108.3263	0.775	24	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6,6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6,6]C)(N[6]C[6]H)(O)2{1|C<3>,2|C<4>,2|H<1>}	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>}	O(S[6]N[6]2O)	108.6310	1.985	6	108.6310	3.940	6	108.6310	3.940	6	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<4>,3|H<1>}	O(S[6]N[6]2O)	109.7960	2.568	2	108.4352	3.732	6	108.5712	2.526	14	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){2|C<4>,2|H<1>}	O(S[6]N[6]2O)	107.8930	1.615	2	108.4352	3.732	6	108.5712	2.526	14	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)(N[6]C[6]H)(O)2{1|C<3>,4|H<1>}	N[6](C[6]C[6]HH)(S[6]N[6]OO)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	O(S[6]N[6]2O)	107.6165	1.955	2	108.4352	3.732	6	108.5712	2.526	14	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6]C)2(O)2	N[6](C[6]C[6]CH)(S[6]N[6]OO)(CH3)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)2(O)2{1|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6]CH)(S[6]N[6]OO)(CH3){2|C<4>,2|H<1>}	O(S[6]N[6]2O)	108.4875	1.170	2	108.4875	1.370	2	108.5712	2.526	14	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)2(O)2{1|C<3>,2|C<4>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	O(S[6]N[6]2O)	108.9725	1.818	2	108.7352	2.505	6	108.5712	2.526	14	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:3:1:1:	4:4:4:	4:	N[6]-3:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]N[6]2O)	S[6](N[6]C[6]C)2(O)2{1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(S[6]N[6]OO)(CH3){2|C<3>,2|C<4>,2|H<1>}	O(S[6]N[6]2O)	108.6165	1.737	4	108.7352	2.505	6	108.5712	2.526	14	108.4647	1.614	46	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){3|C<3>,3|H<1>}	O(S[6]C[6]N[6]O)	109.6950	2.611	2	109.6950	6.815	2	109.1955	3.498	6	109.1955	3.498	6	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	3:4:1:1:	3:4:4:	4:	N[6]-3:C[6]-4:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3)	O(S[6]C[6]N[6]O)	S[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O)2{1|N<2>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CH3){3|C<3>,3|H<1>}	O(S[6]C[6]N[6]O)	108.9458	1.819	4	108.9458	3.309	4	109.1955	3.498	6	109.1955	3.498	6	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	4:3:1:1:	3:4:4:	4:	C[5,6]-4:N[6]-3:O-1:O-1:	C[6,6a]-3:S[6]-4:C-4:	S[6]-4:	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CC[6a]HH)	O(S[6]C[5,6]N[6]O)	S[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]C)(O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(S[6]C[5,6]OO)(CC[6a]HH){1|H<1>,2|C<4>,3|C<3>}	O(S[6]C[5,6]N[6]O)	106.5775	0.194	2	106.5775	0.038	2	106.5775	0.038	2	106.5775	0.038	2	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	4:3:1:1:	4:4:1:	4:	C[6]-4:N[6]-3:O-1:O-1:	C[5,6]-4:S[6]-4:H-1:	S[6]-4:	S[6](C[6]C[5,6]HH)(N[6]C[5,6]H)(O)2	N[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(H)	O(S[6]C[6]N[6]O)	S[6](C[6]C[5,6]HH)(N[6]C[5,6]H)(O)2{1|H<1>,1|O<2>,3|C<4>}	N[6](C[5,6]C[5,6]C[5]H)(S[6]C[6]OO)(H){1|C<4>,1|N<3>,2|O<2>,4|H<1>}	O(S[6]C[6]N[6]O)	108.0915	1.248	2	108.0915	1.558	2	108.0915	1.558	2	108.0915	1.558	2	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	4:3:1:1:	4:4:4:	4:	C[6,6]-4:N[6]-3:O-1:O-1:	S[6]-4:C[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6,6]N[6]O)	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>}	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>}	O(S[6]C[6,6]N[6]O)	107.7433	0.504	4	107.7433	0.254	4	107.7433	0.254	4	107.6350	0.593	6	108.1634	1.227	401	108.1840	1.430	439
961	856	863	0:SP3_SP2_SP3	S[6]	N[6]	O	4:3:1:1:	4:4:4:	4:	C[6]-4:N[6]-3:O-1:O-1:	C[6]-4:S[6]-4:C-4:	S[6]-4:	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)	O(S[6]C[6]N[6]O)	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2{1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)(S[6]C[6]OO)(CCHH){1|C<4>,1|S<4>,3|H<1>}	O(S[6]C[6]N[6]O)	107.4185	1.436	2	107.4185	2.062	2	107.4185	2.062	2	107.6350	0.593	6	108.1634	1.227	401	108.1840	1.430	439