813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5,5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]S)(C[5]C[5]O)	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]S)(C[5]C[5]O){1|C<3>,2|H<1>,3|C<4>}	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	120.9430	0.000	1	120.9430	0.000	1	120.9430	0.000	1	120.9430	0.000	1	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.4670	0.000	1	124.6470	0.798	3	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[5,5]HH){1|O<2>,2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	124.2370	0.767	2	124.6470	0.798	3	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[5]C[5,6]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){3|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[5]C[5,6]HH){1|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	123.6400	0.000	1	123.6400	0.000	1	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CC)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CC){1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	126.3890	0.000	1	126.3890	0.000	1	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH){1|O<1>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	124.4255	0.217	2	123.0433	5.755	3	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]HH){3|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	120.2790	0.000	1	123.0433	5.755	3	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]N[5]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]N[5]HH){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	123.4020	0.000	1	123.4020	0.000	1	124.0558	2.909	9	124.0558	2.909	9	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,5]C[3x5]O[5]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,5]C[3x5]O[5]H)(N[5a]C[5a,6a]S){3|C<4>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.6130	0.000	1	125.6130	0.000	1	125.5645	0.005	2	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5,5]C[5,6a]3)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,6|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5,5]C[5,6a]3)(N[5a]C[5a,6a]S){8|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.5160	0.000	1	125.5160	0.000	1	125.5645	0.005	2	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]H)(N[5a]C[5a,6a]S){1|C<4>,1|N<3>,1|S<4>,2|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	121.8380	0.000	1	121.8380	0.000	1	121.8380	0.000	1	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5,5,6,6]C[5a,6a])(C[5]C[5,5,6,6]HH)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5,5,6,6]C[5a,6a])(C[5]C[5,5,6,6]HH)(N[5a]C[5a,6a]S){2|C<4>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	124.6295	1.467	2	124.6295	2.153	2	126.1230	1.737	7	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5,5]C[6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5,5]C[6a]H)(N[5a]C[5a,6a]S){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	127.0550	0.000	1	127.0550	0.000	1	126.1230	1.737	7	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]S){2|C<4>,2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.7670	0.000	1	125.7670	0.000	1	126.1230	1.737	7	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S){2|C<4>,2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	127.4840	0.000	1	126.9267	0.438	3	126.1230	1.737	7	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S){3|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	127.1010	0.000	1	126.9267	0.438	3	126.1230	1.737	7	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]S){1|C<4>,5|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	126.1950	0.000	1	126.9267	0.438	3	126.1230	1.737	7	125.5828	2.944	10	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5]-4:C[5,5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5a](C[5,5]C[5,5]C[6a]O[5])(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S){2|C<4>,3|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	126.4000	0.000	1	126.4000	0.000	1	126.4000	0.000	1	126.4000	0.000	1	124.7463	3.913	21	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,4|C<3>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	122.5180	0.000	1	122.5180	0.000	1	122.5180	0.000	1	121.1730	3.618	2	121.1730	3.618	2	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H){1|H<1>,1|S<4>,2|C<3>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	119.8280	0.000	1	119.8280	0.000	1	119.8280	0.000	1	121.1730	3.618	2	121.1730	3.618	2	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:N[5a]-2:S-4:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(SC[6a]OO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]S)	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(SC[6a]OO){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]S){1|O<2>,3|C<3>,3|H<1>}	S(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	125.0520	0.000	1	125.0520	0.000	1	125.0520	0.000	1	125.0520	0.000	1	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(O[6]C[6])	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	124.8850	0.564	2	124.8850	0.318	2	124.8850	0.318	2	124.8850	0.318	2	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:C[5a,6a]-3:S-4:	C[5a,6]-3:N[5a,6]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	125.9095	8.600	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]S)(C[6]C[6]O)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]S)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	129.6570	0.000	1	129.6570	0.000	1	128.2390	4.021	2	125.9095	8.600	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]S)(C[6]N[6]H)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]S)(C[6]N[6]H){1|O<1>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	126.8210	0.000	1	126.8210	0.000	1	128.2390	4.021	2	125.9095	8.600	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O){1|H<1>,1|O<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	123.3910	0.000	1	123.3910	0.000	1	123.3910	0.000	1	125.9095	8.600	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O){2|C<3>,2|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	125.9570	0.000	1	125.9570	0.000	1	125.9570	0.000	1	125.9570	0.000	1	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]S)(C[6]C[6]HO)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]C[5a]S)(C[6]C[6]HO){1|C<3>,1|C<4>,5|H<1>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	127.9090	0.000	1	127.9090	0.000	1	127.9090	0.000	1	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[5,6]CH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[5,6]CH){1|C<4>,2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.7410	0.000	1	122.7410	0.000	1	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	121.4190	0.000	1	121.4190	0.000	1	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6,6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6,6]HH){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	126.9230	0.000	1	126.9230	0.000	1	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	124.6130	0.000	1	125.6336	7.508	5	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	124.4490	0.000	1	125.6336	7.508	5	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.2080	0.000	1	125.6336	7.508	5	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	128.4490	0.000	2	125.6336	7.508	5	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HO)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]HO){1|C<4>,2|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	125.8220	0.000	1	125.8220	0.000	1	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH){1|C<4>,1|S<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	125.1660	0.000	1	125.1660	0.000	1	125.0239	6.040	10	125.2862	6.193	11	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]S)(C[6]C[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]S)(C[6]C[6]HH){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	128.3810	0.000	1	128.3810	0.000	1	126.7880	1.598	4	126.7880	1.598	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]N[6]HH){1|H<1>,2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	126.1870	0.000	1	126.1870	0.000	1	126.7880	1.598	4	126.7880	1.598	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]O[6]HH)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]O[6]HH){1|C<4>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	126.2920	1.185	2	126.2920	1.404	2	126.7880	1.598	4	126.7880	1.598	4	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]HO)(N[5a]C[5a]S)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[5,6]HO)(N[5a]C[5a]S){1|C<3>,3|C<4>,3|H<1>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	126.2560	0.000	1	126.2560	0.000	1	126.2560	0.000	1	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	127.4620	0.000	1	127.4620	0.000	1	127.4620	0.000	1	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]H)(N[5a]C[5a,6a]S){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	128.2440	0.000	1	128.2440	0.000	1	124.2102	14.861	5	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]S){1|O<1>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	128.0990	0.000	1	128.0990	0.000	1	124.2102	14.861	5	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	119.3940	0.000	1	121.5693	3.563	3	124.2102	14.861	5	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.5370	0.000	1	121.5693	3.563	3	124.2102	14.861	5	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){2|C<3>,3|C<4>,4|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.7770	0.000	1	121.5693	3.563	3	124.2102	14.861	5	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]S){2|C<4>,3|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.2900	0.000	1	122.2900	0.000	1	122.2900	0.000	1	124.6324	10.924	8	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	C[5a,6](C[6]C[5,6]C[5a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S)	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[6]C[5,6]C[5a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	126.8790	0.000	1	126.8790	0.000	1	129.4220	4.876	3	129.4220	4.876	3	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	C[5a,6](C[6]C[5,6]C[6a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S)	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[6]C[5,6]C[6a]H)(C[5a,6]N[5a]C[6])(N[5a]C[5a]S){1|C<4>,3|C<3>,4|H<1>}	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	130.6935	0.228	2	130.6935	0.052	2	129.4220	4.876	3	129.4220	4.876	3	125.7365	7.221	34	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:2:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-2:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SNOO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SNOO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	131.9730	0.000	1	131.9730	0.000	1	131.9730	0.000	1	131.9730	0.000	1	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,1|N<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)2	126.7040	0.000	1	126.7040	0.000	1	126.7040	0.000	1	126.6718	16.316	6	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	127.8410	0.000	1	128.3710	0.562	2	128.7443	0.699	3	126.6718	16.316	6	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,1|N<3>,2|H<1>}	