542	474	952	0:SP2_SP3_SP3	N[5]	C[3x5,6]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[3x5,6]-4:C[5]-4:S-4:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S)	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5]C[3x5,6]C)(C[5,6]C[5,5,6]H)(N[5]C[5]S){2|C<4>,6|H<1>}	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	124.2010	0.000	1	124.2010	0.000	1	124.2010	0.000	1	124.2010	0.000	1	124.2010	0.000	1	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[3x5]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[3x5]-4:C[5,6a]-3:S-4:	C[5,5]-4:N[5,5]-3:N[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2{6|C<3>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	124.9190	0.000	1	124.9190	0.000	1	124.9190	0.000	1	124.9190	0.000	1	124.3615	14.442	4	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[3x5]	S	4:3:4:	4:4:3:2:	3:3:1:1:	C[3x5]-4:C[5,6a]-3:S-4:	C[3x5]-4:C[5,6]-4:N[5]-3:O[5]-2:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(O[5]C[5])	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,4|C<4>}	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(O[5]C[5]){1|C<4>,4|C<3>,7|H<1>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	120.3960	0.000	1	121.5920	2.861	2	121.5920	2.861	2	121.5920	2.861	2	124.3615	14.442	4	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[3x5]	S	4:3:4:	4:4:3:2:	3:3:1:1:	C[3x5]-4:C[5,6a]-3:S-4:	C[3x5]-4:C[5,6]-4:N[5]-3:O[5]-2:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(O[5]C[5])	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<4>,4|C<3>}	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(O[5]C[5]){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	122.7880	0.000	1	121.5920	2.861	2	121.5920	2.861	2	121.5920	2.861	2	124.3615	14.442	4	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[3x5]	S	4:3:4:	4:4:3:3:	3:3:1:1:	C[3x5]-4:C[5,6a]-3:S-4:	C[3x5]-4:C[5,6]-4:N[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(N[5]C[5]C)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>,4|C<4>}	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(N[5]C[5]C){1|C<4>,4|C<3>,7|H<1>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	129.3430	0.000	1	129.3430	0.000	1	129.3430	0.000	1	129.3430	0.000	1	124.3615	14.442	4	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5,6]	S	4:3:4:	4:3:3:4:	3:3:1:1:	C[5,5,6]-4:C[5,6a]-3:S-4:	C[5,5,6]-4:C[5,6a]-3:N[5]-3:C[6]-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5,6](C[5,5,6]C[5,6a]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]S)(C[6]N[6]HH)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6a]C[6]O[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]S)(C[6]N[6]HH){2|C<4>,3|H<1>,4|C<3>}	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	123.7580	0.000	1	123.7580	0.000	1	123.7580	0.000	1	123.7580	0.000	1	120.9520	15.747	2	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,5,6]-4:C[5,6a]-3:S-4:	C[5,5,6,6]-4:C[5,5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,6a]C[6])(C[5,5,6]C[5,6]O[5,5]C)(N[5]C[5,6a]S)(H)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[5,5,6](C[5,5,6,6]C[5,5,3x6]C[5,6a]C[6])(C[5,5,6]C[5,6]O[5,5]C)(N[5]C[5,6a]S)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	118.1460	0.000	1	118.1460	0.000	1	118.1460	0.000	1	118.1460	0.000	1	120.9520	15.747	2	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	3:3:3:3:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,6a]-3:C[5]-3:N[5]-3:C[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[5]N[5]O)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)(N[5]C[5,6a]S)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	121.1470	0.000	1	121.1470	0.000	1	121.1470	0.000	1	121.1470	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-3:N[5]-3:C[5]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]HH)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]HH)(H){2|H<1>,3|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	3:4:3:3:	3:3:1:1:	C[5,5a]-3:C[5,5]-4:S-4:	C[5,6a]-3:C[5]-4:N[5]-3:C[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]C[6a]H)(N[5]C[5,5a]S)(C[5]N[5]O)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5a]C[6a]H)(N[5]C[5,5a]S)(C[5]N[5]O){1|O<2>,2|H<1>,5|C<3>}	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	122.5250	0.000	1	122.5250	0.000	1	122.5250	0.000	1	122.5250	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,5a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,5a]C[5]H)(N[5]C[5,5a]S)(O[5]C[5])(H)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,5a]C[5]H)(N[5]C[5,5a]S)(O[5]C[5])(H){1|C<3>,1|N<3>,4|H<1>}	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	115.4910	0.000	1	115.4910	0.000	1	115.4910	0.000	1	119.5442	8.915	5	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[3x5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]O[5]H)(SC[6a]OO)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]O[5]H)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]S)(O[5]C[5])(H){1|O<2>,3|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	117.2600	0.000	1	117.2600	0.000	1	117.2600	0.000	1	119.5442	8.915	5	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H){2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	121.9740	0.153	2	121.6567	0.314	3	121.6567	0.314	3	119.5442	8.915	5	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	121.0220	0.000	1	121.6567	0.314	3	121.6567	0.314	3	119.5442	8.915	5	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:4:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H){2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	121.4280	0.000	1	121.4085	0.170	4	121.4085	0.170	4	121.4085	0.170	4	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:4:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	121.4020	0.505	3	121.4085	0.170	4	121.4085	0.170	4	121.4085	0.170	4	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:3:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:C-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH){2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	123.7100	0.000	1	123.7100	0.000	1	123.7100	0.000	1	123.7100	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]C[5]CC)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	115.3910	0.573	2	115.3910	0.328	2	115.3910	0.328	2	115.3910	0.328	2	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]2H)(C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]2H)(C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H){4|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	113.3870	0.000	1	113.3870	0.000	1	113.3870	0.000	1	113.3870	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:4:3:3:	3:3:1:1:	C[5]-3:C[5,5]-4:S-4:	C[5]-4:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO)	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]O)(N[5]C[5]S){1|O<1>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.6850	0.000	1	122.6850	0.000	1	122.6850	0.000	1	122.6850	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	3:3:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5]HH)(N[5]C[5]S){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	3:4:3:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]S){1|C<4>,1|H<1>,4|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.4000	0.000	1	120.4000	0.000	1	120.4000	0.000	1	120.4000	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:2:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[5,5](C[5]C[5,6a]BrH)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]BrH)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,2|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	127.0200	1.344	4	127.0200	1.806	4	126.5907	1.565	8	126.5907	1.565	8	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:2:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[5,5](C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]CH)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,2|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	126.1520	0.000	1	126.1520	0.000	1	126.5907	1.565	8	126.5907	1.565	8	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:2:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[5,5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,4|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	127.7210	0.000	1	127.7210	0.000	1	126.5907	1.565	8	126.5907	1.565	8	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:2:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[5,5](C[5]C[5,6a]HN)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|N<2>,2|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]HN)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,2|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	124.9230	0.000	1	124.9230	0.000	1	126.5907	1.565	8	126.5907	1.565	8	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:2:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[5,5](C[5]C[5,6a]HO)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]HO)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,2|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	125.8500	0.000	1	125.8500	0.000	1	126.5907	1.565	8	126.5907	1.565	8	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,5]-4:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]S)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>,5|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	116.5500	0.000	1	116.5500	0.000	1	116.5500	0.000	1	119.4813	8.060	3	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO){2|C<3>,3|C<4>}	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,2|C<4>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.6760	0.000	1	119.6760	0.000	1	120.9470	3.231	2	119.4813	8.060	3	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]S)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.2180	0.000	1	122.2180	0.000	1	120.9470	3.231	2	119.4813	8.060	3	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:2:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,5]-4:N[5]-3:C[6a]-3:O[5]-2:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[6a]C[6a]2)(O[5]C[5])	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	120.6330	0.000	1	120.6330	0.000	1	120.6330	0.000	1	120.6330	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,5]-4:C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S){5|C<3>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	123.3620	0.000	1	123.3620	0.000	1	123.3620	0.000	1	123.3620	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,6]-4:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,6]C[5,6]C[6a]O[6])(C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	C[5,5](C[5,6]C[5,6]C[6a]O[6])(C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(H){1|C<4>,6|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	117.4360	0.000	1	117.4360	0.000	1	117.4360	0.000	1	117.2490	0.070	2	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(SC[6a]OO){2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[5,6a]HH)(N[5]C[5]S)(H){1|N<3>,2|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.0620	0.000	1	117.0620	0.000	1	117.0620	0.000	1	117.2490	0.070	2	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:4:3:2:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,5]-4:C[5,6]-4:N[5]-3:O-2:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(OH)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(OH){1|C<4>,3|H<1>,4|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	124.3410	0.000	1	124.3410	0.000	1	124.3410	0.000	1	124.3410	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:4:2:	3:4:3:3:	3:3:1:1:	C[5,5]-4:S-4:N[5]-2:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]N[5]S)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5]){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]O)(N[5]N[5]S){1|C<4>,1|H<1>,3|C<3>}	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	123.3320	0.000	1	123.3320	0.000	1	123.3320	0.000	1	123.3320	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:4:3:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HN)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HN)(N[5]C[5]S){3|C<3>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	126.2607	0.784	3	126.2607	0.614	3	126.2607	0.614	3	126.2607	0.614	3	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	123.5240	0.000	1	123.5240	0.000	1	123.5580	0.002	2	123.5580	0.002	2	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	123.5920	0.000	1	123.5920	0.000	1	123.5580	0.002	2	123.5580	0.002	2	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5]C[5]HH)2(C[5]C[5]HO)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]HO)(N[5]C[5]S){8|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	127.2110	0.000	1	127.2110	0.000	1	127.2110	0.000	1	127.2110	0.000	1	122.1551	15.184	42	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6,6]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5,6,6]-4:C[5]-4:S-4:	C[5,6,6]-4:C[6,6a]-3:C[6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]S)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO){2|C<3>,2|H<1>,5|C<4>}	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]S){2|C<3>,3|C<4>,7|H<1>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	128.9830	0.000	1	128.9830	0.000	1	128.9830	0.000	1	128.9830	0.000	1	128.9830	0.000	1	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H){1|N<2>,2|H<1>,3|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	121.9220	0.000	1	121.9220	0.000	1	121.9220	0.000	1	121.9220	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	118.9130	0.000	1	118.9130	0.000	1	118.9130	0.000	1	118.9130	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	118.4610	0.000	1	118.4610	0.000	1	118.4610	0.000	1	118.4610	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:4:3:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-4:N-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]N)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]N)(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH){1|C<4>,2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	124.3610	0.000	1	124.3610	0.000	1	124.3610	0.000	1	124.3610	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	3:4:3:2:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[6,6a]-3:C[5,6]-4:N[5]-3:S-2:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]S)(SC)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]S)(SC){2|Cl<1>,1|O<1>,2|H<1>,3|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	127.3350	0.000	1	127.3350	0.000	1	127.3350	0.000	1	127.3350	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:2:1:	3:3:1:1:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]S)(O[6]C[6,6a])(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]S)(O[6]C[6,6a])(H){1|C<4>,2|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	121.1670	0.000	1	121.1670	0.000	1	121.1670	0.000	1	121.1670	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]H)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]H)(N[5]C[5]S)(H){1|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.0790	0.000	1	120.0790	0.000	1	120.0790	0.000	1	121.8345	6.164	2	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[4,6]O[5]H)(C[6]C[6]H)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5,6](C[5,6]C[4,6]O[5]H)(C[6]C[6]H)(N[5]C[5]S)(H){1|O<1>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.5900	0.000	1	123.5900	0.000	1	123.5900	0.000	1	121.8345	6.164	2	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,6]-4:N[5]-3:C[6a]-3:C[6]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,3|H<1>,5|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(C[6]C[6]H){5|C<3>,5|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	121.8635	1.186	2	121.8635	1.406	2	121.8635	1.406	2	122.9405	2.029	4	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5,5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,6]C[5,5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.1630	0.000	1	124.1630	0.000	1	124.0175	0.042	2	122.9405	2.029	4	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|O<1>,4|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.8720	0.000	1	123.8720	0.000	1	124.0175	0.042	2	122.9405	2.029	4	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:4:	3:4:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<3>,1|N<3>,3|H<1>}	S(N[5]C[5,6]C[5])(CH3)(O)2	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.7865	0.023	2	123.6697	0.221	6	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.4390	0.000	1	123.6697	0.221	6	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>,4|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.4200	0.809	2	123.6697	0.221	6	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){3|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|Cl<1>,1|O<1>,2|C<4>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.1660	0.000	1	123.6697	0.221	6	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[5,6]C[6]O[5]H)(C[6]N[6]HH)(N[5]C[5]S)(H){1|O<1>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.7140	0.000	1	123.7140	0.000	1	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO)	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|N<2>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.3400	0.000	1	120.3400	0.000	1	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO)	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]S[5]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|S<1>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.8840	0.000	1	123.8840	0.000	1	123.3284	1.399	9	123.3284	1.399	9	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:4:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(N[5]C[5]S)(H){1|O<1>,2|H<1>,4|C<3>}	S(N[5]C[5,6]C[5])(CH3)(O)2	122.2580	0.000	1	122.2580	0.000	1	122.2580	0.000	1	123.7065	4.196	2	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:4:1:1:	C[5,6]-4:P[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]P[5]S)(H)	S(N[5]C[5,6]P[5])(CF3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO){1|S<4>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]P[5]S)(H){1|C<4>,1|N<3>,1|S<4>,4|H<1>}	S(N[5]C[5,6]P[5])(CF3)(O)2	125.1550	0.000	1	125.1550	0.000	1	125.1550	0.000	1	123.7065	4.196	2	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:3:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:C-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(CCH)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(CCH){1|C<3>,1|O<1>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.2160	0.000	1	124.2160	0.000	1	124.2160	0.000	1	124.2160	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[5,6]-4:S-4:N[5]-2:	C[5a,6]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5])	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[6,6a]C[5])(N[5]N[5]S)(H)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5]){1|N<3>,3|C<3>}	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[6,6a]C[5])(N[5]N[5]S)(H){1|H<1>,5|C<3>}	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	116.5260	0.000	1	116.5260	0.000	1	116.5260	0.000	1	116.5260	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:2:	4:4:4:3:	3:3:1:1:	C[5,6]-4:S-4:N[5]-2:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(SC[6a]OO)(N[5]C[5])	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(N[5]N[5]S)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(SC[6a]OO)(N[5]C[5]){1|C<4>,2|C<3>,6|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)2(N[5]N[5]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	125.8540	0.000	1	125.8540	0.000	1	125.8540	0.000	1	125.8540	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:3:4:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	C[6,6a]-3:C[5]-3:N[5]-3:C[6]-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]H)(N[5]C[5,6]S)(C[6]O[6]HH)	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]H)(N[5]C[5,6]S)(C[6]O[6]HH){2|C<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	125.7710	0.000	1	125.7710	0.000	1	125.7710	0.000	1	125.7710	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-3:N[5]-3:C[6]-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6])(N[5]C[5,6]S)(C[6]C[6]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6])(N[5]C[5,6]S)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]S)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	126.3650	0.000	1	126.3650	0.000	1	126.3650	0.000	1	126.3650	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:4:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(CC3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,6|H<1>}	S(N[5]C[5,6]C[5])(CC3)(O)2	123.0920	0.000	1	123.0920	0.000	1	123.0920	0.000	1	123.0920	0.000	1	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	125.5920	0.000	1	125.5920	0.000	1	125.5920	0.000	1	126.0055	1.423	4	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH){2|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	126.4800	0.000	1	126.4800	0.000	1	126.1433	2.020	3	126.0055	1.423	4	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	125.9750	1.967	2	125.9750	3.870	2	126.1433	2.020	3	126.0055	1.423	4	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[6]C[6]HO)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	C[5,6](C[5]C[5]HH)(C[6]C[6]HH)(C[6]C[6]HO)(N[5]C[5]S){1|C<4>,1|O<2>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	126.1170	0.000	1	126.1170	0.000	1	126.3175	0.080	2	126.3175	0.080	2	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6]-4:C[6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6]HH)2(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,7|H<1>}	C[5,6](C[5]C[6a]C[5]H)(C[6]C[6]HH)2(N[5]C[5]S){1|C<4>,2|C<3>,8|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	126.5180	0.000	1	126.5180	0.000	1	126.3175	0.080	2	126.3175	0.080	2	123.5132	6.753	37	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){4|C<3>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(CF3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(CF3)(O)2	121.7910	0.000	1	121.7910	0.000	1	122.5813	1.444	3	122.5813	1.444	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO)	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(SCOO){3|C<3>}	C[5](C[5]N[5,6a]C)(N[5]C[5,6a]S)(H)2{1|C<3>,1|N<2>}	S(N[5]C[5,6a]C[5])(CH3)(O)2	122.9765	1.397	2	122.9765	1.950	2	122.5813	1.444	3	122.5813	1.444	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	N[5]-3:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO)	C[5](N[5]C[5,6a]S)2(CCH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[5](N[5]C[5,6a]S)2(CCH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	120.6870	3.507	2	120.6870	12.301	2	120.6870	12.301	2	120.6870	12.301	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.0260	0.000	1	117.0260	0.000	1	117.0260	0.000	1	117.0260	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:4:3:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:C-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	122.0920	0.000	1	122.0920	0.000	1	122.0920	0.000	1	122.0920	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.0320	0.738	2	119.0320	0.545	2	120.2987	5.086	3	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|N<2>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.8320	0.000	1	122.8320	0.000	1	120.2987	5.086	3	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,5a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5a]C[6a]H)(N[5]C[5,5a]S)(H)2	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,5a]C[6a]H)(N[5]C[5,5a]S)(H)2{1|N<3>,3|C<3>}	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	116.1500	0.000	1	116.1500	0.000	1	116.1500	0.000	1	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]S)(H)2{1|C<4>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.9700	0.000	1	120.9700	0.000	1	118.9177	3.477	3	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.8915	0.797	2	117.8915	0.635	2	