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	128.9010	0.000	1	128.3710	0.562	2	128.7443	0.699	3	126.6718	16.316	6	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)2	129.4910	0.000	1	129.4910	0.000	1	128.7443	0.699	3	126.6718	16.316	6	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(N[5a]C[5a,6a]N[5a])2(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SN[5a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]N[5a])2(O)2	128.4340	0.000	1	128.4340	0.000	1	128.4340	0.000	1	126.6718	16.316	6	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:O[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]S)	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]O[5a]S){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	S(N[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)2	118.6600	0.000	1	118.6600	0.000	1	118.6600	0.000	1	126.6718	16.316	6	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:2:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:N[5a]-2:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SCOO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SCOO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]S){1|C<3>,2|H<1>}	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	129.7480	0.000	1	129.7480	0.000	1	129.7480	0.000	1	129.7480	0.000	1	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6,6a])	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6,6a]){1|C<4>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.1320	0.000	1	122.1320	0.000	1	123.1145	0.967	4	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a]){1|Br<1>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	124.4550	0.000	1	123.7910	0.882	2	123.1145	0.967	4	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a]){5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	123.1270	0.000	1	123.7910	0.882	2	123.1145	0.967	4	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a]){4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.7440	0.000	1	122.7440	0.000	1	123.1145	0.967	4	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.5230	0.735	2	127.0800	0.572	5	127.5137	0.930	7	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){1|Cl<1>,1|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.9690	0.000	1	127.0800	0.572	5	127.5137	0.930	7	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.9700	0.000	1	127.0800	0.572	5	127.5137	0.930	7	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)(N[6a]C[6a]){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.4150	0.000	1	127.0800	0.572	5	127.5137	0.930	7	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]S)(N[6a]C[6a])	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]S)(N[6a]C[6a]){1|Cl<1>,1|N<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.5980	0.021	2	128.5980	0.000	2	127.5137	0.930	7	125.9140	5.774	11	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:2:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a,6a])	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(N[6a]C[6a,6a]){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	124.1920	0.000	1	124.1920	0.000	1	124.1920	0.000	1	124.1920	0.000	1	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	121.9630	0.000	1	121.9630	0.000	1	121.7250	0.113	2	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	121.4870	0.000	1	121.4870	0.000	1	121.7250	0.113	2	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	118.6030	0.000	1	118.6030	0.000	1	118.6030	0.000	1	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	123.5010	0.000	1	124.5327	1.414	3	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	124.2640	0.000	1	124.5327	1.414	3	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.8330	0.000	1	124.5327	1.414	3	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	122.5970	0.000	1	122.5970	0.000	1	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	129.4690	0.000	1	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	127.9470	0.072	2	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	123.7680	0.000	1	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	124.8960	0.000	1	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	126.2215	0.858	6	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.2847	0.254	3	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	126.5400	0.000	1	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){3|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.9850	0.000	1	126.2334	2.059	16	125.7965	2.726	20	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	123.6290	0.000	1	118.9646	15.856	5	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	114.5130	0.000	1	118.9646	15.856	5	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	117.0320	1.020	2	118.9646	15.856	5	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.6170	0.000	1	118.9646	15.856	5	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	125.3560	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	126.1480	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	125.3650	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	126.2140	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	122.7740	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	126.7660	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	124.1485	0.706	4	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	118.9210	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	119.9800	0.000	1	124.0098	5.992	12	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	127.8305	0.424	2	127.8305	0.179	2	123.0843	14.984	19	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	122.1390	0.000	1	122.1390	0.000	1	122.1390	0.000	1	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,6|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	114.2920	0.000	1	114.2920	0.000	1	116.6940	11.934	3	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S){1|H<1>,6|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	115.1370	0.000	1	115.1370	0.000	1	116.6940	11.934	3	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,1|N<3>,5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	120.6530	0.000	1	120.6530	0.000	1	116.6940	11.934	3	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,1|S<2>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.5720	5.231	2	122.6095	9.124	4	122.4471	4.781	8	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|S<2>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.6470	0.018	2	122.6095	9.124	4	122.4471	4.781	8	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.2848	1.401	4	122.2848	1.961	4	122.4471	4.781	8	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	113.3070	1.076	3	113.3070	1.157	3	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	126.1390	0.000	1	126.8443	0.951	4	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	127.0793	1.046	3	126.8443	0.951	4	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	124.8020	0.000	1	124.8020	0.000	1	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O){1|Si<4>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.0650	0.000	1	122.0650	0.000	1	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	125.2080	0.000	1	125.2080	0.000	1	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6,6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6,6a]H){1|C<4>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	124.5060	0.000	1	124.5060	0.000	1	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	113.4990	0.000	1	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	117.2010	0.000	1	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	125.4300	0.000	1	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	123.6720	0.563	2	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<4>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	123.0390	0.000	1	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	125.8093	1.800	3	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<3>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	124.3580	0.000	1	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|O<2>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	123.7595	1.932	4	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	123.3800	1.783	33	123.2953	6.065	47	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	117.4680	0.000	1	117.4680	0.000	1	122.9869	11.570	59	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5,5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5,5a,6a]C[5,5a]C[5,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5,5a,6a]C[5,5a]C[5,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.7430	0.000	1	118.7430	0.000	1	118.7430	0.000	1	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.1090	0.000	1	120.1090	0.000	1	123.8780	28.411	2	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.6470	0.000	1	127.6470	0.000	1	123.8780	28.411	2	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	113.3580	0.000	1	113.3580	0.000	1	113.3580	0.000	1	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.0390	1.540	2	123.0390	2.372	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.3034	1.001	8	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.1707	1.314	4	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.9420	0.044	2	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.2130	0.000	1	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.1240	0.000	1	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|H<1>,3|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.5510	0.000	1	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.2164	1.206	16	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.1697	1.200	4	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.9240	0.000	1	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.8878	1.509	6	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.8980	0.000	1	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.1764	1.615	30	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.4793	1.557	6	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.2138	2.624	6	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.0358	0.505	5	123.1500	3.076	92	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.4030	0.000	1	123.4030	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.0583	2.434	4	121.0583	5.924	4	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.7880	0.000	1	121.3010	0.378	3	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.0575	0.633	2	121.3010	0.378	3	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.1827	1.558	3	119.3391	6.199	7	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	115.8000	0.000	1	119.3391	6.199	7	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.0160	0.000	1	119.3391	6.199	7	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	117.5880	0.000	1	119.3391	6.199	7	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.4220	0.000	1	119.3391	6.199	7	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.5705	1.080	2	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.6731	1.109	18	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.1120	0.000	1	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.6580	0.000	1	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.8035	0.682	2	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.4742	1.331	15	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.7285	0.947	2	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.2350	0.983	2	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.2870	0.000	1	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.1160	0.000	1	126.6462	1.308	45	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]Br)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]Br)(N[5a]C[5a]S){2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	131.4090	0.000	1	131.4090	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]S){2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.4240	0.000	1	126.4240	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|H<1>,2|I<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.0030	0.000	1	119.0030	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.5790	0.000	1	126.5790	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.0770	0.000	1	125.0770	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.1240	0.000	1	123.9035	0.097	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.6830	0.000	1	123.9035	0.097	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|O<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.5020	0.000	1	127.6710	0.057	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.8400	0.000	1	127.6710	0.057	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.8300	0.000	1	125.1035	3.244	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.3770	0.000	1	125.1035	3.244	2	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,1|C<3>,1|O<1>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.9500	0.000	1	127.9500	0.000	1	124.0462	6.845	166	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]S){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.9755	2.576	2	128.9755	6.636	2	128.9755	6.636	2	123.6985	9.658	285	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	124.6610	0.000	1	124.6610	0.000	1	124.7042	0.661	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	125.0150	0.000	1	124.7150	0.881	4	124.7042	0.661	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	124.4890	0.000	1	124.7150	0.881	4	124.7042	0.661	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	123.5600	0.000	1	124.7150	0.881	4	124.7042	0.661	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	125.7960	0.000	1	124.7150	0.881	4	124.7042	0.661	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(SCOO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|O<2>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	125.4250	0.000	1	125.4250	0.000	1	123.8286	3.122	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	123.9360	0.000	1	123.9360	0.000	1	123.8286	3.122	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	124.5250	0.000	1	123.2607	4.480	3	123.8286	3.122	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	122.6285	2.562	2	123.2607	4.480	3	123.8286	3.122	5	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	122.9780	0.000	1	122.9780	0.000	1	123.2779	7.260	8	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	122.0720	0.000	1	122.0720	0.000	1	123.2779	7.260	8	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	122.5277	3.886	3	122.5277	15.102	3	123.2779	7.260	8	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	127.4370	0.000	1	127.4370	0.000	1	123.2779	7.260	8	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|N<3>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	123.0765	0.080	2	123.0765	0.006	2	123.2779	7.260	8	123.8271	4.248	18	123.8823	9.802	323	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:2:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(H)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(H){1|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:2:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(NHH){1|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	131.8830	0.000	1	131.8830	0.000	1	131.8830	0.000	1	131.8830	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(H)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(H){1|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)2	127.5630	0.000	1	127.5630	0.000	1	127.5630	0.000	1	128.3248	0.308	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(H)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(H){1|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.0720	0.000	1	128.0720	0.000	1	128.5153	0.169	4	128.3248	0.308	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	128.6630	0.350	3	128.6630	0.123	3	128.5153	0.169	4	128.3248	0.308	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:1:	3:4:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(SCOO)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]S)(H)	S(N[5a]C[5a]N[5a])(CH3)(O)2	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(SCOO){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	S(N[5a]C[5a]N[5a])(CH3)(O)2	125.2120	0.000	1	125.2120	0.000	1	125.2120	0.000	1	125.2120	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:2:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC){1|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	127.5820	0.000	1	127.5820	0.000	1	127.5820	0.000	1	127.5820	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a,6a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH){1|C<3>,1|N<3>,1|O<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	126.0340	0.000	1	126.0340	0.000	1	126.0340	0.000	1	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C[3])(C[6a]C[6a]2)(N[5a]N[5a]S)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(SC[6a]OO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[3])(C[6a]C[6a]2)(N[5a]N[5a]S){2|C<4>,3|C<3>,3|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	132.2450	0.000	1	132.2450	0.000	1	132.2450	0.000	1	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC){1|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	130.1280	0.000	1	130.1280	0.000	1	130.5104	1.145	5	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|N<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	131.6360	0.000	1	131.6360	0.000	1	130.5104	1.145	5	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH){1|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	129.0580	0.000	1	129.0580	0.000	1	130.5104	1.145	5	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH){2|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	131.4990	0.000	1	131.4990	0.000	1	130.5104	1.145	5	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS){2|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	130.2310	0.000	1	130.2310	0.000	1	130.5104	1.145	5	130.1187	4.425	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[5a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[5a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|C<4>}	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	132.4640	0.000	1	132.4640	0.000	1	132.4640	0.000	1	130.5535	1.819	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH){1|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	129.2910	0.000	1	129.2910	0.000	1	129.9167	0.295	3	130.5535	1.819	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|C<4>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	130.1950	0.000	1	130.2295	0.002	2	129.9167	0.295	3	130.5535	1.819	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SC[6a]OO){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|O<2>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	130.2640	0.000	1	130.2295	0.002	2	129.9167	0.295	3	130.5535	1.819	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO)	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H)	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(SNOO){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a,6]S)(N[5a]C[5a,6])(H){2|C<4>}	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	123.0263	3.044	3	123.0263	9.267	3	123.0263	9.267	3	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.6690	0.911	2	124.6690	0.829	2	124.9848	0.453	4	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.3005	0.360	2	125.3005	0.130	2	124.9848	0.453	4	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){2|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	128.4820	0.000	1	128.4820	0.000	1	128.4820	0.000	1	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	126.6500	0.966	10	126.5706	0.791	17	126.4766	0.903	18	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	126.4571	0.827	7	126.5706	0.791	17	126.4766	0.903	18	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	S(N[5a]C[5a]2)(NCC)(O)2	124.8790	0.000	1	124.8790	0.000	1	126.4766	0.903	18	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	S(N[5a]C[5a]2)2(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){2|H<1>}	S(N[5a]C[5a]2)2(O)2	126.8615	0.097	2	126.8615	0.009	2	126.8615	0.009	2	125.9929	2.876	28	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:1:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H)	S(N[5a]C[5a]2)(CF3)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO){1|N<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	S(N[5a]C[5a]2)(CF3)(O)2	125.6220	0.000	1	125.6220	0.000	1	125.6220	0.000	1	125.6220	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(NN)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO){1|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(NN){1|C<3>,1|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	129.9400	0.000	1	129.9400	0.000	1	129.9400	0.000	1	128.7092	0.480	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a])	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	S(N[5a]C[5a]2)(NCC)(O)2	128.4015	0.093	4	128.4015	0.009	4	128.4015	0.009	4	128.7092	0.480	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.5910	0.000	1	128.5910	0.000	1	128.5910	0.000	1	127.6988	2.565	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|C<4>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.5390	0.000	1	128.5390	0.000	1	128.5390	0.000	1	127.6988	2.565	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.8325	2.166	2	126.8325	4.691	2	126.8325	4.691	2	127.6988	2.565	4	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:4:	3:2:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-2:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH)	S(N[5a]C[5a]2)(NN)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO){1|H<1>}	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH){2|H<1>}	S(N[5a]C[5a]2)(NN)(O)2	127.9610	0.000	1	127.9610	0.000	1	127.9610	0.000	1	127.9610	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.3730	0.000	1	128.3730	0.000	1	128.3730	0.000	1	129.7547	1.449	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[5a]S)(N[5a]N[5a])(CH3)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	C[5a](N[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	130.4455	0.187	2	130.4455	