118.9177	3.477	3	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5a]2C[5,6a])(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[5](C[5,5]C[5,5a]2C[5,6a])(N[5]C[5,6a]S)(H)2{1|N<3>,5|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	120.7630	0.000	2	120.7630	0.000	2	120.7630	0.000	2	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	121.0270	0.000	1	121.0270	0.000	1	116.3123	8.939	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.6510	0.000	1	117.6510	0.000	1	116.3123	8.939	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HS)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HS)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.7350	0.000	1	117.7350	0.000	1	116.3123	8.939	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(H)2{4|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	113.9350	0.000	1	113.9350	0.000	1	116.3123	8.939	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	113.7630	0.013	2	113.7630	0.000	2	116.3123	8.939	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0970	0.000	1	117.0970	0.000	1	118.1608	2.763	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]S)(H)2{1|O<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3230	0.000	1	119.3230	0.000	1	118.1608	2.763	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.1580	0.000	1	117.6255	0.437	2	118.1608	2.763	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0930	0.000	1	117.6255	0.437	2	118.1608	2.763	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8660	0.000	1	120.8660	0.000	1	118.1608	2.763	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5]CO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5]N[5]CO)(N[5]C[5]S)(H)2{1|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.4280	0.000	1	116.4280	0.000	1	118.1608	2.763	6	118.1983	6.456	21	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:4:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SCOO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(CH3)(O)2	117.5355	0.329	2	117.5355	0.108	2	117.5355	0.108	2	117.5355	0.108	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5,5]-4:N[5]-3:O-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]S)(OC)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]S)(OC)(H){1|O<2>,3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	122.8520	0.000	1	122.8520	0.000	1	122.8520	0.000	1	123.1790	0.083	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:O-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(OH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|N<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(OH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	123.3425	0.074	2	123.3425	0.006	2	123.3425	0.006	2	123.1790	0.083	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.8330	0.120	2	117.8330	0.014	2	117.4705	3.778	6	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.1610	0.000	1	119.1610	0.000	1	117.4705	3.778	6	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.6950	0.000	1	119.6950	0.000	1	117.4705	3.778	6	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H){4|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	115.0050	0.000	1	115.0050	0.000	1	117.4705	3.778	6	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	115.2960	0.000	1	115.2960	0.000	1	117.4705	3.778	6	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	122.1220	0.000	1	122.1220	0.000	1	122.1220	0.000	1	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO){1|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCC)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.1365	0.697	2	117.1365	0.485	2	117.1365	0.485	2	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(CCH)(H){1|C<3>,1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.3820	0.802	2	122.3820	0.643	2	122.3820	0.643	2	118.7256	7.279	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,5a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5,5a]HH)(N[5]C[5,5a]S)(CCHH)(H)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]N[5,5a]HH)(N[5]C[5,5a]S)(CCHH)(H){1|C<3>,1|N<2>}	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	122.8890	0.000	1	122.8890	0.000	1	122.8890	0.000	1	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]S)(CH3)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]B[5]H)(N[5]C[5,6a]S)(CH3)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|B<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]B[5]H)(N[5]C[5,6a]S)(CH3)(H){2|C<3>,2|O<2>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	122.2130	0.000	1	122.2130	0.000	1	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	122.4360	0.000	1	122.4360	0.000	1	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.3275	0.866	2	118.3275	0.750	2	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	120.2530	0.000	1	120.2530	0.000	1	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.1560	0.897	2	117.1560	0.804	2	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.5520	0.000	1	118.5520	0.000	1	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.2840	0.000	1	118.2840	0.000	1	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	113.5500	0.000	1	113.5500	0.000	1	118.6255	6.886	10	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[3]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[3]C[3]2H)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[3]C[3]2H)(H){2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.9460	0.000	1	118.9460	0.000	1	118.9460	0.000	1	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(C[6]C[6]2H)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(C[6]C[6]2H)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.9700	0.000	1	116.9700	0.000	1	116.9700	0.000	1	118.7899	6.385	14	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO)	C[5](C[6]C[5,6]C[6]H)(C[5]C[5,6a]HN)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[6]C[5,6]C[6]H)(C[5]C[5,6a]HN)(N[5]C[5,6a]S)(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.5580	0.000	1	117.5580	0.000	1	117.5580	0.000	1	117.5580	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:2:4:	3:3:3:1:	3:3:1:1:	C[5]-4:S[5]-2:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]S)(H)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]S)(H){3|H<1>,4|C<3>}	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:2:4:	3:3:4:1:	3:3:1:1:	C[5]-4:S[5]-2:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(CCCH)(H)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(CCCH)(H){1|H<1>,2|C<3>}	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	116.6110	0.000	1	116.6110	0.000	1	116.6110	0.000	1	116.6110	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6,6a]C[5,6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6,6a]C[5,6a])(N[5]C[5]S)(H)2{1|C<4>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9653	0.643	3	120.9653	0.413	3	121.1400	1.726	6	121.2272	1.136	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2770	0.000	1	121.3147	3.809	3	121.1400	1.726	6	121.2272	1.136	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|Si<4>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3335	2.760	2	121.3147	3.809	3	121.1400	1.726	6	121.2272	1.136	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3280	0.000	1	121.3318	0.657	5	121.3318	0.657	5	121.2272	1.136	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.0737	0.955	3	121.3318	0.657	5	121.3318	0.657	5	121.2272	1.136	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1100	0.000	1	121.3318	0.657	5	121.3318	0.657	5	121.2272	1.136	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:2:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8800	0.000	1	120.8800	0.000	1	120.8800	0.000	1	120.8800	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:2:2:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:N[5]-3:S[5]-2:O-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0420	0.000	1	122.0420	0.000	1	122.0420	0.000	1	122.0420	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1530	0.000	1	121.8884	0.728	8	121.8884	0.728	8	121.4336	5.663	12	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.8506	0.914	7	121.8884	0.728	8	121.8884	0.728	8	121.4336	5.663	12	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|Br<1>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.2880	0.000	1	114.2880	0.000	1	114.2880	0.000	1	121.4336	5.663	12	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){1|O<1>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0970	0.000	1	122.0970	0.000	1	122.0970	0.000	1	121.4336	5.663	12	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.8555	0.022	2	122.8555	0.000	2	122.8555	0.000	2	121.4336	5.663	12	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:2:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.5300	0.000	1	125.5300	0.000	1	125.5300	0.000	1	124.9180	0.749	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:2:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.3060	0.000	1	124.3060	0.000	1	124.3060	0.000	1	124.9180	0.749	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:3:4:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]S)(CH3)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]S)(CH3){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.7435	0.618	4	124.7435	0.382	4	124.7435	0.382	4	124.7435	0.382	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CSeHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CSeHH)(H){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.5430	0.000	1	123.5430	0.000	1	123.5430	0.000	1	123.5430	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:4:3:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0300	0.000	1	122.0300	0.000	1	122.0300	0.000	1	122.0300	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:C[6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(N[5]C[5]S)(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.9020	0.000	1	122.9020	0.000	1	122.9020	0.000	1	121.8367	12.980	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.8900	0.000	1	114.8900	0.000	1	118.4025	24.675	2	121.8367	12.980	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]S)(H){1|S<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.9150	0.000	1	121.9150	0.000	1	118.4025	24.675	2	121.8367	12.980	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	N[5a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){1|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0860	0.000	1	123.7710	2.140	3	123.7710	2.140	3	121.8367	12.980	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	N[5a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.6135	0.144	2	123.7710	2.140	3	123.7710	2.140	3	121.8367	12.980	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:4:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(N[5]C[5]S)(CH3)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|F<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(N[5]C[5]S)(CH3){1|O<2>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.5920	0.000	1	123.5920	0.000	1	124.3205	1.061	2	124.3205	1.061	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:4:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CHHI)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CHHI){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.0490	0.000	1	125.0490	0.000	1	124.3205	1.061	2	124.3205	1.061	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[3,5,6,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5,6,6]C[3,6,6]C[3,5]C[3x6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[3,5,6,6]C[3,6,6]C[3,5]C[3x6])(N[5]C[5]S)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<3>,1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3580	0.000	1	120.3580	0.000	1	121.4797	3.259	3	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.5620	0.000	1	123.5620	0.000	1	121.4797	3.259	3	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5190	0.000	1	120.5190	0.000	1	121.4797	3.259	3	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[4,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.1800	0.000	1	121.1800	0.000	1	121.1800	0.000	1	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO)	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]S)(H)2{1|O<1>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.9400	0.000	1	122.9400	0.000	1	122.9400	0.000	1	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2450	0.000	1	122.9270	1.705	4	122.2071	4.713	9	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|O<1>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.8210	1.578	3	122.9270	1.705	4	122.2071	4.713	9	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.3090	0.000	1	117.3090	0.000	1	122.2071	4.713	9	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2977	0.833	3	123.2977	0.694	3	122.2071	4.713	9	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO)	C[5](C[5,6]C[6,6a]C[6]S[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|C<4>}	C[5](C[5,6]C[6,6a]C[6]S[5])(N[5]C[5]S)(H)2{1|H<1>,1|N<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9540	0.000	1	120.9540	0.000	1	122.2071	4.713	9	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2780	0.000	1	116.1495	9.061	2	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.0210	0.000	1	116.1495	9.061	2	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[6a]2C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]2C[5])(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.1870	0.000	1	118.1870	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3940	0.000	1	118.3940	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.4470	0.000	1	117.4470	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.6240	0.000	1	121.5456	1.103	5	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3730	0.000	1	121.5456	1.103	5	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.0650	0.544	2	121.5456	1.103	5	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.6010	0.000	1	121.5456	1.103	5	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8595	0.179	2	120.8595	0.032	2	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.0890	0.000	1	124.0890	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]S)(SC[6a]OO)	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(SC[6a]OO){3|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2{1|H<1>,1|S<1>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	122.2910	0.000	1	122.2910	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(H)2{1|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.2820	0.000	1	114.2820	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]C[6]O[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO){2|C<4>}	C[5](C[5]C[6]O[5]C)(N[5]C[5]S)(H)2{1|H<1>,1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2590	0.000	1	123.2590	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[5](C[5]C[6a]S[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(N[5]C[5]S)(H)2{1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2780	0.000	1	121.2780	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2{1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5480	0.140	2	120.5480	0.020	2	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO)	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2{1|S<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3860	0.000	1	118.3860	0.000	1	120.0228	7.321	20	120.8974	6.529	35	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO){1|C<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(H)2{1|C<2>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	S(N[5]C[5]2)(CC3)(O)2	121.5650	0.000	1	120.9005	0.883	2	120.9005	0.883	2	122.4044	2.904	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]N)(SCOO){1|C<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(H)2{1|C<2>,1|O<1>,2|C<3>,2|N<3>}	S(N[5]C[5]2)(CC3)(O)2	120.2360	0.000	1	120.9005	0.883	2	120.9005	0.883	2	122.4044	2.904	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO)	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	S(N[5]C[5]2)(CH3)(O)2	123.0060	1.597	5	123.0060	2.552	5	123.0060	2.552	5	122.4044	2.904	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO)	C[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO){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]C[5]S)(H){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.3500	0.000	1	122.3500	0.000	1	122.3500	0.000	1	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO)	C[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.3110	0.000	1	123.3110	0.000	1	121.6400	5.584	2	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO){4|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,1|S<1>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9690	0.000	1	119.9690	0.000	1	121.6400	5.584	2	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.5360	1.618	2	120.0540	7.898	3	121.3859	11.622	7	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0900	0.000	1	120.0540	7.898	3	121.3859	11.622	7	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|Pd<4>,1|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6460	0.000	1	117.6460	0.000	1	121.3859	11.622	7	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8510	0.000	1	120.8510	0.000	1	121.3859	11.622	7	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.2530	0.000	1	125.2530	0.000	1	121.3859	11.622	7	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){4|C<3>}	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	125.7890	0.000	1	125.7890	0.000	1	121.3859	11.622	7	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.1720	0.000	1	124.1720	0.000	1	124.1720	0.000	1	121.7730	8.249	11	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:2:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-3:O-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(OC)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(OC){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.7810	0.000	1	124.7810	0.000	1	124.7810	0.000	1	124.7810	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2{1|F<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	126.1670	0.000	1	126.1670	0.000	1	126.1670	0.000	1	126.1670	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:2:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:O-2:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	S(N[5]C[5]2)(OC)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	S(N[5]C[5]2)(OC)(O)2	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	127.1210	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.8030	0.000	1	114.8030	0.000	1	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H){1|Br<1>,1|H<1>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.1520	0.000	1	123.1520	0.000	1	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CC[6a]HO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CC[6a]HO)(H){1|O<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.4640	0.000	1	123.4640	0.000	1	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.7270	0.000	1	123.7270	0.000	1	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(CCHH)(H){1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2140	0.362	2	121.2140	0.131	2	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCCH)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.1275	0.619	2	125.1275	0.383	2	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.9525	0.151	2	123.9525	0.023	2	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.3790	0.000	1	124.3790	0.000	1	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.8577	0.736	3	124.8577	0.542	3	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.9755	1.745	4	123.9755	3.046	4	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2130	0.103	2	123.2130	0.011	2	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHHO)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.0090	0.000	1	125.0090	0.000	1	123.4297	5.614	21	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|O<1>}	S(N[5]C[5]2)(NCH)(O)2	124.2020	0.000	1	124.2020	0.000	1	124.2020	0.000	1	123.4648	5.374	22	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:2:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:O-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO)	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC){1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.4590	0.000	1	125.4590	0.000	1	125.4590	0.000	1	125.4590	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH){1|O<1>,2|H<1>}	S(C[6]C[6]2)(N[5]C[5]2)(O)2	125.8980	0.000	1	125.8980	0.000	1	125.8980	0.000	1	123.8805	8.141	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO){1|O<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.8630	0.000	1	121.8630	0.000	1	121.8630	0.000	1	123.8805	8.141	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:4:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	126.3700	0.000	1	126.3700	0.000	1	126.3700	0.000	1	126.3700	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H){1|H<1>,4|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.4060	0.000	1	119.4060	0.000	1	120.7360	7.632	3	119.6310	9.972	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	123.9120	0.000	1	121.4010	12.610	2	120.7360	7.632	3	119.6310	9.972	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|H<1>,3|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	118.8900	0.000	1	121.4010	12.610	2	120.7360	7.632	3	119.6310	9.972	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:O[5]-2:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]S)(H)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]S)(H){2|H<1>,3|C<3>}	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	116.3160	0.000	1	116.3160	0.000	1	116.3160	0.000	1	119.6310	9.972	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:3:4:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]O)(N[5]N[5]S)(CH3)2	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(N[5]N[5]S)(CH3)2{1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	126.4460	0.000	1	126.4460	0.000	1	126.4460	0.000	1	126.4460	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.1290	0.000	1	119.1290	0.000	1	119.1290	0.000	1	119.1290	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:4:3:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CHHI)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CHHI){2|H<1>,3|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	126.1640	0.000	1	126.1640	0.000	1	126.1640	0.000	1	126.1640	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:1:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]HH)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(H)2	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]HH)(SC[6a]OO)(N[5]C[5]){3|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(H)2{1|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(CHHS)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(CHHS)(H){1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	118.4660	0.000	1	118.4660	0.000	1	118.4660	0.000	1	118.4660	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3){1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	129.1070	0.000	1	129.1070	0.000	1	127.2905	6.599	2	127.2905	6.599	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)2	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)2{1|C<4>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	125.4740	0.000	1	125.4740	0.000	1	127.2905	6.599	2	127.2905	6.599	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]S)(H)2{2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.7790	0.000	1	121.7790	0.000	1	121.0915	0.945	2	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.4040	0.000	1	120.4040	0.000	1	121.0915	0.945	2	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2650	0.000	1	123.2650	0.000	1	122.0175	2.129	6	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.6990	0.000	1	121.6990	0.000	1	122.0175	2.129	6	