0.035	2	130.4455	0.035	2	129.7547	1.449	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:2:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NN)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(SNOO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|C<4>}	S(N[5a]C[5a]2)(NN)(O)2	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]S)(H)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]S)(H){2|C<3>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	121.9050	0.000	1	121.9050	0.000	1	121.6993	0.928	3	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<3>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	122.5430	0.000	1	121.5965	1.792	2	121.6993	0.928	3	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(SC[6a]OO){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<4>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	120.6500	0.000	1	121.5965	1.792	2	121.6993	0.928	3	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.2870	0.000	1	122.2870	0.000	1	122.2870	0.000	1	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	116.5520	2.507	2	116.5520	6.287	2	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.1535	1.005	10	122.6340	1.904	23	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.0036	1.547	13	122.6340	1.904	23	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.2177	1.111	3	123.2177	1.235	3	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.5570	0.000	1	123.8540	3.364	2	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.1510	0.000	1	123.8540	3.364	2	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(H){1|N<3>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.7240	0.000	1	118.7240	0.000	1	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.7370	0.000	1	121.7370	0.000	1	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.6440	0.000	1	122.8802	0.612	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.5050	1.133	2	122.8802	0.612	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.3580	0.000	1	122.8802	0.612	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|O<2>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.7580	0.000	1	122.8802	0.612	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.5110	0.000	1	122.8802	0.612	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<2>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.1020	0.000	1	122.4763	1.438	3	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<3>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.8180	0.000	1	122.4763	1.438	3	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.5090	0.000	1	122.4763	1.438	3	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.9490	0.000	1	122.5532	2.977	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.3570	0.000	1	122.5532	2.977	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.2533	1.426	4	122.5532	2.977	6	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.3390	0.000	1	122.3390	0.000	1	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H){2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.2870	0.000	1	123.2870	0.000	1	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<2>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.0650	0.000	1	124.6270	0.384	2	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){2|C<3>,2|N<2>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.1890	0.000	1	124.6270	0.384	2	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.1247	0.497	3	124.1247	0.247	3	122.5702	3.494	54	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.9230	0.000	1	124.9230	0.000	1	124.9230	0.000	1	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.0050	0.000	1	121.0050	0.000	1	121.0050	0.000	1	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a,6]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	C[5a](C[5,5a,6]C[5,5a,6]C[3x5,6])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[3x5,6])(N[5a]C[5a]S)(H){1|H<1>,4|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.6470	0.670	2	125.6470	0.449	2	123.9480	2.019	6	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a,6]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	122.8437	0.321	3	123.0985	0.328	4	123.9480	2.019	6	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a,6]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a,6]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){2|H<1>,3|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	123.8630	0.000	1	123.0985	0.328	4	123.9480	2.019	6	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	123.0880	0.000	1	123.0880	0.000	1	123.8050	0.295	4	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	124.4040	0.000	1	124.4040	0.000	1	123.8050	0.295	4	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	123.8640	0.065	2	123.8640	0.004	2	123.8050	0.295	4	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO)	C[5a](C[5a,6]C[5a,6]C[3,6])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[3,6])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.1420	0.000	1	125.1420	0.000	1	125.1460	0.000	2	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO)	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a,6]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.1500	0.000	1	125.1500	0.000	1	125.1460	0.000	2	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:Cl-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl){1|Cl<1>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	127.2615	2.056	2	127.2615	4.225	2	127.2615	4.225	2	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.7380	1.304	2	121.4553	1.090	3	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	120.8900	0.000	1	121.4553	1.090	3	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){1|C<4>,1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	122.4960	0.000	1	122.4960	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|Br<1>,1|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	122.1690	0.000	1	121.6707	3.099	8	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.0910	0.000	1	121.6707	3.099	8	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.4030	0.000	1	121.6707	3.099	8	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<2>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	123.9220	0.000	1	121.6707	3.099	8	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.3770	0.000	1	121.6707	3.099	8	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.1347	2.741	3	121.6707	3.099	8	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	120.6970	0.000	1	120.6970	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.7005	0.592	2	121.7005	0.350	2	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){4|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	120.8230	0.000	1	120.8230	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]OO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	S(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)2	124.6950	0.000	1	124.6950	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	124.1670	0.000	1	124.9557	0.470	3	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.3500	0.082	2	124.9557	0.470	3	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.2850	0.000	1	125.2850	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.0190	0.000	1	125.2553	0.363	4	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	124.5360	0.000	1	125.2553	0.363	4	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.7330	0.246	2	125.2553	0.363	4	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.8120	0.000	1	125.8120	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.4150	0.000	1	125.4150	0.000	1	123.0461	4.416	27	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO){1|Si<4>,1|C<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|Si<4>,1|C<3>}	S(N[5a]C[5a]2)(NCC)(O)2	121.8360	0.000	1	121.8360	0.000	1	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>}	S(N[5a]C[5a]2)(NCC)(O)2	125.6160	0.000	1	125.6160	0.000	1	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	125.9016	0.762	9	125.9016	0.581	9	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H){2|C<4>,2|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	124.9990	0.413	3	124.9990	0.171	3	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	127.5870	0.000	1	126.8425	0.464	4	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|C<4>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	126.5943	0.571	3	126.8425	0.464	4	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(SNOO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|N<2>}	S(N[5a]C[5a]2)(NCC)(O)2	123.9960	0.000	1	123.9960	0.000	1	125.6278	1.732	19	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)2(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SN[5a]OO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	S(N[5a]C[5a]2)2(O)2	126.7825	0.384	2	126.7825	0.147	2	126.7825	0.147	2	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I){1|S<2>}	S(N[5a]C[5a]2)(NCC)(O)2	126.1260	0.244	4	126.1260	0.059	4	126.1260	0.059	4	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-3:O-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.6850	0.281	2	121.6850	0.079	2	121.6850	0.079	2	123.4878	4.704	128	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br){5|C<3>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	126.5170	0.000	1	126.5170	0.000	1	126.5170	0.000	1	125.0524	2.822	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SCOO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]S)(H){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	123.2930	0.000	1	123.2930	0.000	1	123.2930	0.000	1	125.0524	2.822	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5,5a]H)2(SCOO)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5,5a]H)2(SCOO){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	S(N[5a]C[5a]2)(CH3)(O)2	124.8720	0.000	1	124.8720	0.000	1	124.2220	0.845	2	125.0524	2.822	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5,5a]H)2(SCOO)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5,5a]H)2(SCOO){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H){2|H<1>,3|C<3>}	S(N[5a]C[5a]2)(CH3)(O)2	123.5720	0.000	1	123.5720	0.000	1	124.2220	0.845	2	125.0524	2.822	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]2)(CF3)(O)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SCOO){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H){1|H<1>}	S(N[5a]C[5a]2)(CF3)(O)2	127.0080	0.000	1	127.0080	0.000	1	127.0080	0.000	1	125.0524	2.822	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.5300	0.000	1	123.5300	0.000	1	123.5300	0.000	1	126.3300	6.819	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-2:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	126.7610	0.000	1	126.7610	0.000	1	126.7610	0.000	1	126.3300	6.819	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SNOO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN){1|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	128.6990	0.000	1	128.6990	0.000	1	128.6990	0.000	1	126.3300	6.819	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(SC[6a]OO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)2	123.6040	0.000	1	123.6040	0.000	1	123.6040	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO)	C[5a](C[5,5a]C[5,5a,6a]C[5])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5,5a,6a]C[6a])(C[5a]C[5,5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a,6a]C[5])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.5340	0.000	1	121.5340	0.000	1	121.5340	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.0460	0.000	1	120.0460	0.000	1	120.0460	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	117.4760	0.000	1	117.4760	0.000	1	117.4760	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.2100	1.290	3	125.0956	1.302	7	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.7597	0.349	4	125.0956	1.302	7	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.0760	0.000	1	121.0760	0.000	1	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.7450	0.093	2	125.7450	0.009	2	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.2260	0.000	1	122.2260	0.000	1	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.4210	0.000	1	121.4210	0.000	1	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.1880	0.170	2	125.1880	0.029	2	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.7695	0.254	2	124.7695	0.064	2	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.6320	0.000	1	126.6320	0.000	1	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.6270	0.000	1	118.6270	0.000	1	124.2809	4.655	18	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.9855	1.234	2	122.3038	1.868	4	122.2032	9.448	6	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.2660	0.000	1	122.3038	1.868	4	122.2032	9.448	6	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.9780	0.000	1	122.3038	1.868	4	122.2032	9.448	6	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.5580	0.000	1	126.5580	0.000	1	122.2032	9.448	6	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	117.4460	0.000	1	117.4460	0.000	1	122.2032	9.448	6	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.1040	0.000	1	126.1040	0.000	1	126.1040	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){1|H<1>,1|N<2>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.9020	0.000	1	120.9020	0.000	1	120.9020	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]S)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]S){3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	127.6310	0.000	1	127.6310	0.000	1	124.2776	25.663	5	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	128.1040	0.723	2	128.1040	0.522	2	124.2776	25.663	5	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S){1|S<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	119.4940	0.000	1	119.4940	0.000	1	124.2776	25.663	5	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]S)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C[6a])2(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	118.0550	0.000	1	118.0550	0.000	1	124.2776	25.663	5	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	129.5150	0.000	1	129.5150	0.000	1	129.3005	1.129	4	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	128.9590	0.000	1	128.9590	0.000	1	129.3005	1.129	4	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	130.6320	0.000	1	130.6320	0.000	1	129.3005	1.129	4	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	128.0960	0.000	1	128.0960	0.000	1	129.3005	1.129	4	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	S(N[5a]C[5a]2)(NCC)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO){1|Si<4>,1|C<2>}	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	S(N[5a]C[5a]2)(NCC)(O)2	129.3940	0.000	1	129.3940	0.000	1	129.3940	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	115.9280	0.000	1	115.9280	0.000	1	115.9280	0.000	1	123.9964	13.467	41	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	126.5670	1.665	2	123.9497	21.937	3	123.9497	21.937	3	125.1856	13.990	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SCOO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	118.7150	0.000	1	123.9497	21.937	3	123.9497	21.937	3	125.1856	13.990	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	127.0395	0.793	2	127.0395	0.628	2	127.0395	0.628	2	125.1856	13.990	5	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5,5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH)	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH){1|C<3>,1|C<4>}	S(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)2	123.8910	0.000	1	123.8910	0.000	1	123.8910	0.000	1	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.6730	0.000	1	128.6730	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.5507	0.156	3	125.5507	0.024	3	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.4535	0.554	2	126.4535	0.307	2	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.0350	0.000	1	126.0350	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.8150	0.000	1	126.8150	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.4650	0.000	1	126.4650	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.2805	1.099	4	127.2805	1.208	4	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.5610	0.000	1	127.5164	1.680	5	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.0020	1.557	3	127.5164	1.680	5	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.0150	0.000	1	127.5164	1.680	5	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[5a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[5a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.8150	0.000	1	126.8150	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.4950	0.000	1	126.4608	2.233	4	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.1160	0.879	3	126.4608	2.233	4	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.6060	0.000	1	124.6060	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.7167	0.507	3	125.4320	3.373	23	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.5728	1.104	6	125.4320	3.373	23	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.3107	2.271	14	125.4320	3.373	23	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	131.1220	0.000	1	128.6885	4.483	4	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.8773	1.666	3	128.6885	4.483	4	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.8575	0.132	2	127.8575	0.017	2	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.5780	0.547	2	127.5780	0.300	2	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN[5]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	129.0270	0.000	1	129.0270	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.1890	0.334	3	127.1890	0.111	3	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.6280	0.000	1	122.6280	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.1200	0.000	1	125.1200	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.6610	0.000	1	128.6610	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.9445	0.356	2	125.9445	0.127	2	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.1520	0.000	1	125.1520	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.5620	0.000	1	124.5620	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.7090	0.000	1	124.7090	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.7550	0.000	1	127.7550	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.6930	0.000	1	123.6930	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.8240	0.000	1	127.8240	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.9720	0.000	1	126.9720	0.000	1	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.9625	0.889	2	126.9625	0.790	2	126.3775	3.146	73	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[3]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[3]C[3]2H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[3]C[3]2H){2|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.5920	0.000	1	125.5920	0.000	1	125.5920	0.000	1	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H){1|C<4>,2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.0730	0.000	1	124.0110	0.008	2	124.0110	0.008	2	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H){1|H<1>,2|C<4>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.9490	0.000	1	124.0110	0.008	2	124.0110	0.008	2	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	126.3640	0.000	1	126.3640	0.000	1	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	126.1440	0.000	1	126.1440	0.000	1	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CC[6a]HH)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CC[6a]HH){1|Se<2>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	130.2440	0.000	1	130.2440	0.000	1	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH){1|Br<1>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	129.1070	0.000	1	129.1070	0.000	1	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	129.0475	0.378	2	129.0475	0.143	2	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN){2|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	126.6430	0.000	1	126.6430	0.000	1	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	127.6420	0.000	1	127.6420	0.000	1	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3){1|Br<1>,1|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	124.8710	0.553	2	124.8710	0.306	2	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]C)2(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]C)2(SC[6a]OO){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	125.3040	2.711	2	125.3040	7.350	2	127.0491	4.328	12	126.3781	3.381	89	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SCOO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	128.1690	0.000	1	128.1690	0.000	1	128.1690	0.000	1	126.6440	3.672	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5a]C)2(SCOO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CH3)	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5a]C)2(SCOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	S(N[5a]C[5a]2)(CH3)(O)2	124.4930	0.000	1	124.4930	0.000	1	125.8815	3.856	2	126.6440	3.672	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:4:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]C[5a]C)2(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS)	S(N[5a]C[5a]2)(CH3)(O)2	N[5a](C[5a]C[5a]C)2(SCOO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS){1|C<3>,1|C<4>}	S(N[5a]C[5a]2)(CH3)(O)2	127.2700	0.000	1	127.2700	0.000	1	125.8815	3.856	2	126.6440	3.672	3	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[3,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO)	C[5a](C[3,6]C[3,6,6]C[3,6]C[6])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]C[5a])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[3,6]C[3,6,6]C[3,6]C[6])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.4245	0.132	2	128.4245	0.017	2	128.4245	0.017	2	127.0383	5.705	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){1|H<1>,3|C<3>,4|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.6887	1.310	3	124.6887	1.716	3	125.6142	4.571	4	127.0383	5.705	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO)	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){1|H<1>,3|C<3>,4|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.3910	0.000	1	128.3910	0.000	1	125.6142	4.571	4	127.0383	5.705	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP2_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	4:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a](C[6]C[6,6a]N[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	C[5a](C[6]C[6,6a]N[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	129.9620	0.000	1	129.9620	0.000	1	129.9620	0.000	1	127.0383	5.705	7	125.2160	8.272	344	124.6206	9.237	724