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.2170	0.000	1	122.2170	0.000	1	122.0175	2.129	6	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.5870	0.000	1	123.5870	0.000	1	122.0175	2.129	6	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO){3|C<3>}	C[5](C[5]C[6a]N[5])(N[5]C[5]S)(H)2{1|C<4>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6685	1.686	2	120.6685	2.844	2	122.0175	2.129	6	121.7860	1.839	8	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:N[5]-2:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	127.3640	0.945	2	127.3640	0.892	2	127.3640	0.892	2	127.3640	0.892	2	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){4|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0370	1.820	2	122.0370	3.313	2	122.0370	3.313	2	122.7762	3.302	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7320	0.000	1	120.7320	0.000	1	120.7320	0.000	1	122.7762	3.302	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.2100	0.000	1	125.2100	0.000	1	123.9503	1.895	3	122.7762	3.302	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.4810	0.000	1	123.3205	1.410	2	123.9503	1.895	3	122.7762	3.302	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.1600	0.000	1	123.3205	1.410	2	123.9503	1.895	3	122.7762	3.302	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H)	S(N[5]C[5,6]C[5])(CC3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H){1|H<1>,2|C<4>}	S(N[5]C[5,6]C[5])(CC3)(O)2	121.3850	0.000	1	121.3850	0.000	1	121.3850	0.000	1	121.3850	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.9970	1.933	3	118.9970	3.737	3	118.4720	3.594	4	118.8507	2.627	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	116.8970	0.000	1	116.8970	0.000	1	118.4720	3.594	4	118.8507	2.627	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,6]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,7|H<1>}	C[5](N[5]C[5,6]S)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.1710	0.000	1	119.6080	0.634	2	119.6080	0.634	2	118.8507	2.627	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,6]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	C[5](N[5]C[5,6]S)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.0450	0.000	1	119.6080	0.634	2	119.6080	0.634	2	118.8507	2.627	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0310	0.000	1	120.0310	0.000	1	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5840	0.000	1	120.5840	0.000	1	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5140	0.000	1	120.5140	0.000	1	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.5380	0.000	1	124.3495	0.071	2	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.1610	0.000	1	124.3495	0.071	2	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.5790	0.000	1	122.5790	0.000	1	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H){1|Sn<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.5020	0.000	1	122.5020	0.000	1	122.1299	3.278	7	122.1299	3.278	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(N[5]C[5]2)(CF3)(O)2	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:2:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(OSi)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(OSi){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	126.2720	0.000	1	126.2720	0.000	1	126.2720	0.000	1	126.2720	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.8240	0.000	1	124.8240	0.000	1	124.8240	0.000	1	124.8240	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3x5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5,6]HH)(N[5]C[3x5,6]S)(H)2	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[3x5,6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	122.6220	0.000	1	122.6220	0.000	1	122.6220	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.6960	0.000	1	121.6960	0.000	1	121.6960	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6,6]S)(H)2	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO){2|C<3>,2|H<1>,5|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6,6]S)(H)2{1|C<3>,2|H<1>,4|C<4>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	118.7160	0.000	1	118.7160	0.000	1	118.7160	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6,6]C[5,6]O[5,5])(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[3x5,6]C[5,5,6,6]C[5,6]O[5,5])(N[5]C[5,6]S)(H)2{2|C<3>,2|H<1>,3|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.6443	2.101	3	119.6443	4.415	3	119.6443	4.415	3	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8150	0.000	1	120.8150	0.000	1	120.8150	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.8460	0.000	1	122.8460	0.000	1	122.8460	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.1530	0.000	1	121.1530	0.000	1	121.9290	0.589	4	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2{1|N<3>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.8680	0.000	1	122.8680	0.000	1	121.9290	0.589	4	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.2140	0.000	1	122.2140	0.000	1	121.9290	0.589	4	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4810	0.000	1	121.4810	0.000	1	121.9290	0.589	4	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.9120	0.000	1	119.8310	3.258	3	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6890	0.000	1	119.8310	3.258	3	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8920	0.000	1	119.8310	3.258	3	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7280	0.000	1	122.7280	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2905	0.216	2	120.2905	0.047	2	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]2C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(N[5]C[5]S)(H)2{1|C<4>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.4310	0.000	1	123.4310	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.8250	0.000	1	125.8250	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8150	0.000	1	120.8150	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.0340	0.000	1	125.0340	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(H)2{3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1950	0.000	1	122.1950	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4480	0.000	1	121.4480	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.5080	0.000	1	122.5080	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5800	0.000	1	119.5800	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4370	0.000	1	121.4370	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9250	0.000	1	119.9250	0.000	1	121.5625	4.157	16	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SNOO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(NCC)(O)2	N[5](C[5]C[5]HH)2(SNOO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(NCC)(O)2	123.4130	0.000	1	123.4130	0.000	1	123.5675	0.048	2	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SNOO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(NCC)(O)2	N[5](C[5]C[5]HH)2(SNOO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{3|C<3>,3|H<1>}	S(N[5]C[5]2)(NCC)(O)2	123.7220	0.000	1	123.7220	0.000	1	123.5675	0.048	2	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	In[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5,5]HH)(N[5]In[5,5]S)(H)2	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>}	C[5](C[5]N[5,5]HH)(N[5]In[5,5]S)(H)2{1|N<3>,3|C<4>}	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	117.4530	0.000	1	117.4530	0.000	1	117.4530	0.000	1	121.3473	3.915	32	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(CH3)(O)2	121.9663	0.723	4	121.9663	0.523	4	122.2103	0.761	7	122.2103	0.761	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]HH)2(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC[6a]HH)(O)2	N[5](C[5]C[5]HH)2(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{4|H<1>}	S(N[5]C[5]2)(CC[6a]HH)(O)2	122.9560	1.175	2	122.9560	1.381	2	122.2103	0.761	7	122.2103	0.761	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(CF3)(O)2	121.6950	0.000	1	121.6950	0.000	1	122.2103	0.761	7	122.2103	0.761	7	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.1860	0.000	1	121.1860	0.000	1	121.1860	0.000	1	122.7157	3.180	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.3830	0.000	1	120.3830	0.000	1	120.3830	0.000	1	122.7157	3.180	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.5240	0.000	1	122.5240	0.000	1	123.6813	1.464	4	122.7157	3.180	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.7145	0.301	2	124.7145	0.090	2	123.6813	1.464	4	122.7157	3.180	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H){1|C<3>,1|H<1>,2|C<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7720	0.000	1	122.7720	0.000	1	123.6813	1.464	4	122.7157	3.180	6	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	123.8150	0.000	1	123.8150	0.000	1	124.9043	1.374	4	124.9043	1.374	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	125.2673	1.127	3	125.2673	1.271	3	124.9043	1.374	4	124.9043	1.374	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	122.4910	0.596	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.3150	0.000	1	122.3150	0.000	1	122.2567	0.564	3	122.4910	0.596	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.9770	0.000	1	122.9770	0.000	1	122.2567	0.564	3	122.4910	0.596	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4780	0.000	1	121.4780	0.000	1	122.2567	0.564	3	122.4910	0.596	4	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.7650	0.000	1	123.7650	0.000	1	124.0320	0.554	3	124.0320	0.554	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.8730	0.000	1	124.8730	0.000	1	124.0320	0.554	3	124.0320	0.554	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.4580	0.000	1	123.4580	0.000	1	124.0320	0.554	3	124.0320	0.554	3	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP2_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.8510	0.000	1	125.8510	0.000	1	125.8510	0.000	1	125.8510	0.000	1	121.4436	8.589	286	121.7853	9.699	373
542	474	952	0:SP3_SP3_SP3	N[5,5]	C[5,5,6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]S)(C[5,6]C[5,6]CH)(H)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]S)(C[5,6]C[5,6]CH)(H){2|C<3>,4|H<1>}	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	121.7100	0.000	1	121.7100	0.000	1	122.3370	0.786	2	122.3370	0.786	2	122.3380	3.655	4	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,5]	C[5,5,6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	C[5,6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	N[5,5]-3:C[6a]-3:O-1:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]S)(C[5,6]C[5,6]HH)(H)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5]C[5,5,6]S)(C[5,6]C[5,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	122.9640	0.000	1	122.9640	0.000	1	122.3370	0.786	2	122.3370	0.786	2	122.3380	3.655	4	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,5]	C[5,5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	C[5,6,6a]-3:C[5,5,6]-4:N[5,5]-3:H-1:	N[5,5]-3:C[6a]-3:O-1:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(N[5,5]C[5,5,6]S)(H)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO){2|H<1>,4|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(N[5,5]C[5,5,6]S)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	120.0830	0.000	1	120.0830	0.000	1	120.0830	0.000	1	120.0830	0.000	1	122.3380	3.655	4	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,5]	C[5,5,6]	S	4:4:4:	3:4:3:4:	3:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	C[5,6,6a]-3:C[5,5,6]-4:N[5,5]-3:C-4:	N[5,5]-3:C[6a]-3:O-1:O-1:	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(N[5,5]C[5,5,6]S)(CH3)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO){2|H<1>,4|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5,6]C[5,5,6]C[5]H)(N[5,5]C[5,5,6]S)(CH3){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	124.5950	0.000	1	124.5950	0.000	1	124.5950	0.000	1	124.5950	0.000	1	122.3380	3.655	4	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(N[5,6]C[5,6]S)(H)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|N<3>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(N[5,6]C[5,6]S)(H){1|C<3>,3|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	122.7470	0.000	1	122.7470	0.000	1	119.9340	4.458	5	119.9340	4.458	5	119.9340	4.458	5	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<3>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H){1|C<3>,3|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	120.5030	0.000	1	119.2308	2.647	4	119.9340	4.458	5	119.9340	4.458	5	119.9340	4.458	5	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H){1|C<3>,1|O<1>,3|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	118.8067	1.701	3	119.2308	2.647	4	119.9340	4.458	5	119.9340	4.458	5	119.9340	4.458	5	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	3:2:3:1:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	N[5,6]-3:O[6]-2:C[5]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H){1|H<1>,2|C<3>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	C[6,6a]-3:N[5,6]-3:O[5]-2:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(O[5]C[5])(H)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<3>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(C[5]C[5]CC)(H)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(C[5]C[5]CC)(H){3|C<3>,4|H<1>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	122.5250	0.000	1	122.5250	0.000	1	122.5250	0.000	1	122.3550	0.058	2	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO)	C[5,6](N[5,6]C[5,6]S)(C[6]C[6,6a]C)(C[5]C[5]HH)(H)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[5,6](N[5,6]C[5,6]S)(C[6]C[6,6a]C)(C[5]C[5]HH)(H){1|H<1>,4|C<3>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	122.1850	0.000	1	122.1850	0.000	1	122.1850	0.000	1	122.3550	0.058	2	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,6]C[5,5,6]S)(H)2	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|N<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,6]C[5,5,6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	121.7130	0.000	1	121.7130	0.000	1	118.9782	6.310	5	118.9782	6.310	5	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	116.2420	0.000	1	118.2945	5.298	4	118.9782	6.310	5	118.9782	6.310	5	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	118.9787	2.267	3	118.2945	5.298	4	118.9782	6.310	5	118.9782	6.310	5	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5,6]	C[5,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5,6]-4:S-4:	C[6,6]-4:N[5,6]-3:C[5]-3:H-1:	N[5,6]-3:C[6a]-3:O-1:O-1:	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO)	C[5,6](C[6,6]C[6,6]C[6]H)(N[5,6]C[5,6]S)(C[5]C[5]H)(H)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6]H)(N[5,6]C[5,6]S)(C[5]C[5]H)(H){1|O<1>,2|C<4>,4|H<1>}	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	120.5365	2.009	2	120.5365	4.036	2	120.5365	4.036	2	120.5365	4.036	2	120.2721	5.474	11	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[3x5]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[3x5]-4:C[5,6a]-3:S-4:	C[5,5]-4:N[5,5]-3:N[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2{6|C<3>}	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	119.9710	0.000	1	119.9710	0.000	1	119.9710	0.000	1	119.9710	0.000	1	122.4955	12.746	2	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[3x5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[3x5]-4:C[5]-4:S-4:	C[3x5]-4:C[5]-3:N[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S){1|C<4>,4|C<3>,6|H<1>}	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	125.0200	0.000	1	125.0200	0.000	1	125.0200	0.000	1	125.0200	0.000	1	122.4955	12.746	2	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5,6]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[5,6a]-3:C[5,5,6]-4:S-4:	C[5,5,6]-4:C[5,5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(SC[6a]OO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(SC[6a]OO){2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5,6a]H)(C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5,6a]S)(H){1|C<4>,2|C<3>,5|H<1>}	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	119.8200	0.000	1	119.8200	0.000	1	119.8200	0.000	1	119.8200	0.000	1	119.8200	0.000	1	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-3:N[5]-3:C[5]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]CH)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5])(N[5]C[5,6a]S)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	121.0870	0.000	1	121.0870	0.000	1	121.0870	0.000	1	121.0870	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:4:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H){2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	119.3270	0.000	1	119.6110	0.161	2	119.6110	0.161	2	119.6110	0.161	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:1:	3:4:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SCOO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	119.8950	0.000	1	119.6110	0.161	2	119.6110	0.161	2	119.6110	0.161	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:2:3:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:O[5]-2:C-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH){2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	121.3025	1.793	2	121.3025	3.213	2	121.3025	3.213	2	121.3025	3.213	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(C[5]C[5]C)(H){1|H<1>,4|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	115.7015	0.531	2	115.7015	0.282	2	115.7015	0.282	2	117.3688	8.314	4	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|Br<1>,1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	121.6380	0.000	1	121.6380	0.000	1	119.0360	13.541	2	117.3688	8.314	4	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	116.4340	0.000	1	116.4340	0.000	1	119.0360	13.541	2	117.3688	8.314	4	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:3:1:	3:4:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[5]C[5]H)(H)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SCOO){1|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[5]C[5]H)(H){1|C<4>,2|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	118.2320	0.000	1	118.2320	0.000	1	118.2320	0.000	1	118.2320	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]N[5]CC)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|N<4>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]N[5]CC)(H){3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	117.7230	0.000	1	117.7230	0.000	1	117.7230	0.000	1	117.7230	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]H)(N[5]C[5,6a]S)(H){1|H<1>,1|S<4>,4|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	118.5195	2.176	2	118.5195	4.734	2	118.5195	4.734	2	118.5195	4.734	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:2:4:3:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5]-4:O[5]-2:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[5,5](C[5]C[5,6a]C[5a]H)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	C[5,5](C[5]C[5,6a]C[5a]H)(O[5]C[5,6a])(C[5]O[5]HH)(N[5]C[5]S){1|O<1>,1|S<2>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	124.9900	0.000	1	124.9900	0.000	1	124.9900	0.000	1	124.9900	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[3x5]-4:C[5,6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]S)(H){1|O<2>,4|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	115.5070	0.000	1	115.5070	0.000	1	115.5070	0.000	1	117.6197	4.002	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-3:S-4:	C[5,5]-4:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)(N[5]C[5]S)(H){1|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.4850	0.000	1	119.4850	0.000	1	119.4850	0.000	1	117.6197	4.002	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:N[5,6]-3:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H)	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H){1|C<4>,1|H<1>,3|C<3>}	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	117.8670	0.000	1	117.8670	0.000	1	117.8670	0.000	1	117.6197	4.002	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,6]-4:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,6]C[5,6]C[6a]O[6])(C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	C[5,5](C[5,6]C[5,6]C[6a]O[6])(C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(H){1|C<4>,6|C<3>}	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	118.3860	0.000	1	118.3860	0.000	1	118.3860	0.000	1	118.3860	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:2:	4:3:4:3:	3:3:1:1:	C[5,5]-4:S-4:N[5]-2:	C[5]-4:C[5]-3:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5])	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]HH)(N[5]N[5]S)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[5]C[5]HH)(N[5]N[5]S){3|C<3>}	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	122.7970	0.000	1	122.7970	0.000	1	122.7970	0.000	1	122.7970	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:2:	4:4:3:1:	3:3:1:1:	C[5,5]-4:S-4:O[5]-2:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(SC[6a]OO)(O[5]C[5])	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(N[5]O[5]S)(H)	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(SC[6a]OO)(O[5]C[5]){3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	114.4860	1.648	2	114.4860	2.714	2	114.4860	2.714	2	114.4860	2.714	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.6990	0.000	1	122.6990	0.000	1	122.1855	0.527	2	122.1855	0.527	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.6720	0.000	1	121.6720	0.000	1	122.1855	0.527	2	122.1855	0.527	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:3:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<3>,6|H<1>}	S(N[5]C[5,5]C[5])(CC3)(O)2	118.8483	1.088	3	118.8483	1.183	3	118.8483	1.183	3	119.1980	1.278	4	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:3:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,6a]-3:C[5,5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO){1|C<4>,1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]H)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(CH3)(O)2	120.2470	0.000	1	120.2470	0.000	1	120.2470	0.000	1	119.1980	1.278	4	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:4:3:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HN)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HN)(N[5]C[5]S){3|C<3>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	125.5600	0.000	1	125.5600	0.000	1	125.6337	0.569	3	125.6337	0.569	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	3:4:4:3:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HO)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,1|O<2>,2|C<3>,5|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HO)(N[5]C[5]S){3|C<3>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	125.6705	1.063	2	125.6705	1.130	2	125.6337	0.569	3	125.6337	0.569	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:2:4:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[3,5,5]-4:N[5]-3:O[5]-2:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO)	C[5,5](C[3,5,5]C[3,5]2C[6a])(N[5]C[5]S)(O[5]C[5])(CH3)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5,5](C[3,5,5]C[3,5]2C[6a])(N[5]C[5]S)(O[5]C[5])(CH3){2|C<3>,6|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	124.1470	0.000	1	124.1470	0.000	1	124.1470	0.000	1	124.1470	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<4>,3|H<1>,4|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.9050	0.668	2	119.9050	0.446	2	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|Br<1>,1|S<4>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.8450	0.000	1	121.8450	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){1|C<4>,2|H<1>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.4780	0.000	1	122.4780	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]S)(H){1|C<4>,2|H<1>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.8620	0.000	1	120.8620	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	123.1590	0.000	1	123.1590	