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5,5a]-3:C[5a,6a]-3:S-4:	C[5,5a]-3:C[5,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|Si<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,2|C<4>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	122.2073	13.251	3	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[3x5]HH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]S)(C[5]C[3x5]HH){2|C<4>,4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	118.2590	0.000	1	118.2590	0.000	1	121.8445	25.712	2	121.8445	25.712	2	122.2073	13.251	3	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5,5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CH)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(C[5]C[5]CH){4|C<3>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	125.4300	0.000	1	125.4300	0.000	1	121.8445	25.712	2	121.8445	25.712	2	122.2073	13.251	3	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[5a]N[5a]C)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[5a]N[5a]C){2|C<3>,2|C<4>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	119.6210	0.000	1	119.6210	0.000	1	119.6210	0.000	1	120.3160	0.966	2	120.3160	0.966	2	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){4|C<3>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	121.0110	0.000	1	121.0110	0.000	1	121.0110	0.000	1	120.3160	0.966	2	120.3160	0.966	2	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]S[6]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]S[6]H){1|C<4>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	125.2300	0.000	1	125.2300	0.000	1	125.2300	0.000	1	125.2300	0.000	1	122.6258	9.056	9	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(C[6]C[6]O){2|C<3>,2|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	121.6370	0.000	1	121.6370	0.000	1	121.6370	0.000	1	121.6370	0.000	1	122.6258	9.056	9	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]H)(N[5a]C[5a,6a]S){1|C<4>,1|O<1>,2|H<1>,2|N<3>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	119.7030	0.000	1	119.7030	0.000	1	119.7030	0.000	1	120.5823	20.169	3	122.6258	9.056	9	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){2|C<3>,3|C<4>,4|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	116.5960	0.000	1	121.0220	39.179	2	121.0220	39.179	2	120.5823	20.169	3	122.6258	9.056	9	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]S){2|C<4>,3|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	125.4480	0.000	1	121.0220	39.179	2	121.0220	39.179	2	120.5823	20.169	3	122.6258	9.056	9	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6]	S	3:3:4:	4:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO)	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]C[5a,6a]O[6])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO){1|H<1>,1|O<2>,5|C<3>}	C[5a,6](C[5,6]C[5,6a]C[6,6a]C[5])(C[5a,6]C[5a,6a]O[6])(N[5a]C[5a,6a]S){1|N<3>,1|O<1>,6|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	123.7545	1.497	4	123.7545	2.242	4	123.7545	2.242	4	123.7545	2.242	4	122.6258	9.056	9	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5,5a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|Si<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	116.6960	0.000	1	116.6960	0.000	1	116.6960	0.000	1	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	117.7950	0.000	1	117.7950	0.000	1	117.1020	0.960	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]S)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	S(N[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)(O)2	116.4090	0.000	1	116.4090	0.000	1	117.1020	0.960	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	123.5330	0.000	1	122.7515	1.221	2	122.7515	1.221	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5,5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)2	121.9700	0.000	1	122.7515	1.221	2	122.7515	1.221	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	113.4130	0.000	1	116.2740	16.371	2	118.0573	17.726	3	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	119.1350	0.000	1	116.2740	16.371	2	118.0573	17.726	3	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)2	121.6240	0.000	1	121.6240	0.000	1	118.0573	17.726	3	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SNOO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	117.8150	0.000	1	117.8150	0.000	1	117.8150	0.000	1	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6a]S){1|H<1>,6|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	114.4750	0.000	1	114.4750	0.000	1	115.6513	1.294	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	115.8130	0.000	1	116.0433	1.019	3	115.6513	1.294	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){1|H<1>,1|N<3>,5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	115.1690	0.000	1	116.0433	1.019	3	115.6513	1.294	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]S){2|H<1>,5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	117.1480	0.000	1	116.0433	1.019	3	115.6513	1.294	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|C<4>,1|O<2>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	124.4450	0.136	2	123.3950	1.491	4	123.3950	1.491	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,1|O<2>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.1980	0.000	1	123.3950	1.491	4	123.3950	1.491	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|O<2>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.4920	0.000	1	123.3950	1.491	4	123.3950	1.491	4	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	112.1015	0.650	4	112.1015	0.423	4	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C){2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	116.8600	0.000	1	116.8600	0.000	1	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|Br<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	110.8790	0.000	1	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	111.2860	0.000	1	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	113.1090	0.000	1	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	124.4860	0.000	1	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|C<4>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	121.4600	0.000	1	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.3430	0.000	1	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|O<2>,4|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.7983	0.971	6	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	122.8814	1.543	16	121.6591	13.982	28	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]O){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	123.9140	0.000	1	123.9140	0.000	1	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]N[6a]Br)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|Br<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]N[6a]Br){1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	114.6760	0.000	1	114.6760	0.000	1	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SC[6a]OO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|N<3>,5|C<3>}	S(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)2	116.4250	0.000	1	116.4250	0.000	1	120.1871	22.013	36	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	116.9710	0.000	1	116.9710	0.000	1	118.2030	3.036	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]N[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]N[6a]H)(N[5a]C[5a]S){2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.4350	0.000	1	119.4350	0.000	1	118.2030	3.036	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	112.7100	1.479	2	112.7100	2.188	2	112.7100	2.188	2	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.2470	1.461	2	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.9120	0.000	1	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.9210	1.296	5	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.2058	2.495	5	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|Cl<1>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.5240	0.000	1	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.8210	2.345	2	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.1360	0.000	1	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	116.9150	0.000	1	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.9528	1.774	4	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.4615	1.301	4	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.1220	0.000	1	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.6750	0.000	1	120.6682	2.846	28	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,2|C<4>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.3120	0.000	1	121.3120	0.000	1	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.0260	0.000	1	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.7760	0.000	1	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|N<3>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.2580	1.742	2	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.5795	2.814	2	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|H<1>,1|O<2>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.0230	0.000	1	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.4284	1.568	5	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|N<3>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	117.9365	0.226	2	119.4654	3.173	14	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.5470	0.000	1	126.5470	0.000	1	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.4110	0.000	1	124.4110	0.000	1	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<2>,1|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.2770	0.000	1	124.4361	2.733	12	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.1800	1.833	9	124.4361	2.733	12	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){2|C<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.1680	0.892	2	124.4361	2.733	12	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,3|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.0950	0.000	1	124.0950	0.000	1	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	117.4080	0.000	1	117.4080	0.000	1	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]S){1|C<3>,1|N<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.4060	0.000	1	124.4060	0.000	1	121.3773	6.677	60	120.4767	13.772	117	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(SCOO){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	119.3457	1.742	4	119.3457	3.034	4	119.9290	3.976	5	118.7026	10.659	9	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(SCOO){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]S)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	122.2620	0.000	1	122.2620	0.000	1	119.9290	3.976	5	118.7026	10.659	9	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]C){2|C<4>,3|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	114.5770	0.000	1	114.5770	0.000	1	117.1695	17.481	4	118.7026	10.659	9	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	112.9400	0.000	1	116.0050	18.788	2	117.1695	17.481	4	118.7026	10.659	9	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	119.0700	0.000	1	116.0050	18.788	2	117.1695	17.481	4	118.7026	10.659	9	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a,6a]-3:C[5a,6a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]2)(CH3)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SCOO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){6|C<3>}	S(N[5a]C[5a,6a]2)(CH3)(O)2	122.0910	0.000	1	122.0910	0.000	1	117.1695	17.481	4	118.7026	10.659	9	120.3500	13.673	126	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:2:1:	3:4:1:1:	C[5a]-3:O[5a]-2:S-4:	N[5a]-3:N[5a]-2:O-1:	N[5a]-3:C-4:O-1:O-1:	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO)	C[5a](N[5a]O[5a]S)(N[5a]C[5a])(O)	S(N[5a]C[5a]O[5a])(CH3)(O)2	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO){1|N<2>}	C[5a](N[5a]O[5a]S)(N[5a]C[5a])(O){1|N<2>}	S(N[5a]C[5a]O[5a])(CH3)(O)2	124.2760	0.000	1	124.2760	0.000	1	124.2760	0.000	1	124.2760	0.000	1	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|H<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	126.6600	0.000	1	126.6600	0.000	1	124.8070	2.587	3	124.8070	2.587	3	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H){1|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	123.7710	0.000	1	123.7710	0.000	1	124.8070	2.587	3	124.8070	2.587	3	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:2:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH){1|C<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	123.9900	0.000	1	123.9900	0.000	1	124.8070	2.587	3	124.8070	2.587	3	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.8040	0.000	1	124.8040	0.000	1	124.8040	0.000	1	124.8040	0.000	1	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.2850	0.000	1	121.4790	2.183	8	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.4320	1.807	5	121.4790	2.183	8	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.1935	1.179	2	121.4790	2.183	8	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.2680	0.000	1	120.2680	0.000	1	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.5870	0.000	1	120.8540	3.211	2	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){1|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.1210	0.000	1	120.8540	3.211	2	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	117.6210	0.000	1	119.3663	4.080	3	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.8990	0.000	1	119.3663	4.080	3	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|O<2>,2|C<3>,2|C<4>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.5790	0.000	1	119.3663	4.080	3	120.8505	2.828	14	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5,5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5,5a]H)2(SC[6a]OO){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	122.0902	0.881	4	122.0902	0.775	4	122.0902	0.775	4	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	122.3440	0.000	1	122.3440	0.000	1	122.0245	0.204	2	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)2(SC[6a]OO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	N[5a](C[5a]C[5a]H)2(SC[6a]OO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(N[5a]C[5a]2)(O)2	121.7050	0.000	1	121.7050	0.000	1	122.0245	0.204	2	121.2159	2.396	20	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:2:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.0510	0.000	1	119.0510	0.000	1	119.0510	0.000	1	119.0510	0.000	1	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.9930	0.000	1	120.8015	2.839	2	120.8015	2.839	2	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.6100	0.000	1	120.8015	2.839	2	120.8015	2.839	2	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	114.5570	0.000	1	114.5570	0.000	1	116.6665	8.900	2	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S){1|H<1>,3|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.7760	0.000	1	118.7760	0.000	1	116.6665	8.900	2	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.7985	2.374	2	123.0226	2.978	5	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.8387	0.801	3	123.0226	2.978	5	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.7300	0.000	1	120.7300	0.000	1	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.8070	1.071	2	122.8070	1.146	2	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.5180	0.000	1	122.5180	0.000	1	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.1650	0.000	1	122.1650	0.000	1	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.7010	0.000	1	121.7010	0.000	1	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.2210	0.000	1	121.2210	0.000	1	122.4218	1.823	12	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.9855	0.794	2	123.0822	2.590	6	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.5990	0.544	2	123.0822	2.590	6	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.6620	0.153	2	123.0822	2.590	6	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.0640	0.000	1	120.0640	0.000	1	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,6|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.5890	0.000	1	123.5890	0.000	1	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	119.7895	3.570	2	119.7895	12.746	2	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.6720	2.991	2	122.6720	8.946	2	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SC[6a]OO){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	120.7715	4.103	2	120.7715	16.837	2	122.0437	6.034	14	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.0900	0.000	1	124.0900	0.000	1	124.0900	0.000	1	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	116.6550	0.000	1	116.6550	0.000	1	120.6330	7.186	4	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	121.9590	0.479	3	121.9590	0.229	3	120.6330	7.186	4	121.6923	5.949	35	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.8010	0.000	1	122.8010	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.7200	0.000	1	123.7200	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.0340	0.000	1	123.0340	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.7250	0.000	1	124.7250	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CClHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CClHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	127.3530	0.000	1	127.3530	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.7750	0.000	1	124.4200	1.444	5	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	123.7455	0.305	2	124.4200	1.444	5	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.4170	1.539	2	124.4200	1.444	5	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	126.4730	0.000	1	125.8645	0.741	2	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	125.2560	0.000	1	125.8645	0.741	2	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CFHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CFHH){4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	124.3900	0.000	1	124.3900	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	128.1460	0.000	1	128.1460	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.4570	0.000	1	121.4570	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	118.6410	0.000	1	118.6410	0.000	1	124.2560	5.336	16	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	952	0:SP3_SP2_SP3	N[5a]	C[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H)	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6]C[6]2H){1|C<4>,3|H<1>,4|C<3>}	S(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	122.0410	0.000	1	122.0410	0.000	1	122.0410	0.000	1	124.1257	5.291	17	122.2595	6.106	78	121.1524	11.429	218
813	727	955	0:SP2_SP2_SP3	N[5,5a]	C[5a]	P[5]	3:4:3:	3:3:4:	3:3:2:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	N[5,5a]-3:C[6a]-3:S[5]-2:S-1:	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]P[5])(C[5a]C[5a]C)(CH3)	P[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(S[5]C[5])(S)	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C){1|S<1>,2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]P[5])(C[5a]C[5a]C)(CH3){1|C<4>,1|S<1>,1|S<2>,2|C<3>}	P[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(S[5]C[5])(S){1|C<4>,1|S<1>,2|H<1>,4|C<3>}	131.4830	0.000	1	131.4830	0.000	1	131.4830	0.000	1	131.4830	0.000	1	131.4830	0.000	1	131.4830	0.000	1
813	727	955	5:SP2_SP2_SP3	N[5,5a]	C[5,5a]	P[5]	3:4:3:	3:3:3:	3:3:2:1:	C[5,5a]-3:P[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:S[5]-2:S-1:	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C)	C[5,5a](N[5,5a]C[5a]P[5])(C[5a]C[5a]C)(C[5]S[5]S)	P[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(S[5]C[5])(S)	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C){1|S<1>,2|C<3>,2|C<4>}	C[5,5a](N[5,5a]C[5a]P[5])(C[5a]C[5a]C)(C[5]S[5]S){1|C<3>,1|S<1>,2|C<4>}	P[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(S[5]C[5])(S){1|C<4>,1|S<1>,2|H<1>,4|C<3>}	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5,5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH){1|O<2>,5|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	126.7760	1.054	2	126.7760	1.110	2	125.7580	2.279	4	125.7580	2.279	4	125.7580	2.279	4	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5,5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	N(N[5a]C[5,5a]C[5a])(CCO)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	N(N[5a]C[5,5a]C[5a])(CCO)(H)	125.6290	0.000	1	125.6290	0.000	1	125.7580	2.279	4	125.7580	2.279	4	125.7580	2.279	4	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5,5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	123.8510	0.000	1	123.8510	0.000	1	125.7580	2.279	4	125.7580	2.279	4	125.7580	2.279	4	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6]	N	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]N)(C[6]C[6]HH)	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]N)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	123.8580	0.000	1	123.8580	0.000	1	123.8580	0.000	1	123.8580	0.000	1	123.8580	0.000	1	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NOO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]N)	N(N[5a]C[5a,6a]N[5a])(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NOO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]N){1|C<3>,3|H<1>}	N(N[5a]C[5a,6a]N[5a])(O)2	127.8910	0.000	1	127.8910	0.000	1	127.8910	0.000	1	127.8910	0.000	1	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N)(N[6a]C[6a])	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]N)(N[6a]C[6a]){1|C<3>,4|H<1>}	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	124.9910	0.280	2	124.9910	0.078	2	124.9910	0.078	2	124.9910	0.078	2	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a,6a]-3:N-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H)	