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<4>,3|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.3123	1.427	4	122.3123	2.036	4	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,2|S<2>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.5500	0.000	1	117.5500	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.1944	2.966	5	120.0193	7.220	6	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.1440	0.000	1	120.0193	7.220	6	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.0025	3.119	2	120.6057	5.956	3	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.8120	0.000	1	120.6057	5.956	3	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.3320	1.293	2	121.3320	1.671	2	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.5940	0.000	1	118.5940	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.9300	0.000	1	122.9300	0.000	1	120.8781	4.375	24	120.8781	4.375	24	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5,5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]S)(H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	S(N[5]C[5,5]C[5])(CH3)(O)2	118.1970	0.000	1	118.1970	0.000	1	118.1970	0.000	1	120.6957	9.339	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO){2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	S(N[5]C[5,5]C[5])(CC3)(O)2	124.1030	0.000	1	124.1030	0.000	1	121.9450	9.314	2	120.6957	9.339	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO){1|H<1>,2|C<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,5]C[5])(CH3)(O)2	119.7870	0.000	1	119.7870	0.000	1	121.9450	9.314	2	120.6957	9.339	3	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S){3|C<3>,8|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	123.2050	0.000	1	123.2050	0.000	1	123.2050	0.000	1	123.2050	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[3x5,6]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[3x5,6]C[5,5,6]2C[5])(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[5,5](C[3x5,6]C[5,5,6]2C[5])(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<3>,1|O<1>,2|C<4>,6|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.1480	0.000	1	119.1480	0.000	1	119.1480	0.000	1	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[3x5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.0070	0.000	1	117.9210	1.671	2	117.9210	1.671	2	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[3x5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.8350	0.000	1	117.9210	1.671	2	117.9210	1.671	2	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(N[5]C[5]S)(H){1|C<3>,1|O<1>,3|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.2330	0.000	1	119.2330	0.000	1	119.7950	0.672	4	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.4970	0.000	1	119.4670	0.002	2	119.7950	0.672	4	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.4370	0.000	1	119.4670	0.002	2	119.7950	0.672	4	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(N[5]C[5]S)(H){3|C<3>,7|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.0130	0.000	1	121.0130	0.000	1	119.7950	0.672	4	119.1671	1.395	7	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:4:3:	3:2:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:O-2:O-1:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3)	C[5,5](C[5]C[5]HH)3(N[5]C[5]S)	S(N[5]C[5,5]C[5])(OC)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3){1|C<3>,2|C<4>,7|H<1>}	C[5,5](C[5]C[5]HH)3(N[5]C[5]S){1|C<3>,7|H<1>}	S(N[5]C[5,5]C[5])(OC)(O)2	126.1310	0.000	1	126.1310	0.000	1	126.1310	0.000	1	126.1310	0.000	1	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,5]	S	4:4:4:	4:4:4:3:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5]C[5]HH)2(C[5]N[5]CC)(N[5]C[5]S)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]N[5]CC)(N[5]C[5]S){1|C<3>,1|S<4>,5|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	129.5400	0.017	2	129.5400	0.000	2	129.5400	0.000	2	129.5400	0.000	2	120.5992	10.144	69	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6,6]-4:C[5,6a]-3:S-4:	C[5,6,6]-4:C[3x6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]N)(C[3x6]C[6,6]2H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]N)(C[3x6]C[6,6]2H)(N[5]C[5,6a]S)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	117.6550	0.000	1	117.6550	0.000	1	117.6550	0.000	1	117.6550	0.000	1	121.1967	20.387	3	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6,6]-4:C[5]-4:S-4:	C[5,4x6]-4:C[4x6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6,6](C[5,4x6]C[3x6]C[5,6]C[6,6])(C[4x6]C[6,6]C[6x6]H)(N[5]C[5]S)(H)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|H<1>,6|C<4>}	C[5,6,6](C[5,4x6]C[3x6]C[5,6]C[6,6])(C[4x6]C[6,6]C[6x6]H)(N[5]C[5]S)(H){1|C<3>,1|O<2>,6|C<4>,6|H<1>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	119.6540	0.000	1	119.6540	0.000	1	119.6540	0.000	1	119.6540	0.000	1	121.1967	20.387	3	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6,6]	S	4:4:4:	4:4:3:4:	3:3:1:1:	C[5,6,6]-4:C[5]-4:S-4:	C[5,6,6]-4:C[6,6]-4:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6]2H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[5,6]C[6]H)(C[6,6]C[6]2H)(N[5]C[5]S)(CH3){2|C<3>,9|H<1>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	126.2810	0.000	1	126.2810	0.000	1	126.2810	0.000	1	126.2810	0.000	1	121.1967	20.387	3	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H){1|N<2>,2|H<1>,3|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	120.4260	0.000	1	120.4260	0.000	1	120.4260	0.000	1	120.4260	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:C[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	116.8300	0.000	1	116.8300	0.000	1	116.8300	0.000	1	118.7105	7.073	2	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	120.5910	0.000	1	120.5910	0.000	1	120.5910	0.000	1	118.7105	7.073	2	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]S)(C[6]C[6]CH)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]S)(C[6]C[6]CH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	121.4660	0.000	1	121.4660	0.000	1	120.2883	3.610	6	120.2883	3.610	6	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6]C[6]HH)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	120.8503	1.105	4	120.8503	1.222	4	120.2883	3.610	6	120.2883	3.610	6	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	116.8630	0.000	1	116.8630	0.000	1	120.2883	3.610	6	120.2883	3.610	6	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	3:4:4:	4:4:3:1:	3:3:1:1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5,6]O[5,6]C[5]H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]O)(C[5,6]O[5,6]C[5]H)(N[5]C[5,6a]S)(H){1|C<4>,3|C<3>,3|H<1>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	118.4040	0.000	1	118.4040	0.000	1	118.4040	0.000	1	118.4040	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5,6a]-3:S-4:	C[5a,6]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H){1|C<4>,1|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	118.4910	0.000	1	118.4910	0.000	1	118.4910	0.000	1	118.4910	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5,6a]-3:S-4:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(H)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(H){2|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	117.4660	0.000	1	117.4660	0.000	1	117.4660	0.000	1	117.4660	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:1:	3:4:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(SCOO){1|N<3>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S(N[5]C[5,6]C[5])(CH3)(O)2	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:3:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|C<4>,1|S<2>,3|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.5280	0.000	1	123.5280	0.000	1	123.5280	0.000	1	123.5280	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|O<1>,2|C<3>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	122.9900	0.000	1	122.9900	0.000	1	122.9900	0.000	1	122.9900	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5,6]-4:N[5,6]-3:S-4:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	C[5,6](C[5,6]C[5,6]C[6]C)(N[5]N[5,6]S)(C[6]C[6]CH)(H)	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[6]C)(N[5]N[5,6]S)(C[6]C[6]CH)(H){1|O<1>,2|C<3>,2|H<1>,2|O<2>}	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	120.5180	0.000	1	120.5180	0.000	1	120.5180	0.000	1	120.5180	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:3:4:1:	3:4:1:1:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,5,6]-4:N[5]-3:C[6]-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(SCOO)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]S)(C[6]C[6]HH)(H)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(SCOO){2|C<3>,3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]S)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	118.3550	0.000	1	118.3550	0.000	1	118.3550	0.000	1	118.3550	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|O<1>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.2560	0.000	1	123.2560	0.000	1	121.6075	5.435	2	121.6075	5.435	2	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(SC[6a]OO)	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(SC[6a]OO){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]N[5]C)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|N<3>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.9590	0.000	1	119.9590	0.000	1	121.6075	5.435	2	121.6075	5.435	2	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:3:4:	4:4:3:1:	3:4:1:1:	C[5,6]-4:P[5]-3:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]P[5]S)(H)	S(N[5]C[5,6]P[5])(CF3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]N[5]N)(SCOO){1|S<4>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(N[5]P[5]S)(H){1|C<4>,1|N<3>,1|S<4>,4|H<1>}	S(N[5]C[5,6]P[5])(CF3)(O)2	122.8540	3.520	3	122.8540	12.391	3	122.8540	12.391	3	122.8540	12.391	3	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:2:	4:4:3:1:	3:3:1:1:	C[5,6]-4:S-4:O[5]-2:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	C[5,6](C[5,6]C[5]C[6]Br)(C[6]C[6]HH)(N[5]O[5]S)(H)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]Br)(C[6]C[6]HH)(N[5]O[5]S)(H){1|C<4>,6|H<1>}	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	116.1200	0.000	1	116.1200	0.000	1	115.8107	3.231	4	115.8107	3.231	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:2:	4:4:3:1:	3:3:1:1:	C[5,6]-4:S-4:O[5]-2:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]O[5]S)(H)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]O[5]S)(H){1|C<4>,2|C<3>,3|H<1>}	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	116.1980	0.000	1	115.7077	4.783	3	115.8107	3.231	4	115.8107	3.231	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:2:	4:4:3:1:	3:3:1:1:	C[5,6]-4:S-4:O[5]-2:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]O[5]S)(H)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]O[5]S)(H){3|C<3>,3|H<1>}	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	115.4625	3.034	2	115.7077	4.783	3	115.8107	3.231	4	115.8107	3.231	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:2:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:O[5,6]-2:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.0860	0.000	1	119.0860	0.000	1	119.0860	0.000	1	119.0860	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:C[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<2>,1|O<2>,2|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.3860	0.000	1	116.3860	0.000	1	116.3860	0.000	1	118.8227	4.554	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,3|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.5260	0.000	1	118.5260	0.000	1	119.6350	2.873	3	118.8227	4.554	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.7930	0.000	1	118.7930	0.000	1	119.6350	2.873	3	118.8227	4.554	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.5860	0.000	1	121.5860	0.000	1	119.6350	2.873	3	118.8227	4.554	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:3:3:2:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6]-3:C[6]-3:N[5]-3:O[5]-2:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[6]C[6]H)2(N[5]C[5]S)(O[5]C[5])	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5,6](C[6]C[6]H)2(N[5]C[5]S)(O[5]C[5]){1|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	125.4200	0.000	1	125.4200	0.000	1	125.4200	0.000	1	125.4200	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[3,6]C[5])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[5,6](C[5,6]C[3,6]C[5])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,2|O<2>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.4145	0.947	2	120.4145	0.896	2	119.1245	3.262	6	119.9436	4.654	9	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.8757	1.739	3	117.8757	3.024	3	119.1245	3.262	6	119.9436	4.654	9	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-3:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.2910	0.000	1	120.2910	0.000	1	119.1245	3.262	6	119.9436	4.654	9	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5a,6]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H){2|C<3>,2|C<4>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.2140	0.000	1	119.2140	0.000	1	120.7575	4.765	2	119.9436	4.654	9	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5a,6]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	122.3010	0.000	1	122.3010	0.000	1	120.7575	4.765	2	119.9436	4.654	9	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.2300	0.000	1	123.2300	0.000	1	123.2300	0.000	1	119.9436	4.654	9	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:O[6]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5]S)(O[6]C[6])(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5]S)(O[6]C[6])(H){2|C<4>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.8800	0.000	1	119.8800	0.000	1	119.8800	0.000	1	119.8800	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]O[5,6]C[5]2)(C[6]C[6]O)(N[5]C[5]S)(H){1|C<3>,1|C<4>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.9220	0.000	1	118.9220	0.000	1	119.4225	5.375	6	119.3144	4.561	7	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[6]C[6]H)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[6]C[6]H)(N[5]C[5]S)(H){1|C<3>,3|C<4>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.5226	2.577	5	119.5226	6.643	5	119.4225	5.375	6	119.3144	4.561	7	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]N)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|N<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]N)(N[5]C[5]S)(H){1|C<4>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.6660	0.000	1	118.6660	0.000	1	118.6660	0.000	1	119.3144	4.561	7	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3,5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO)	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){4|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.0920	0.000	1	124.0920	0.000	1	124.0920	0.000	1	124.0920	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){1|C<4>,2|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	122.1630	0.000	1	122.1630	0.000	1	122.1630	0.000	1	124.1510	1.813	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.5050	0.000	1	124.8137	0.085	3	124.8137	0.085	3	124.1510	1.813	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:3:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CH3){2|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.9680	0.167	2	124.8137	0.085	3	124.8137	0.085	3	124.1510	1.813	4	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:C[6]-4:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]S)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<2>,3|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]S)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]S){1|O<2>,3|C<3>,8|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	127.1940	0.000	1	127.1940	0.000	1	127.1940	0.000	1	127.1940	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3,5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[5,6](C[3,5,6]C[3,5]C[3,6]C[6a])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[3,5,6]C[3,5]C[3,6]C[6a])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.1000	0.000	1	121.1000	0.000	1	120.6350	0.432	2	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3,5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.1700	0.000	1	120.1700	0.000	1	120.6350	0.432	2	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3x6]-4:C[5,6,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[3x6]C[4x6]C[6,6]H)(C[5,6,6]C[5,6]C[6]2)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,5|C<4>}	C[5,6](C[3x6]C[4x6]C[6,6]H)(C[5,6,6]C[5,6]C[6]2)(N[5]C[5]S)(H){1|O<1>,2|C<3>,5|C<4>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.7903	1.429	3	121.7903	2.042	3	121.7903	2.042	3	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5,6,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[5,6](C[5,5,6,6]C[5,5,6]C[5,6,6]C[5])(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.2810	0.000	1	120.2810	0.000	1	120.2810	0.000	1	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.1450	0.000	1	120.1450	0.000	1	120.1450	0.000	1	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]HO)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,3|H<1>}	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]HO)(N[5]C[5]S)(H){1|N<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.0425	0.462	2	120.0425	0.213	2	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|F<1>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.6440	0.000	1	121.1649	2.400	7	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|N<3>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	123.5890	0.000	1	121.1649	2.400	7	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.7800	0.676	2	121.1649	2.400	7	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){2|C<4>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	122.4860	0.000	1	121.1649	2.400	7	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<2>,3|C<4>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.4375	0.153	2	121.1649	2.400	7	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6]HH)(N[5]C[5]S)(H){1|S<4>,2|C<4>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.2310	0.000	1	120.2310	0.000	1	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|O<1>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.6380	0.000	1	119.6380	0.000	1	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]N[6]H)(C[6]O[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,2|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[6]O[6]HH)(N[5]C[5]S)(H){1|C<3>,1|O<2>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.3560	0.000	1	120.6197	0.538	3	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[5]N[6]H)(C[6]O[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|O<2>,4|H<1>}	C[5,6](C[5,6]C[5]N[6]H)(C[6]O[6]HH)(N[5]C[5]S)(H){1|C<3>,1|O<2>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.2515	0.513	2	120.6197	0.538	3	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){2|O<2>,3|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.5452	1.378	5	121.2482	4.485	6	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]S)(H){4|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	124.7630	0.000	1	121.2482	4.485	6	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(H){1|C<3>,1|C<4>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.7050	0.000	1	119.7050	0.000	1	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO)	C[5,6](C[5,6]C[6,6a]O[5]H)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,6]C[6,6a]O[5]H)(C[6]C[6]HH)(N[5]C[5]S)(H){2|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.9320	0.000	1	121.9320	0.000	1	120.8679	2.169	22	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5,6]-4:P[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]O)(SC[6a]OO)	C[5,6](C[5,6]C[6,6]O[5]H)(C[6]O[6]HO)(N[5]P[5]S)(H)	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[6,6]O[5]H)(C[6]O[6]HO)(N[5]P[5]S)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	122.7690	0.000	1	122.7690	0.000	1	122.7690	0.000	1	120.9643	1.963	30	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:1:	3:4:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(N[5]C[5]S)(H)	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(N[5]C[5,6]C[5])(CH3)(O)2	120.1575	2.658	2	120.1575	7.065	2	120.1575	7.065	2	120.1575	7.065	2	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5,6]	S	4:4:4:	4:4:3:3:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[6]-4:C[6]-4:C[5]-3:N[5]-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(N[5]C[5]S)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|C<4>,5|H<1>}	C[5,6](C[6]C[6]HH)2(C[5]C[5]C)(N[5]C[5]S){2|C<4>,7|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	128.7970	0.000	1	128.7970	0.000	1	128.7970	0.000	1	128.7970	0.000	1	120.6297	6.893	88	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:2:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	N[5]-3:S[5]-2:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.8260	0.000	1	119.8260	0.000	1	119.8260	0.000	1	119.8260	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	3:3:2:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-3:N[5]-3:O-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(OC)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(OC)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.2380	0.000	1	117.2380	0.000	1	117.2380	0.000	1	117.2380	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[4,5]-3:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[4,5,6]C[6]H)(N[5]C[4,5]S)(H)2	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]C[4,5,6]C[6]H)(N[5]C[4,5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	117.6280	0.000	1	117.6280	0.000	1	117.6280	0.000	1	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,5a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5,5a]C[6a]H)(N[5]C[5,5a]S)(H)2	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]N[5,5a]C[6a]H)(N[5]C[5,5a]S)(H)2{4|C<3>}	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	118.2233	0.594	3	118.2233	0.353	3	118.6060	0.821	4	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,5a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5,5a]C[6a]H)(N[5]C[5,5a]S)(H)2	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]N[5,5a]C[6a]H)(N[5]C[5,5a]S)(H)2{1|N<2>,3|C<3>}	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	119.7540	0.000	1	119.7540	0.000	1	118.6060	0.821	4	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-3:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.8464	0.745	5	117.8464	0.555	5	117.8464	0.555	5	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]S)(H)2{1|C<4>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.1560	0.000	1	119.1560	0.000	1	117.4505	5.817	2	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{1|C<3>,1|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	115.7450	0.000	1	115.7450	0.000	1	117.4505	5.817	2	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]S)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	121.5710	0.000	1	121.5710	0.000	1	119.2770	10.525	2	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.9830	0.000	1	116.9830	0.000	1	119.2770	10.525	2	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	114.6310	0.000	1	115.0520	0.354	2	116.1593	3.856	3	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	115.4730	0.000	1	115.0520	0.354	2	116.1593	3.856	3	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(H)2	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	118.3740	0.000	1	118.3740	0.000	1	116.1593	3.856	3	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]S)(H)2{4|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	120.4710	0.000	1	120.4710	0.000	1	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(H)2{4|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	115.4170	0.000	1	115.4170	0.000	1	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.7357	1.234	3	117.9327	3.593	4	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	115.5240	0.000	1	117.9327	3.593	4	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.4330	0.000	1	116.4330	0.000	1	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.5240	0.000	1	119.5240	0.000	1	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(H)2{2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	113.8340	0.000	1	113.8340	0.000	1	117.4900	5.421	9	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.1420	0.000	1	116.1420	0.000	1	116.3125	0.558	4	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.3990	0.000	1	116.3990	0.000	1	116.3125	0.558	4	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|I<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|I<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.4510	0.000	1	115.4510	0.000	1	116.3125	0.558	4	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|N<2>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2580	0.000	1	117.2580	0.000	1	116.3125	0.558	4	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:3:1:1:	N[5,6,6]-3:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](N[5,6,6]C[5,6,6]C[6,6])(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]N[5,6,6]S)(H)2	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6,6]C[5,6,6]C[6,6])(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]N[5,6,6]S)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	120.3290	0.000	1	120.3290	0.000	1	120.3290	0.000	1	117.6165	3.362	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:1:1:	3:4:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SCOO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SCOO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2{3|C<3>}	S(N[5]C[5]2)(CH3)(O)2	116.0540	0.000	1	116.0540	0.000	1	116.0540	0.000	1	116.0540	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.8507	0.462	3	116.8507	0.214	3	116.6902	0.250	6	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.4120	0.000	1	116.4120	0.000	1	116.6902	0.250	6	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H){4|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.0190	0.000	1	116.0190	0.000	1	116.6902	0.250	6	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.1580	0.000	1	117.1580	0.000	1	116.6902	0.250	6	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	117.5403	1.635	3	117.5403	2.674	3	117.2687	2.078	4	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	116.4540	0.000	1	116.4540	0.000	1	117.2687	2.078	4	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[5]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCC)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2725	0.186	2	117.2725	0.035	2	117.2725	0.035	2	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:3:1:1:	N[5,6]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H)	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H){3|H<1>,4|C<3>}	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	115.1825	2.088	2	115.1825	4.360	2	115.1825	4.360	2	116.7233	1.417	14	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:3:1:	3:4:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[5]C[5]2)(H)	S(N[5]C[5,6a]C[5])(CH3)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(SCOO){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[5]C[5]2)(H){1|N<2>,1|N<3>,4|C<3>}	S(N[5]C[5,6a]C[5])(CH3)(O)2	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	116.0730	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(CF3)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(CF3)(H){1|C<4>,3|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	114.7690	0.000	1	114.7690	0.000	1	114.7690	0.000	1	118.0149	5.737	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CH3)(H){2|C<3>}	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	119.9140	1.078	2	119.9140	1.161	2	119.9140	1.161	2	118.0149	5.737	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.1070	0.000	1	119.1070	0.000	1	117.4253	6.495	3	118.0149	5.737	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	118.6760	0.000	1	118.6760	0.000	1	117.4253	6.495	3	118.0149	5.737	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	114.4930	0.000	1	114.4930	0.000	1	117.4253	6.495	3	118.0149	5.737	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	3:4:4:	4:3:4:1:	3:3:1:1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:N[5]-3:C[3]-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[3]C[3]2H)(H)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO){4|C<3>,4|H<1>}	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[3]C[3]2H)(H){2|C<3>,2|H<1>}	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	119.2310	0.000	1	119.2310	0.000	1	119.2310	0.000	1	118.0149	5.737	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:2:4:	4:3:3:1:	3:3:1:1:	C[5]-4:O[5]-2:S-4:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5]S)(H)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO){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]S)(H){1|C<4>,3|H<1>,4|C<3>}	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:2:4:	4:3:4:1:	3:4:1:1:	C[5]-4:N[5]-2:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(N[5]C[5])(SCOO)	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H)	S(N[5]C[5]N[5])(CH3)(O)2	N[5](C[5]C[5]CH)(N[5]C[5])(SCOO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H){1|C<3>}	S(N[5]C[5]N[5])(CH3)(O)2	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.1370	0.000	1	121.1370	0.000	1	121.1370	0.000	1	121.1370	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.4930	0.000	1	122.4930	0.000	1	122.4930	0.000	1	117.9145	41.925	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){2|C<3>}	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CH3)(H){4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	113.3360	0.000	1	113.3360	0.000	1	113.3360	0.000	1	117.9145	41.925	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.7530	0.000	1	117.7530	0.000	1	119.0610	3.422	2	118.7420	2.016	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){1|S<2>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|S<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3690	0.000	1	120.3690	0.000	1	119.0610	3.422	2	118.7420	2.016	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	3:4:3:1:	3:3:1:1:	C[5]-4:N[5]-3:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H){3|C<3>,4|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	118.1040	0.000	1	118.1040	0.000	1	118.1040	0.000	1	118.7420	2.016	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5]S)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8180	0.000	1	117.8180	0.000	1	117.8180	0.000	1	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.1860	0.000	1	116.1860	0.000	1	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3920	0.000	1	120.7445	0.839	2	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0970	0.000	1	120.7445	0.839	2	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]N)(SC[6a]OO)	C[5](C[5]C[6a]2N[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(SC[6a]OO){2|C<3>}	C[5](C[5]C[6a]2N[5])(N[5]C[5]S)(H)2{1|N<3>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2820	0.000	1	121.2820	0.000	1	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2{1|H<1>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7130	0.124	2	120.7130	0.015	2	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(H)2{1|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.4960	0.000	1	114.4960	0.000	1	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[5](C[5]S[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]S[5]CH)(N[5]C[5]S)(H)2{1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9490	0.000	1	118.9490	0.000	1	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2{1|N<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2490	0.000	1	120.2490	0.000	1	119.3419	5.842	9	119.1895	5.425	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]C)(SCOO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]C)(SCOO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>}	S(N[5]C[5]2)(CH3)(O)2	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6005	1.952	2	118.4777	4.214	3	117.7805	4.754	4	117.7805	4.754	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2320	0.000	1	118.4777	4.214	3	117.7805	4.754	4	117.7805	4.754	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.6890	0.000	1	115.6890	0.000	1	117.7805	4.754	4	117.7805	4.754	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CF3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO){1|Pd<4>,1|H<1>,1|N<3>,4|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,2|H<1>,5|C<3>}	S(N[5]C[5]2)(CF3)(O)2	119.3240	0.000	1	119.3240	0.000	1	119.3240	0.000	1	120.3500	2.105	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H){2|H<1>}	S(N[5]C[5]2)(CH3)(O)2	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	120.3500	2.105	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]I)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]I)(SC[6a]OO){1|I<1>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H){2|I<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	113.1740	0.000	1	113.1740	0.000	1	120.8068	21.712	6	120.8068	21.712	6	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]N)(SC[6a]OO)	C[5](C[5]N[5]CC)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]N)(SC[6a]OO){2|C<4>}	C[5](C[5]N[5]CC)(N[5]C[5]S)(CH3)(H){1|N<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0880	0.000	1	117.0880	0.000	1	120.8068	21.712	6	120.8068	21.712	6	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.1500	0.000	2	124.1500	0.000	2	120.8068	21.712	6	120.8068	21.712	6	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	C[5](C[5]N[5]HH)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(CHHO)(H){1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.8680	0.000	1	121.8680	0.000	1	120.8068	21.712	6	120.8068	21.712	6	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H){1|O<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.4110	0.000	1	124.4110	0.000	1	120.8068	21.712	6	120.8068	21.712	6	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:3:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-3:S-4:	C[5,5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5630	0.000	1	120.5630	0.000	1	120.5630	0.000	1	120.5630	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:3:3:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	122.9190	0.000	1	122.9190	0.000	1	122.9190	0.000	1	122.9190	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:4:3:1:	3:3:1:1:	C[5]-4:S-4:O[5]-2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]O[5]S)(H)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|O<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	116.5770	0.000	1	116.5770	0.000	1	116.5770	0.000	1	116.5770	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:4:3:3:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-4:N[5]-3:C-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CCH)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CCH){2|H<1>,3|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	125.6400	0.000	1	125.6400	0.000	1	125.6400	0.000	1	125.6400	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	3:4:3:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[5]-4:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CH3)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CH3){2|H<1>,3|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	127.0200	0.000	1	127.0200	0.000	1	127.0200	0.000	1	127.0200	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:O[5]-2:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]O[5]S)(H)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	117.8720	0.000	1	117.8720	0.000	1	117.8720	0.000	1	117.8720	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H){1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	118.5950	0.000	1	118.5950	0.000	1	117.9300	0.884	2	117.4437	0.715	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:1:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(CC[6a]HH)(H)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(CC[6a]HH)(H){1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	117.2650	0.000	1	117.2650	0.000	1	117.9300	0.884	2	117.4437	0.715	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:1:	3:3:1:1:	C[5]-4:S-4:O[5]-2:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CH)(SC[6a]OO)(O[5]C[5])	C[5](C[5]C[5]HH)(N[5]O[5]S)(CH3)(H)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(O[5]C[5]){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]O[5]S)(CH3)(H){1|C<3>,1|H<1>}	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	116.9575	0.562	2	116.9575	0.316	2	116.9575	0.316	2	117.4437	0.715	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:3:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:C-3:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC){1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	127.0910	0.000	1	127.0910	0.000	1	127.0910	0.000	1	127.0910	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:3:4:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[5]-4:N[5]-3:C-4:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3){1|C<3>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	121.8760	0.000	1	121.8760	0.000	1	121.8760	0.000	1	121.8760	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:2:	4:4:3:4:	3:3:1:1:	C[5]-4:S-4:N[5]-2:	C[3]-4:C[5]-4:N[5]-3:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5]C[3]C[5]C)(SC[6a]OO)(N[5]C[5])	C[5](C[3]C[3]O[3]C)(C[5]C[5]HH)(N[5]N[5]S)(CH3)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[3]C[5]C)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[5](C[3]C[3]O[3]C)(C[5]C[5]HH)(N[5]N[5]S)(CH3){1|C<3>,2|H<1>}	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	123.9440	2.953	2	123.9440	8.719	2	123.9440	8.719	2	123.9440	8.719	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6360	0.000	1	117.6360	0.000	1	117.6360	0.000	1	117.6360	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(CC3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(CC3)(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7445	0.170	2	120.7445	0.029	2	118.4500	4.522	5	118.4500	4.522	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.3230	0.000	1	117.3230	0.000	1	118.4500	4.522	5	118.4500	4.522	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.7190	0.515	2	116.7190	0.265	2	118.4500	4.522	5	118.4500	4.522	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:4:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO)	C[5](N[5]C[5,6]S)(O[5]C[5,6])(CH3)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[5](N[5]C[5,6]S)(O[5]C[5,6])(CH3)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	125.8230	0.000	1	125.8230	0.000	1	125.8230	0.000	1	123.8984	3.197	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(CH3)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(CH3)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.4570	0.000	1	123.5777	2.973	6	123.5777	2.973	6	123.8984	3.197	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(CH3)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(CH3)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.3160	2.596	3	123.5777	2.973	6	123.5777	2.973	6	123.8984	3.197	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:2:4:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](N[5]C[5]S)(O[5]C[5])(CH3)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(O[5]C[5])(CH3)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.0305	0.872	2	123.5777	2.973	6	123.5777	2.973	6	123.8984	3.197	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[3x5,6]O)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[3x5,6]O)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.9600	0.000	1	118.9600	0.000	1	118.1044	0.583	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[3x5]C)(N[5]C[5,5]S)(H)2{1|H<1>,3|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.8605	0.004	2	117.8605	0.000	2	118.1044	0.583	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.0800	0.000	1	117.0800	0.000	1	118.1044	0.583	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|C<3>}	C[5](C[5]C[5,5]C)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.7610	0.000	1	118.7610	0.000	1	118.1044	0.583	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5,6,6]O)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[5](C[5]C[5,5,6,6]O)(N[5]C[5,6]S)(H)2{1|H<1>,3|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.9250	0.000	1	120.9250	0.000	1	119.0540	8.079	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	115.2500	0.000	1	115.2500	0.000	1	119.0540	8.079	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	122.5140	0.000	1	122.5140	0.000	1	119.0540	8.079	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(H)2{1|H<1>,2|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.2905	1.098	2	118.2905	1.206	2	119.0540	8.079	5	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5]S)(H)2{1|C<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2110	0.000	1	119.2110	0.000	1	118.8729	3.194	8	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.2290	0.000	1	116.2290	0.000	1	118.8729	3.194	8	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{1|C<4>,1|S<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2150	2.796	2	118.2150	7.817	2	118.8729	3.194	8	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{1|C<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5180	0.301	2	119.7782	1.098	4	118.8729	3.194	8	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,5]C[5,5]C[5])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0385	1.008	2	119.7782	1.098	4	118.8729	3.194	8	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO)	C[5](C[5,6,6]C[5,3x6]C[6,6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6,6]C[5,3x6]C[6,6])(N[5]C[5]S)(H)2{2|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8270	0.000	1	119.8270	0.000	1	119.6373	0.169	3	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO)	C[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO){2|C<4>}	C[5](C[5,6,6]C[5,6,6]C[3x6])(N[5]C[5]S)(H)2{1|N<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5425	0.532	2	119.5425	0.284	2	119.6373	0.169	3	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2400	0.000	1	121.2400	0.000	1	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]2)(N[5]C[5]S)(H)2{3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8568	1.517	4	120.8568	2.303	4	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6,6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6,6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9070	0.000	1	120.9070	0.000	1	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5197	0.285	3	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|O<2>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6895	0.752	2	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6130	0.321	2	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{2|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2975	0.063	2	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0060	0.000	1	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.9820	0.000	1	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6965	1.278	2	118.8569	1.059	13	119.5113	2.076	19	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]S)(H)2{2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5480	0.566	2	118.5480	0.320	2	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|C<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1340	0.000	1	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4910	0.000	1	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1299	0.747	9	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|Cl<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8950	0.000	1	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{1|Si<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2820	0.291	4	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1871	1.207	20	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(H)2{2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7615	2.015	2	120.0811	1.096	38	120.0044	1.163	40	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6]C[6]2)(N[5]C[5]2)(O)2	119.9340	0.000	1	119.9340	0.000	1	119.9340	0.000	1	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5]C[5,5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6780	0.000	1	118.6780	0.000	1	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1785	0.672	2	118.8152	0.612	5	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5]C[5,6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5730	0.882	3	118.8152	0.612	5	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.5360	4.132	2	115.8138	8.110	5	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.8450	0.000	1	115.8138	8.110	5	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6480	0.000	1	115.8138	8.110	5	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	112.5040	0.000	1	115.8138	8.110	5	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9310	0.000	1	118.3660	0.638	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8010	0.000	1	118.3660	0.638	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2{3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.7080	0.000	1	118.1790	4.328	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[5]2)(N[5]C[5]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6500	0.000	1	118.1790	4.328	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4530	0.000	1	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7180	0.000	1	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7009	1.100	16	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1785	1.245	2	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3180	0.718	2	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2600	0.000	1	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5390	0.000	1	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7938	0.949	14	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1390	0.000	1	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5082	1.417	10	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1803	1.157	6	119.1017	1.863	55	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C[6])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2360	0.000	1	118.2360	0.000	1	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2840	0.000	1	120.0927	1.318	6	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3450	0.321	2	120.0927	1.318	6	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1850	0.000	1	120.0927	1.318	6	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1985	0.561	2	120.0927	1.318	6	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.8820	0.000	2	116.8820	0.000	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]Br)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	C[5](C[5]C[5]Br)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0720	0.000	1	118.0720	0.000	1	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9250	0.540	2	119.4790	0.743	3	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5870	0.000	1	119.4790	0.743	3	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]S)(H)2{1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0555	2.775	2	119.0555	7.703	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]S)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5]S)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.5440	0.147	2	115.5440	0.022	2	118.7790	2.883	87	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO)	C[5](N[5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](N[5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8090	0.000	1	119.8090	0.000	1	119.8090	0.000	1	119.1721	2.616	169	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)2	121.0860	0.000	1	119.7810	3.406	2	119.7810	3.406	2	119.7810	3.406	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)2	118.4760	0.000	1	119.7810	3.406	2	119.7810	3.406	2	119.7810	3.406	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H){1|C<4>,3|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.7300	0.000	1	118.7300	0.000	1	118.7300	0.000	1	119.8792	0.838	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5a]-3:N[5]-3:O[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5a]C[5a,6a]C[5a])(N[5]C[5]S)(O[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(N[5]C[5]S)(O[5]C[5])(H){1|N<3>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6740	0.000	1	120.6740	0.000	1	120.6740	0.000	1	119.8792	0.838	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.4660	0.201	2	120.4660	0.040	2	119.9973	0.679	3	119.8792	0.838	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0600	0.000	1	119.0600	0.000	1	119.9973	0.679	3	119.8792	0.838	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO)	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H)	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H){1|C<4>,3|C<3>,4|H<1>}	S(N[5]C[5,5]C[5])(CH3)(O)2	118.9950	0.000	1	118.9950	0.000	1	118.9950	0.000	1	117.9897	0.987	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:N[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(H){3|H<1>,4|C<3>}	S(N[5]C[5]2)(CH3)(O)2	117.0080	0.000	1	117.0080	0.000	1	117.0080	0.000	1	117.9897	0.987	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:2:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){3|H<1>,5|C<3>}	S(N[5]C[5]2)(CH3)(O)2	117.9660	0.000	1	117.9660	0.000	1	117.9660	0.000	1	117.9897	0.987	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-3:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.3300	0.000	1	121.3300	0.000	1	121.3300	0.000	1	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H){2|C<4>,4|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.4390	1.693	5	120.4390	2.868	5	120.4390	2.868	5	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2380	0.000	1	117.2380	0.000	1	117.2380	0.000	1	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<2>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4210	0.000	1	118.4210	0.000	1	118.4210	0.000	1	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H){3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5570	0.000	1	120.5570	0.000	1	120.6025	0.004	2	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(CCH)(H){3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6480	0.000	1	120.6480	0.000	1	120.6025	0.004	2	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8210	0.000	1	118.8210	0.000	1	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.5013	1.681	6	116.5013	2.827	6	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	119.0220	0.000	1	119.0220	0.000	1	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7780	0.000	1	122.7780	0.000	1	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.9370	0.000	1	120.8377	13.587	4	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|O<2>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.8180	0.000	1	120.8377	13.587	4	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2320	0.000	1	120.8377	13.587	4	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3640	0.000	1	120.8377	13.587	4	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){1|S<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0450	0.450	2	118.0450	0.202	2	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]I)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]I)(N[5]C[5]S)(H){1|Br<1>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1310	0.000	1	119.1310	0.000	1	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.6310	0.000	1	115.6310	0.000	1	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5280	0.567	2	118.2043	0.717	4	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8805	0.016	2	118.2043	0.717	4	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H){1|N<3>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2690	0.000	1	120.2690	0.000	1	118.4963	6.394	22	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.1240	0.000	1	121.1240	0.000	1	121.1240	0.000	1	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,7|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1520	0.000	1	119.1520	0.000	1	117.4337	2.607	3	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.9480	0.000	1	115.9480	0.000	1	117.4337	2.607	3	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){5|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2010	0.000	1	117.2010	0.000	1	117.4337	2.607	3	118.9092	5.500	36	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H)	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H){1|H<1>,2|C<4>}	S(N[5]C[5,5]C[5])(CC3)(O)2	118.5033	0.889	3	118.5033	0.789	3	118.5033	0.789	3	118.1588	0.618	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:C[6a]-3:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,5|C<3>}	S(N[5]C[5]2)(CH3)(O)2	117.6000	0.000	1	117.6000	0.000	1	117.6000	0.000	1	118.1588	0.618	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H){1|C<4>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)2	117.6840	0.000	1	117.6840	0.000	1	117.6840	0.000	1	118.1588	0.618	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:2:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:N[5]-3:N[5]-3:O[5]-2:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5])	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5]){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	126.0620	0.000	1	126.0620	0.000	1	126.0620	0.000	1	126.0620	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2{2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.0330	0.000	1	123.0330	0.000	1	123.0330	0.000	1	123.0330	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[3,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[3,5]O)(N[5]C[3,5]S)(CC[6a]HH)(H)	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	C[5](C[5]C[3,5]O)(N[5]C[3,5]S)(CC[6a]HH)(H){1|C<4>,2|H<1>}	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	122.1310	0.000	1	122.1310	0.000	1	122.1310	0.000	1	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]CH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCCH)(H){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3290	0.000	1	119.3290	0.000	1	117.5223	2.892	3	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]CH)2(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)2(SC[6a]OO){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CHHO)(H){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.9530	0.000	1	115.9530	0.000	1	117.5223	2.892	3	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2850	0.000	1	117.2850	0.000	1	117.5223	2.892	3	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.1280	0.000	1	123.1280	0.000	1	119.6498	13.858	10	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6460	0.000	1	120.6460	0.000	1	119.6498	13.858	10	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H){1|C<3>,1|H<1>,1|S<3>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	127.3050	0.000	1	127.3050	0.000	1	119.6498	13.858	10	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H){1|C<3>,1|H<1>,1|S<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.1090	0.000	1	123.1090	0.000	1	119.6498	13.858	10	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(CC3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]S)(CC3)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.1750	0.000	1	117.1750	0.000	1	119.6498	13.858	10	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0270	0.369	5	117.0270	0.136	5	119.6498	13.858	10	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)2(CC[6a]CH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO){1|S<4>,2|H<1>}	C[5](N[5]C[5]S)2(CC[6a]CH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2320	0.673	2	119.2320	0.453	2	119.2320	0.453	2	119.3538	9.976	16	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.9900	0.000	1	124.9900	0.000	1	123.2220	6.252	2	123.2220	6.252	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]C)(N[5]C[5]S)(CH3)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]C)(N[5]C[5]S)(CH3)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4540	0.000	1	121.4540	0.000	1	123.2220	6.252	2	123.2220	6.252	2	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:3:4:4:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-3:N[5]-3:C-4:C-4:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO)	C[5](C[5]N[5,5]O)(N[5]C[5,5]S)(CH3)2	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]N[5,5]O)(N[5]C[5,5]S)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	S(N[5]C[5,5]C[5])(CH3)(O)2	124.0270	0.000	1	124.0270	0.000	1	124.0270	0.000	1	124.0270	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.0600	0.000	1	118.7723	2.209	3	117.7732	3.055	5	118.0351	2.758	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,1|O<2>,2|C<3>,5|H<1>}	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.6285	0.138	2	118.7723	2.209	3	117.7732	3.055	5	118.0351	2.758	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[5](N[5]C[5,5]S)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	116.2745	0.561	2	116.2745	0.314	2	117.7732	3.055	5	118.0351	2.758	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,6]S)(C[5]C[5]CH)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|C<4>,5|H<1>}	C[5](N[5]C[5,6]S)(C[5]C[5]CH)(H)2{1|C<3>,2|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.4390	0.000	1	117.4390	0.000	1	118.6900	3.130	2	118.0351	2.758	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	N[5]-3:C[5]-4:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[5,6]S)(C[5]O[5]HH)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](N[5]C[5,6]S)(C[5]O[5]HH)(H)2{2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.9410	0.000	1	119.9410	0.000	1	118.6900	3.130	2	118.0351	2.758	7	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)(CC[6a]HH)(O[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6980	0.000	1	119.6980	0.000	1	119.0935	0.731	2	119.3410	0.549	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)(CC[6a]CH)(O[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](N[5]C[5]S)(CC[6a]CH)(O[5]C[5])(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4890	0.000	1	118.4890	0.000	1	119.0935	0.731	2	119.3410	0.549	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	N[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO){2|H<1>}	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8360	0.000	1	119.8360	0.000	1	119.8360	0.000	1	119.3410	0.549	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5a]-3:C[5,6]-4:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO)	C[5](C[5a]C[5a,6a]C[5a])(C[5,6]O[5,6]O[6]C)(N[5]C[5,6]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5,6]O[5,6]O[6]C)(N[5]C[5,6]S)(H){1|N<3>,2|H<1>,4|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.4730	0.000	1	120.4730	0.000	1	120.4730	0.000	1	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5a]C[5]H)2(SC[6a]OO)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]C[5]H)2(SC[6a]OO){2|C<3>,2|N<3>,4|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2678	0.694	4	121.2678	0.482	4	121.2678	0.482	4	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0540	0.000	1	119.0540	0.000	1	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1650	0.000	1	120.0190	1.459	2	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8730	0.000	1	120.0190	1.459	2	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|N<3>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8855	0.699	2	119.1282	0.404	5	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,1|S<2>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5460	0.000	1	119.1282	0.404	5	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6620	0.317	2	119.1282	0.404	5	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7420	0.000	1	119.0680	0.909	2	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3940	0.000	1	119.0680	0.909	2	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(H){1|N<3>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1280	0.000	1	119.1280	0.000	1	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9803	0.556	3	119.2743	2.444	6	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5640	0.000	1	119.2743	2.444	6	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5705	2.249	2	119.2743	2.444	6	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.0475	0.129	2	117.7610	8.817	3	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.1880	0.000	1	117.7610	8.817	3	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.9540	0.000	1	117.9540	0.000	1	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|F<1>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.1240	0.710	2	121.2247	2.678	3	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|F<1>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4260	0.000	1	121.2247	2.678	3	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7655	1.647	2	118.7655	2.712	2	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|O<2>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6780	0.000	1	118.6780	0.000	1	119.2134	2.464	27	119.5096	2.619	32	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-3:C[5]-4:N[5]-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO)	C[5](C[5]N[5]O[5])(C[5]C[5]HH)(N[5]C[5]S)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO){1|N<3>,1|O<2>,4|H<1>}	C[5](C[5]N[5]O[5])(C[5]C[5]HH)(N[5]C[5]S)(H){1|Si<5>,2|C<4>,4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	118.9980	0.000	1	118.9980	0.000	1	118.9980	0.000	1	118.9980	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(CH3)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(CH3){1|O<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	124.2140	0.000	2	124.2140	0.000	2	124.3605	0.248	4	124.3605	0.248	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.0810	0.000	1	125.0810	0.000	1	124.3605	0.248	4	124.3605	0.248	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:3:4:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.9330	0.000	1	123.9330	0.000	1	124.3605	0.248	4	124.3605	0.248	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	3:4:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C-4:N[5]-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	126.5760	0.000	1	126.5760	0.000	1	126.5760	0.000	1	126.5760	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:2:1:1:	C[4,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:O-1:	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(SO3)	C[5](C[5]C[6a]C[5]H)(N[5]C[4,5]S)(H)2	S(N[5]C[4,5]C[5])(OC)(O)2	N[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)(SO3){1|C<3>,1|C<4>,7|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[4,5]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[5]C[4,5]C[5])(OC)(O)2	118.9835	1.585	2	118.9835	2.511	2	118.9835	2.511	2	119.0447	1.267	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:2:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:O-2:O-1:O-1:	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3)	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(OC)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SO3){1|C<3>,2|C<4>,7|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(OC)(O)2	119.1670	0.000	1	119.1670	0.000	1	119.1670	0.000	1	119.0447	1.267	3	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[3x5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[3x5]HH)(N[5]C[3x5]S)(H)2	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[5](C[5]C[3x5]HH)(N[5]C[3x5]S)(H)2{1|C<4>,1|N<3>,2|C<3>}	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	120.7460	0.000	1	120.7460	0.000	1	120.7460	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,1|O<2>,2|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	115.3660	0.000	1	115.3660	0.000	1	115.3660	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.8930	0.000	1	120.8930	0.000	1	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2{1|H<1>,2|C<4>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	117.7790	0.000	1	117.7790	0.000	1	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.4370	0.000	1	121.4370	0.000	1	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.5030	1.411	2	118.5030	1.992	2	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C[5a]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5,5]C[5a]H)(N[5]C[5,5]S)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	116.6125	1.125	2	116.6125	1.266	2	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	122.6900	0.000	1	121.1020	1.926	5	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.2807	1.093	3	121.1020	1.926	5	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2{1|H<1>,1|N<3>,1|O<2>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.9780	0.000	1	121.1020	1.926	5	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.2660	1.747	2	119.8157	1.348	9	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|H<1>,2|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.5790	0.000	1	119.8157	1.348	9	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.5383	0.554	6	119.8157	1.348	9	119.7234	3.087	21	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6]S)(H)2	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|H<1>,6|C<4>}	C[5](C[5,6]C[5,4x6]C[6]C)(N[5]C[5,6,6]S)(H)2{3|H<1>,4|C<4>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	116.1130	0.000	1	116.1130	0.000	1	118.7525	13.934	2	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6,6]S)(H)2	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6,6]S)(H)2{1|C<3>,1|H<1>,4|C<4>}	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	121.3920	0.000	1	121.3920	0.000	1	118.7525	13.934	2	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]S)(H)2{2|C<4>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.4050	0.000	1	117.9035	4.509	2	117.2107	3.695	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]S)(H)2{1|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.4020	0.000	1	117.9035	4.509	2	117.2107	3.695	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5](C[3,5]C[3,5,6]C[3,6]C)(N[5]C[5,6]S)(H)2{2|H<1>,3|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	115.8250	0.000	1	115.8250	0.000	1	117.2107	3.695	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]S)(H)2{1|H<1>,2|C<3>,3|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	113.8910	0.000	1	113.8910	0.000	1	116.0020	8.913	2	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]S)(H)2{1|O<2>,2|C<4>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.1130	0.000	1	118.1130	0.000	1	116.0020	8.913	2	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,5|C<4>}	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,6]S)(H)2{1|C<3>,3|C<4>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	113.8370	1.222	3	113.8370	1.492	3	117.7004	12.215	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.3250	0.000	1	117.3250	0.000	1	117.7004	12.215	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|N<2>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]S)(H)2{1|C<3>,1|C<4>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.9180	0.000	1	116.9180	0.000	1	117.7004	12.215	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5,6]S)(H)2{1|O<2>,1|S<4>,2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	122.3010	0.675	2	122.3010	0.455	2	117.7004	12.215	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]S)(H)2{2|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.7290	0.000	1	119.4740	0.130	2	117.7004	12.215	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]S)(H)2{2|C<3>,5|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.2190	0.000	1	119.4740	0.130	2	117.7004	12.215	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]S)(H)2{1|H<1>,1|O<2>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.0990	0.000	1	118.0990	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.4915	1.981	2	120.4915	3.923	2	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]CC)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|H<1>,4|C<4>}	C[5](C[5]C[5,6]CC)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.1440	0.817	2	117.1440	0.668	2	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	120.7070	0.000	1	120.7070	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.8813	1.155	3	118.8813	1.335	3	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]FH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<4>,4|H<1>}	C[5](C[5]C[5,6]FH)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.7550	0.000	1	117.7550	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.6920	0.000	1	117.4294	3.373	5	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.8638	1.538	4	117.4294	3.373	5	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HO)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,6]HO)(N[5]C[5,6]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.0074	1.159	5	118.8131	1.830	8	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HO)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,2|O<2>,4|H<1>}	C[5](C[5]C[5,6]HO)(N[5]C[5,6]S)(H)2{1|C<4>,1|N<2>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.3630	0.000	1	118.8131	1.830	8	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HO)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|O<2>,4|H<1>}	C[5](C[5]C[5,6]HO)(N[5]C[5,6]S)(H)2{1|C<4>,1|N<3>,2|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.0525	2.406	2	118.8131	1.830	8	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<2>,3|C<3>,4|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{1|C<4>,1|S<2>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.2030	0.000	1	119.2030	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{1|H<1>,2|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.7430	0.000	1	116.7430	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5,6]CH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]N[5,6]CH)(N[5]C[5,6]S)(H)2{1|C<3>,1|H<1>,1|S<4>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	118.4130	0.000	1	118.4130	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	116.3430	0.000	1	116.3430	0.000	1	118.4011	2.527	27	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.0680	0.000	1	115.0680	0.000	1	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.3520	0.000	1	115.3520	0.000	1	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(H)2{1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.3590	0.000	1	118.2457	6.425	3	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6890	0.593	2	118.2457	6.425	3	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.3190	0.000	1	115.3190	0.000	1	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]2C[3])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){3|C<4>}	C[5](C[3,5]C[3,5]2C[3])(N[5]C[5]S)(H)2{4|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2995	1.859	2	119.2995	3.456	2	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|H<1>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]2)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8515	1.463	4	120.8515	2.141	4	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9250	0.000	1	119.7684	1.734	11	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{1|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6660	0.672	2	119.7684	1.734	11	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8490	0.000	1	119.7684	1.734	11	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.1540	0.000	1	119.7684	1.734	11	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){3|C<4>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1987	1.567	6	119.7684	1.734	11	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7720	0.000	1	119.3410	0.556	10	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3190	0.000	1	119.3410	0.556	10	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.1610	0.000	1	119.3410	0.556	10	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4487	0.391	3	119.3410	0.556	10	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|H<1>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4530	1.006	4	119.3410	0.556	10	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(H)2{3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8640	0.000	1	120.8640	0.000	1	119.2414	3.398	34	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0590	0.000	1	119.1866	0.492	8	118.8601	1.390	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7995	0.462	2	119.1866	0.492	8	118.8601	1.390	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9200	0.074	2	119.1866	0.492	8	118.8601	1.390	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7840	0.000	1	119.1866	0.492	8	118.8601	1.390	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,3|C<3>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6055	0.501	2	119.1866	0.492	8	118.8601	1.390	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{2|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.2480	0.000	1	116.2480	0.000	1	118.8601	1.390	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO)	C[5](C[3x5]C[5,5]2C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[3x5]C[5,5]2C[5])(N[5]C[5]S)(H)2{1|C<3>,1|N<3>,3|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	114.4480	0.000	1	114.4480	0.000	1	114.0593	0.155	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO)	C[5](C[3x5]C[5,6a]C[5,5]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[3x5]C[5,6a]C[5,5]2)(N[5]C[5]S)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	113.8650	0.287	2	113.8650	0.082	2	114.0593	0.155	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[4,5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO)	C[5](C[4,5,5]C[4,5]2O[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[4,5,5]C[4,5]2O[5])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.9270	0.000	1	117.9270	0.000	1	117.9270	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[4,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO)	C[5](C[4,5]C[4,5,5]C[4]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	C[5](C[4,5]C[4,5,5]C[4]H)(N[5]C[5]S)(H)2{1|O<2>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8030	0.000	1	118.8030	0.000	1	118.5363	1.163	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[4,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4,5]HH)2(SC[6a]OO)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0883	1.232	4	118.5030	1.318	8	118.5363	1.163	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[4,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4,5]HH)2(SC[6a]OO)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1840	0.000	1	118.5030	1.318	8	118.5363	1.163	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[4,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[4,5]HH)2(SC[6a]OO)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(H)2{2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8290	1.265	3	118.5030	1.318	8	118.5363	1.163	9	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,3x6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO)	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,3x6]C[5,6,6]C[6,6]2)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5340	0.000	1	120.5340	0.000	1	120.5340	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,5|C<3>}	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2920	0.000	1	117.2920	0.000	1	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.7400	0.000	1	121.7400	0.000	1	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]C[6a])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,3|C<3>}	C[5](C[5,5,6]C[3x5,6]C[5,6]C[6a])(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7665	1.160	2	118.7665	1.346	2	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.8185	0.783	2	121.8185	0.613	2	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8250	1.607	2	120.4760	1.656	3	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7780	0.000	1	120.4760	1.656	3	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,5,6]C[5,5]C[5,6]C[6])(N[5]C[5]S)(H)2{2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9670	0.000	1	120.9670	0.000	1	120.2597	2.914	10	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|N<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9493	0.695	7	118.8819	0.451	8	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4100	0.000	1	118.8819	0.451	8	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7750	0.000	1	119.7750	0.000	1	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(H)2{3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.7985	0.590	2	117.7985	0.349	2	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5]2O[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5]2O[5])(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9530	0.000	1	118.9530	0.000	1	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5]3)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,5]C[5]3)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.9530	0.000	1	122.9530	0.000	1	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.9110	0.000	1	121.0041	5.155	7	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.9225	0.255	2	121.0041	5.155	7	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2810	0.000	1	121.0041	5.155	7	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6640	0.453	2	121.0041	5.155	7	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]S)(H)2{2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6640	0.000	1	121.0041	5.155	7	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9970	0.000	1	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2020	0.000	1	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9140	0.000	1	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2910	0.000	1	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,1|N<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6354	1.682	8	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5740	0.000	1	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6757	0.784	3	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.0400	0.000	1	119.4193	1.988	17	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(H)2{3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0748	0.434	6	119.0748	0.188	6	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2945	1.360	2	119.2945	1.849	2	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]O[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(N[5]C[5]S)(H)2{2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7570	0.000	1	119.1275	0.793	2	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[5](C[5,5]C[5,5]O[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,5]O[5]C)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4980	0.000	1	119.1275	0.793	2	119.5060	2.356	47	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4592	1.047	4	117.6834	2.020	18	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2390	0.000	1	117.6834	2.020	18	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|N<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8645	0.798	2	117.6834	2.020	18	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.6893	1.441	8	117.6834	2.020	18	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1020	0.000	1	117.6834	2.020	18	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{3|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.9405	0.556	2	117.6834	2.020	18	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<2>,1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8900	0.000	1	118.4280	0.957	3	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6970	1.216	2	118.4280	0.957	3	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2{3|C<4>,7|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.9710	0.000	1	116.9710	0.000	1	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2{1|N<3>,2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.6650	0.185	2	121.4726	1.413	5	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3443	1.657	3	121.4726	1.413	5	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[3,6]C[5,6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[3,6]C[5,6]H)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0640	0.000	1	119.0640	0.000	1	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5660	0.000	1	119.2010	2.356	3	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4260	0.000	1	119.2010	2.356	3	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]2H)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6110	0.000	1	119.2010	2.356	3	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8923	1.249	3	118.8923	1.561	3	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8890	0.000	1	120.8276	1.548	5	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2{2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3780	1.205	2	120.8276	1.548	5	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2465	0.161	2	120.8276	1.548	5	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<2>,1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2830	0.000	1	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1972	1.056	5	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0730	0.000	1	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4590	0.000	1	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7688	1.535	5	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5890	1.875	2	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5379	0.944	7	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9953	0.403	3	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0510	1.063	4	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8145	1.180	2	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|O<2>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9710	0.000	1	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1040	1.509	4	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.6165	0.337	2	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5550	0.956	2	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9085	1.179	2	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7775	2.321	2	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1247	1.016	3	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(H)2{2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3067	0.735	3	119.5761	2.038	50	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0272	0.735	4	120.0272	0.540	4	119.2937	2.760	93	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[5a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	116.4500	0.000	1	116.4500	0.000	1	116.4500	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6]OO){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	S(C[6]C[6]2)(N[5]C[5]2)(O)2	118.8730	0.000	1	118.8730	0.000	1	119.7505	1.540	2	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6]OO){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6]C[6]2)(N[5]C[5]2)(O)2	120.6280	0.000	1	120.6280	0.000	1	119.7505	1.540	2	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6030	0.000	1	119.6030	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7925	1.592	2	119.7925	2.534	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6670	0.802	2	119.2737	1.426	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.4870	0.000	1	119.2737	1.426	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.7300	0.000	2	117.7300	0.000	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.4400	0.251	3	115.4400	0.063	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.6770	0.000	1	121.6520	2.101	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6270	0.000	1	121.6520	2.101	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5250	0.000	1	118.0300	1.265	6	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5333	1.241	3	118.0300	1.265	6	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|Cl<1>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{2|Cl<1>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0275	0.476	2	118.0300	1.265	6	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2{1|Br<1>,1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4230	0.000	1	118.4230	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CS)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5]C[5]CS)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1140	0.000	1	119.1140	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]FH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,3|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.3750	0.000	1	116.3750	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	123.6740	0.000	1	123.6740	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4720	0.000	1	118.4107	4.555	35	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.2720	0.000	1	118.4107	4.555	35	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1090	0.000	1	118.4107	4.555	35	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5615	0.221	2	118.4107	4.555	35	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0283	2.593	15	118.4107	4.555	35	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5983	1.653	15	118.4107	4.555	35	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|Br<1>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6710	0.000	1	116.6047	3.509	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<4>,1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.5715	0.783	2	116.6047	3.509	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]2C[5])(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]C[6a]2C[5])(N[5]C[5]S)(H)2{1|C<4>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.0000	0.000	1	123.0000	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8970	0.000	1	117.8970	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.3780	0.000	1	117.4004	0.569	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|C<4>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.4060	0.871	4	117.4004	0.569	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7560	0.065	2	118.7560	0.004	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO)	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4080	0.000	1	119.4080	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.1250	0.000	1	118.1250	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO)	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO){2|H<1>}	C[5](C[5]S[5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0410	0.000	1	117.0410	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]2H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]2H)(N[5]C[5]S)(H)2{1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5762	0.615	5	118.5762	0.378	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.4320	0.000	1	119.3722	3.485	19	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7745	3.726	2	119.3722	3.485	19	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7502	1.246	14	119.3722	3.485	19	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.2370	0.000	1	119.3722	3.485	19	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.3510	0.000	1	119.3722	3.485	19	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0810	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4680	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7721	1.239	12	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3194	0.550	5	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3840	0.935	5	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2490	2.083	2	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|N<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8400	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.9200	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<1>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8460	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9680	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5880	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.9200	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9669	1.009	10	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6160	0.000	1	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|Si<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5145	0.230	2	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6002	1.097	14	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0445	0.046	2	119.5036	1.399	61	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]CO)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5970	0.000	1	118.5970	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(H)2{1|C<3>,3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0110	0.000	1	117.0110	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1300	0.000	1	119.6869	1.310	7	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6130	1.235	6	119.6869	1.310	7	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1140	0.000	1	120.3995	0.163	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6850	0.000	1	120.3995	0.163	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9640	0.000	1	119.5946	0.787	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7780	0.000	1	119.5946	0.787	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3520	0.000	1	119.5946	0.787	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8940	0.000	1	119.5946	0.787	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9850	0.000	1	119.5946	0.787	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]SiH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<3>,2|H<1>}	C[5](C[5]C[5]SiH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.3250	0.000	1	118.6337	1.295	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[5]SiH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<4>,2|H<1>}	C[5](C[5]C[5]SiH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2880	0.143	2	118.6337	1.295	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(H)2{2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7410	0.000	1	119.7410	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5980	0.000	1	119.9420	0.447	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9660	0.000	1	119.9420	0.447	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(H)2{1|Si<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2620	0.000	1	119.9420	0.447	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(H)2{3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8210	0.201	2	120.8210	0.040	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6460	0.000	1	118.6460	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8700	0.000	1	120.4373	2.048	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2210	1.953	2	120.4373	2.048	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,4|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|C<2>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8530	2.824	3	119.9330	8.703	4	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|C<3>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(H)2{1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.1730	0.000	1	119.9330	8.703	4	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8150	0.000	1	119.1980	1.968	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3895	0.122	2	119.1980	1.968	3	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]FH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5]FH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8075	0.493	2	118.8075	0.243	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|Br<1>,1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.5300	0.000	1	119.0612	1.357	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3200	0.188	2	119.0612	1.357	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2340	0.000	1	119.0612	1.357	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9020	0.000	1	119.0612	1.357	5	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,5|C<3>}	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(H)2{1|C<2>,1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.4380	0.000	1	123.4380	0.000	1	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2270	0.000	1	119.1320	0.018	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(H)2{1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0370	0.000	1	119.1320	0.018	2	119.0878	2.993	204	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(N[5]C[5]2)(NCH)(O)2	116.9090	0.000	1	116.9090	0.000	1	121.0543	15.754	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:N-3:O-1:O-1:	N[5](C[5]C[5]HH)2(SNOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(NC[6a]H)(O)2	N[5](C[5]C[5]HH)2(SNOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{4|H<1>}	S(N[5]C[5]2)(NC[6a]H)(O)2	123.1270	2.394	2	123.1270	5.732	2	121.0543	15.754	3	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:O-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)(O)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)(O){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7760	0.000	1	122.7760	0.000	1	122.7760	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:3:1:1:	In[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[5,5]HH)(N[5]In[5,5]S)(H)2	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>}	C[5](C[5]N[5,5]HH)(N[5]In[5,5]S)(H)2{1|N<3>,3|C<4>}	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	119.6210	0.000	1	119.6210	0.000	1	119.6210	0.000	1	119.1095	3.398	485	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(CC3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO){2|C<4>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,5]S)(H)2{1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	S(N[5]C[5,5]C[5])(CC3)(O)2	122.6560	0.000	1	122.6560	0.000	1	122.6560	0.000	1	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2	S(N[5]C[5,5]C[5])(CH3)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	S(N[5]C[5,5]C[5])(CH3)(O)2	117.5180	0.000	1	117.5180	0.000	1	117.5180	0.000	1	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2	S(N[5]C[5,6]C[5])(CH3)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(H)2{2|C<4>,2|H<1>}	S(N[5]C[5,6]C[5])(CH3)(O)2	116.6985	0.165	2	116.6985	0.027	2	116.6985	0.027	2	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SCOO)	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3,5]HH)2(SCOO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(H)2{5|H<1>}	S(N[5]C[5]2)(CH3)(O)2	118.2010	0.000	1	118.2010	0.000	1	118.2030	0.000	2	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[3,5]HH)2(SCOO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3,5]HH)2(SCOO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(H)2{1|C<3>,4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	118.2050	0.000	1	118.2050	0.000	1	118.2030	0.000	2	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]S)(H)2{1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	S(N[5]C[5]2)(CH3)(O)2	120.7750	0.000	1	120.7750	0.000	1	120.7750	0.000	1	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO)	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SCOO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	121.5860	0.000	1	121.5860	0.000	1	121.5860	0.000	1	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	S(N[5]C[5]2)(CH3)(O)2	119.6370	0.000	1	119.6370	0.000	1	120.1570	0.541	2	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO)	C[5](C[5,5]C[5]3)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5]3)(N[5]C[5]S)(H)2{1|C<4>,1|O<1>,2|C<3>,5|H<1>}	S(N[5]C[5]2)(CH3)(O)2	120.6770	0.000	1	120.6770	0.000	1	120.1570	0.541	2	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO){2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(H)2{1|C<4>,1|H<1>,2|C<3>}	S(N[5]C[5]2)(CH3)(O)2	117.7540	0.000	1	117.7540	0.000	1	120.6163	2.846	9	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SCOO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5]C[5,5]CH)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5]2)(CH3)(O)2	122.6460	0.000	1	122.6460	0.000	1	120.6163	2.846	9	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SCOO){1|N<3>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(CH3)(O)2	119.5470	0.000	1	119.5470	0.000	1	120.6163	2.846	9	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	S(N[5]C[5]2)(CH3)(O)2	120.7050	1.931	3	120.7050	3.728	3	120.6163	2.846	9	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(H)2{1|C<4>,3|H<1>}	S(N[5]C[5]2)(CC3)(O)2	120.4240	0.000	1	120.4240	0.000	1	120.6163	2.846	9	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]HH)2(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2	S(N[5]C[5]2)(CC[6a]HH)(O)2	N[5](C[5]C[5]HH)2(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{4|H<1>}	S(N[5]C[5]2)(CC[6a]HH)(O)2	121.5305	0.354	2	121.5305	0.126	2	120.6163	2.846	9	119.9052	3.957	19	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:O-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(OH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(OH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5125	1.662	2	120.5125	2.764	2	121.0436	1.737	5	121.0436	1.737	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:O-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.0785	0.680	2	122.0785	0.462	2	121.0436	1.737	5	121.0436	1.737	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:2:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:O-2:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0360	0.000	1	120.0360	0.000	1	121.0436	1.737	5	121.0436	1.737	5	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:2:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:O-2:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(OC)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(OC)(H){1|O<1>,2|C<4>,3|H<1>}	S(N[5]C[5]2)(CH3)(O)2	122.0940	0.000	1	122.0940	0.000	1	122.0940	0.000	1	122.0940	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[4,5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]N[4,5]CH)(C[6a]C[6a]2)(N[5]C[4,5]S)(H)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO){3|H<1>,4|C<3>}	C[5](C[5]N[4,5]CH)(C[6a]C[6a]2)(N[5]C[4,5]S)(H){1|C<4>,3|C<3>,3|H<1>}	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	119.4450	0.000	1	119.4450	0.000	1	119.4450	0.000	1	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	118.9250	0.000	1	118.9250	0.000	1	119.7148	0.379	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|Br<1>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.6550	0.000	1	119.9123	0.246	4	119.7148	0.379	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	119.9470	0.796	2	119.9123	0.246	4	119.7148	0.379	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	120.1000	0.000	1	119.9123	0.246	4	119.7148	0.379	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){2|C<3>,2|C<4>,4|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	119.9410	0.000	1	119.9410	0.000	1	118.8270	2.482	2	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[5]N[5,6]CH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	C[5](C[5]N[5,6]CH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|C<4>,3|C<3>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	117.7130	0.000	1	117.7130	0.000	1	118.8270	2.482	2	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){2|C<3>,7|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5370	0.000	1	117.5370	0.000	1	117.5370	0.000	1	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3x5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,5|C<3>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,5|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.2680	0.000	1	121.2680	0.000	1	121.2680	0.000	1	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Br<1>,1|C<4>,1|O<2>,3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.7460	0.000	1	117.7460	0.000	1	117.7460	0.000	1	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,2|O<2>,3|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,2|O<2>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.2640	0.000	1	116.2640	0.000	1	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,3|H<1>,6|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.9990	0.000	1	116.3175	0.929	2	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.6360	0.000	1	116.3175	0.929	2	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.9540	0.000	1	121.0527	9.368	3	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|S<2>,3|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1020	3.649	2	121.0527	9.368	3	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<2>,5|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7720	4.482	2	120.7720	20.085	2	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.0140	0.000	1	123.0140	0.000	1	119.6239	11.645	9	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCH)(H){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.2580	0.000	1	122.2580	0.000	1	122.2580	0.000	1	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|O<2>,4|C<3>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9190	0.000	1	119.9190	0.000	1	120.6684	8.531	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,3|C<3>,7|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7770	0.000	1	120.8558	11.141	4	120.6684	8.531	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,3|C<3>,7|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6945	2.169	2	120.8558	11.141	4	120.6684	8.531	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){4|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	125.2570	0.000	1	120.8558	11.141	4	120.6684	8.531	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){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]C[5]S)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.0220	0.573	2	117.1360	2.732	4	117.8852	4.856	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<2>,2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.2500	1.704	2	117.1360	2.732	4	117.8852	4.856	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8820	0.000	1	120.8820	0.000	1	117.8852	4.856	5	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CCH)(H){1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7200	0.000	1	119.7200	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8900	0.000	1	119.8900	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2555	0.472	2	119.2555	0.222	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrC)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7000	0.000	1	122.7000	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.7910	0.000	1	117.7910	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.3241	1.087	8	117.3241	1.182	8	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7640	0.871	2	118.7640	0.759	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){1|C<3>,1|S<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.3030	0.000	1	120.6428	7.806	4	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.0893	3.242	3	120.6428	7.806	4	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4360	0.000	1	121.4360	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.3380	0.000	1	120.4005	1.758	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4630	0.000	1	120.4005	1.758	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(H){2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.7900	0.000	1	122.7900	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHN)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHN)(H){2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.4585	0.822	2	116.4585	0.676	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H){2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9020	0.000	1	119.9020	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.9195	2.625	2	118.9195	6.893	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.1230	0.000	1	116.1230	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H){1|C<3>,1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2560	0.000	1	120.5255	0.145	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7950	0.000	1	120.5255	0.145	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2085	0.353	2	119.2085	0.125	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.1250	0.000	1	117.1250	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8210	0.000	1	120.1105	1.010	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4000	0.000	1	120.1105	1.010	2	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]C)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]C)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.8530	0.000	1	117.8530	0.000	1	119.0468	4.093	38	119.2412	5.061	69	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<3>,2|H<1>}	S(N[5]C[5]2)(CC3)(O)2	119.3220	0.000	1	119.3220	0.000	1	119.2223	0.649	4	119.2223	0.649	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	119.1890	0.983	3	119.1890	0.967	3	119.2223	0.649	4	119.2223	0.649	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2{1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4910	0.000	1	119.4910	0.000	1	118.6889	1.889	7	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2{1|H<1>,2|C<4>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.1170	0.000	1	117.1170	0.000	1	118.6889	1.889	7	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,2|O<2>,3|C<3>}	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2{1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.5870	0.000	1	116.5870	0.000	1	118.6889	1.889	7	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2{1|C<4>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2100	1.250	2	119.2100	1.563	2	118.6889	1.889	7	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2{1|C<3>,1|S<4>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6035	0.159	2	119.6035	0.025	2	118.6889	1.889	7	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2{1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9200	0.000	1	120.9200	0.000	1	120.9200	0.000	1	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4880	0.000	1	119.4880	0.000	1	122.3150	7.433	3	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.7285	1.696	2	123.7285	2.878	2	122.3150	7.433	3	119.8806	5.500	11	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:3:3:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-3:C-3:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO){1|H<1>,3|C<3>}	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	S(N[5]C[5]2)(CH3)(O)2	120.2750	0.000	1	120.2750	0.000	1	120.2750	0.000	1	120.2750	0.000	1	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H){1|N<3>,2|H<1>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.0900	0.000	1	121.4645	0.281	2	121.4645	0.281	2	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]S)(CHHN)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	121.8390	0.000	1	121.4645	0.281	2	121.4645	0.281	2	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]S)(CCHH)(H)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]S)(CCHH)(H){2|C<3>,3|H<1>}	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	121.1950	0.000	1	121.1950	0.000	1	121.1950	0.000	1	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]S)(CH3)(H){3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.0310	0.000	1	120.0310	0.000	1	119.2723	4.256	10	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CF3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CF3)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5290	0.000	1	120.5290	0.000	1	119.2723	4.256	10	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|O<2>,2|H<1>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHHO)(H){3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5740	0.065	2	117.5740	0.004	2	119.2723	4.256	10	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)2(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]S)(CH3)(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6303	2.105	3	118.6303	4.433	3	119.2723	4.256	10	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CH)2(SC[6a]OO)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CF3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)2(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CF3)(H){1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3747	2.884	3	120.3747	8.316	3	119.2723	4.256	10	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO)	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3900	0.698	3	120.3900	0.488	3	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7930	0.000	1	120.7930	0.000	1	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(CC[6a]HH)(H){3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.1980	0.000	1	121.1980	0.000	1	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.3133	0.845	3	121.6845	2.058	4	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H){3|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7980	0.000	1	121.6845	2.058	4	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0540	0.854	2	118.0540	0.730	2	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,5]C[5]3)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[5]3)(N[5]C[5]S)(CC[6a]HH)(H){1|O<1>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2300	0.000	1	119.2300	0.000	1	120.4364	2.512	12	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.4260	0.000	1	119.2660	0.051	2	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1060	0.000	1	119.2660	0.051	2	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H){1|C<3>,1|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8530	0.000	1	120.7495	1.607	2	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CH3)(H){2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.6460	0.000	1	120.7495	1.607	2	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8814	2.177	5	118.8814	4.740	5	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6966	1.715	5	118.6966	2.940	5	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.0580	1.296	5	119.0580	1.679	5	119.1164	2.536	19	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[5a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	S(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)2	119.3960	0.000	1	119.3960	0.000	1	119.3960	0.000	1	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHO)(H)	S(C[6]C[6]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHO)(H){1|C<3>,2|H<1>}	S(C[6]C[6]2)(N[5]C[5]2)(O)2	119.9720	0.000	1	119.9720	0.000	1	119.9720	0.000	1	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCCH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.6070	0.000	1	121.6070	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CHHO)(H){1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0500	0.000	1	118.0500	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7040	0.000	1	121.1340	0.333	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.9080	0.000	1	121.1340	0.333	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.7900	0.000	1	121.1340	0.333	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.8955	2.693	2	116.8955	7.254	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]Cl2)(N[5]C[5]S)(CHHN)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|Cl<1>,1|C<4>,1|H<1>}	C[5](C[5]C[5]Cl2)(N[5]C[5]S)(CHHN)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.2495	0.149	2	119.2495	0.022	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	112.7670	0.000	1	112.7670	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H){1|F<1>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4210	0.000	1	118.4210	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6195	0.712	2	118.6195	0.507	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.0635	0.438	2	118.0635	0.192	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.3100	0.000	1	120.3100	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHI)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHI)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.6980	0.000	1	117.6980	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.3760	0.000	1	118.3760	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.9270	0.000	1	119.9270	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	111.5460	0.000	1	111.5460	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.3900	0.000	1	117.3900	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]FH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]FH)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.7770	0.000	1	117.7770	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HO)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.7640	0.000	1	120.7640	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.0150	0.000	1	118.8210	6.523	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHI)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.6270	0.000	1	118.8210	6.523	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8035	0.067	2	120.8035	0.005	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	121.4540	0.000	1	120.2353	1.128	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.6260	0.170	2	120.2353	1.128	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHOP)(H)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHOP)(H){4|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	119.7340	0.000	1	119.7340	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HN)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]S)(CHHO)(H){1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.7625	1.706	2	118.7625	2.911	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(CH3)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1010	0.000	1	119.1010	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2520	0.000	1	120.2520	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.8830	0.000	1	120.8830	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H){2|C<4>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.6955	0.523	2	118.6955	0.273	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCCH)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.9030	0.666	2	117.9030	0.444	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CF3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CF3)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	117.5740	0.000	1	117.5740	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.1080	0.000	1	119.1080	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHS)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(N[5]C[5]S)(CHHS)(H){1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.5040	0.000	1	116.5040	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.8392	2.180	4	118.8392	4.752	4	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.7070	0.462	2	118.4710	4.690	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	115.9990	0.000	1	118.4710	4.690	3	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	116.1545	0.757	2	116.1545	0.574	2	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHO)(H){1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5470	0.000	1	118.5470	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[5](C[5]C[5]HO)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(N[5]C[5]S)(CC[6a]HH)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	119.8840	0.000	1	119.8840	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1660	0.000	1	120.1660	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]C[5]HS)(N[5]C[5]S)(CCHH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[5](C[5]C[5]HS)(N[5]C[5]S)(CCHH)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5830	0.000	1	118.5830	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4310	0.000	1	118.4310	0.000	1	118.7055	4.055	57	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:N-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(N[5]C[5]2)(NCH)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SNOO){4|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	S(N[5]C[5]2)(NCH)(O)2	118.3700	0.000	1	118.3700	0.000	1	118.3700	0.000	1	119.1274	3.752	104	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCHH)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SCOO){2|C<3>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	S(N[5]C[5]2)(CH3)(O)2	115.9230	0.000	1	115.9230	0.000	1	118.8490	2.761	9	119.0033	2.692	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]CH)2(SCOO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CCHO)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)2(SCOO){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	S(N[5]C[5]2)(CH3)(O)2	120.0870	1.414	4	120.0870	1.999	4	118.8490	2.761	9	119.0033	2.692	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5,5]CH)2(SCOO)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CH3)(H)	S(N[5]C[5]2)(CH3)(O)2	N[5](C[5]C[5,5]CH)2(SCOO){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CH3)(H){1|O<2>,2|C<4>,2|H<1>}	S(N[5]C[5]2)(CH3)(O)2	118.3425	0.351	4	118.3425	0.123	4	118.8490	2.761	9	119.0033	2.692	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	S(N[5]C[5]2)(CC3)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|O<2>,3|H<1>}	S(N[5]C[5]2)(CC3)(O)2	120.3920	0.000	1	120.3920	0.000	1	120.3920	0.000	1	119.0033	2.692	10	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[3,5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO){1|C<3>,4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	122.5080	0.000	1	122.5080	0.000	1	122.5080	0.000	1	120.6785	6.428	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO){2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	123.2120	0.000	1	123.2120	0.000	1	120.0687	7.411	3	120.6785	6.428	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:3:4:3:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.4970	0.037	2	118.4970	0.001	2	120.0687	7.411	3	120.6785	6.428	4	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C-4:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){4|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.5560	0.000	1	120.5560	0.000	1	120.5560	0.000	1	119.8167	1.552	8	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|O<2>,4|H<1>}	C[5](C[5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]S)(H){1|O<2>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	118.5370	0.000	2	118.5370	0.000	2	118.5370	0.000	2	119.8167	1.552	8	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H){2|C<4>,8|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.2730	0.000	1	120.1808	1.594	5	120.1808	1.594	5	119.8167	1.552	8	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6]-4:N[5]-3:H-1:	C[6a]-3:N[5]-3:O-1:O-1:	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|C<4>,4|H<1>}	C[5](C[5]C[5]CH)(C[6]C[6]2H)(N[5]C[5]S)(H){2|C<4>,8|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	120.1577	1.457	4	120.1808	1.594	5	120.1808	1.594	5	119.8167	1.552	8	119.1837	4.361	1130	119.3867	5.113	1313
542	474	952	0:SP3_SP3_SP3	N[5]	C[5]	S	6:4:4:	4:3:1:1:	3:3:1:1:	In[3x5]-6:C[5]-4:S-4:	C[5]-4:N[5]-3:H-1:H-1:	N[5]-3:C[6a]-3:O-1:O-1:	N[5](In[3x5]N[3x5]N[5,6]N[5]N[6]Cl)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5]N[3x5]HH)(N[5]In[3x5]S)(H)2	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[3x5]N[3x5]N[5,6]N[5]N[6]Cl)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>,4|C<3>}	C[5](C[5]N[3x5]HH)(N[5]In[3x5]S)(H)2{1|Cl<1>,2|C<4>,3|N<3>}	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	116.1940	0.123	2	116.1940	0.015	2	116.1940	0.015	2	116.1940	0.015	2	119.1837	4.361	1130	119.3867	5.113	1313