N(N[5a]C[5a,6a]2)(O)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NOO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H){2|H<1>,3|C<3>}	N(N[5a]C[5a,6a]2)(O)2	124.9230	0.314	2	124.9230	0.099	2	124.9230	0.099	2	124.0010	2.600	3	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<4>,2|C<3>,2|H<1>}	N(N[5a]C[5a,6a]C[5a])(H)2	122.1570	0.000	1	122.1570	0.000	1	122.1570	0.000	1	124.0010	2.600	3	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){2|H<1>,3|C<3>}	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	122.8830	0.000	1	122.8935	0.000	2	124.0208	1.592	5	124.0208	1.592	5	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){2|C<3>,3|H<1>}	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	122.9040	0.000	1	122.8935	0.000	2	124.0208	1.592	5	124.0208	1.592	5	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|H<1>,1|O<2>,3|C<3>}	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	123.6800	0.000	1	124.7723	1.066	3	124.0208	1.592	5	124.0208	1.592	5	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|H<1>,4|C<3>}	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	125.3185	0.585	2	124.7723	1.066	3	124.0208	1.592	5	124.0208	1.592	5	124.5436	2.550	11	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:H-1:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H)	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<3>}	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H){1|N<3>}	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	123.9230	0.000	1	123.9230	0.000	1	123.9230	0.000	1	123.9230	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]N[5a])(CHO)(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]N[5a])(CHO)(H)	128.3950	0.000	1	128.3950	0.000	1	128.3950	0.000	1	128.3950	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:2:3:	3:3:3:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N(N[5a]C[5a]N[5a])(CCO)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NCC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N(N[5a]C[5a]N[5a])(CCO)2	128.5650	0.000	1	128.5650	0.000	1	128.5650	0.000	1	128.5650	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|C<4>}	N(N[5a]C[5a]N[5a])(O)2	125.3980	0.000	1	125.3980	0.000	1	124.9557	0.166	3	124.9557	0.166	3	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-1:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(O)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(H){1|C<3>}	N(N[5a]C[5a]N[5a])(O)2	124.7345	0.199	2	124.7345	0.039	2	124.9557	0.166	3	124.9557	0.166	3	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|H<1>}	N(N[5a]C[5a]N[5a])(CC[6]H)(H)	127.0010	0.000	1	127.0010	0.000	1	127.0010	0.000	1	127.0010	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:H-1:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	126.5594	1.708	7	126.3475	2.861	8	126.3475	2.861	8	126.3475	2.861	8	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:H-1:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.8640	0.000	1	126.3475	2.861	8	126.3475	2.861	8	126.3475	2.861	8	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H)	N(N[5a]C[5a]2)(CCC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|C<2>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	N(N[5a]C[5a]2)(CCC)(H)	125.5020	0.000	1	125.5020	0.000	1	126.4050	0.704	5	126.4050	0.704	5	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[6]H)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[6]H)(H)	126.9485	0.028	2	126.9485	0.001	2	126.4050	0.704	5	126.4050	0.704	5	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CNN)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CNN)(H)	126.3130	1.179	2	126.3130	1.391	2	126.4050	0.704	5	126.4050	0.704	5	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[5]HH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[5]HH)(H)	127.3375	2.907	2	127.3375	8.450	2	127.3375	8.450	2	127.3375	8.450	2	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N(N[5a]C[5a]2)(H)2	123.2045	1.138	2	123.2045	1.294	2	123.2045	1.294	2	123.2045	1.294	2	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO){1|C<3>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	126.9400	0.000	1	126.9400	0.000	1	126.9400	0.000	1	126.9400	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(NCH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){1|C<3>,1|N<2>}	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	124.8825	0.036	2	124.8825	0.001	2	124.8825	0.001	2	122.8310	8.712	4	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H){1|C<4>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	122.9360	0.000	1	122.9360	0.000	1	122.9360	0.000	1	122.8310	8.712	4	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	118.6230	0.000	1	118.6230	0.000	1	118.6230	0.000	1	122.8310	8.712	4	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl)	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl){1|C<3>,1|C<4>}	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|N<3>,1|O<2>,2|N<2>}	N(N[5a]C[5a]2)(H)2	131.3205	0.810	2	131.3205	0.656	2	131.3205	0.656	2	129.2192	6.502	4	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	N(N[5a]C[5a]2)(H)2	127.1180	1.090	2	127.1180	1.189	2	127.1180	1.189	2	129.2192	6.502	4	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	125.9070	0.000	1	125.9070	0.000	1	126.7408	2.224	5	126.7408	2.224	5	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[6a]N[5a])2(NCH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	126.9492	1.636	4	126.9492	2.675	4	126.7408	2.224	5	126.7408	2.224	5	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5a]O[5a])(N[5a]C[5,5a]N)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)(NCH){1|O<2>,5|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5a]O[5a])(N[5a]C[5,5a]N){1|H<1>,6|C<3>}	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	123.6595	0.774	2	123.6595	0.600	2	123.6595	0.600	2	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2)	N(N[5a]C[5,5a]C[5a])(CCO)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2){2|H<1>,6|C<3>}	N(N[5a]C[5,5a]C[5a])(CCO)(H)	124.8510	0.000	1	124.8510	0.000	1	125.4690	0.764	2	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2){2|H<1>,6|C<3>}	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	126.0870	0.000	1	126.0870	0.000	1	125.4690	0.764	2	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a,6]C[5])(N[5a]C[5a,6]N)(C[6a]C[6a]2)	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(NCH){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]C[5])(N[5a]C[5a,6]N)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	N(N[5a]C[5a,6]C[5a])(CC[6a]O)(H)	124.7960	0.000	1	124.7960	0.000	1	124.7960	0.000	1	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N){1|O<2>,7|C<3>}	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	123.8845	0.252	2	123.8845	0.064	2	123.8845	0.064	2	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,6|C<3>}	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	125.7330	0.000	1	125.7330	0.000	1	125.0917	0.312	3	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(N[5a]C[5a,6a]C[5a])(CCO)(H)	124.7090	0.000	1	124.7090	0.000	1	125.0917	0.312	3	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(NCH){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(N[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	124.8330	0.000	1	124.8330	0.000	1	125.0917	0.312	3	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]C)2(NCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	122.3525	0.845	2	122.3525	0.714	2	122.3525	0.714	2	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH)	N(N[5a]C[5a]2)(CCC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH){1|H<1>}	N(N[5a]C[5a]2)(CCC)(H)	125.4640	0.000	1	125.4640	0.000	1	125.4640	0.000	1	124.3282	1.477	13	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]N)	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]N){1|Cl<1>,1|N<3>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	123.8750	0.000	1	123.8750	0.000	1	123.8750	0.000	1	123.8750	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NHH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	N(N[5a]C[5a,6a]C[5a])(H)2	127.1150	0.000	1	127.1150	0.000	1	127.1150	0.000	1	127.1150	0.000	1	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]C)2(NCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]C)2(NCH){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|C<4>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	123.9497	0.697	4	123.9497	0.486	4	123.9497	0.486	4	123.9497	0.486	4	125.5828	4.967	58	125.4145	4.498	74
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5,5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5,5a]-3:C[5a]-3:N-3:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N(N[5a]C[5,5a]C[5a])(H)2	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,1|N<2>,1|N<3>}	N(N[5a]C[5,5a]C[5a])(H)2	129.7210	0.000	1	126.4805	21.002	2	126.4805	21.002	2	126.4805	21.002	2	126.0463	11.066	3	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5,5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5,5a]-3:C[5a]-3:N-3:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N(N[5a]C[5,5a]C[5a])(H)2	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,2|N<3>}	N(N[5a]C[5,5a]C[5a])(H)2	123.2400	0.000	1	126.4805	21.002	2	126.4805	21.002	2	126.4805	21.002	2	126.0463	11.066	3	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5,5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5,6a]-3:C[5,5a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]C[5a]N){1|H<1>,1|O<1>,4|C<3>}	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	125.1780	0.000	1	125.1780	0.000	1	125.1780	0.000	1	125.1780	0.000	1	126.0463	11.066	3	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a,5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a])(NHH)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]N)	N(N[5a]C[5a,5a]N[5a])(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a])(NHH){1|N<2>,3|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]N){2|N<3>}	N(N[5a]C[5a,5a]N[5a])(H)2	130.1340	0.000	1	130.1340	0.000	1	130.1340	0.000	1	130.1340	0.000	1	129.8430	0.169	2	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a,5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a,5a]C[5a])(H)2	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	N(N[5a]C[5a,5a]C[5a])(H)2	129.5520	0.000	1	129.5520	0.000	1	129.5520	0.000	1	129.5520	0.000	1	129.8430	0.169	2	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|Cl<1>,1|H<1>,2|C<3>}	N(N[5a]C[5a,6a]C[5a])(H)2	127.4110	0.000	1	127.4110	0.000	1	127.4110	0.000	1	127.4110	0.000	1	126.9108	7.570	4	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6]-4:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<3>,4|H<1>}	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	122.8940	0.000	1	122.8940	0.000	1	122.8940	0.000	1	122.8940	0.000	1	126.9108	7.570	4	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NCC){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	N(N[5a]C[5a,6a]C[5a])(CH3)2	128.6690	0.379	2	128.6690	0.144	2	128.6690	0.144	2	128.6690	0.144	2	126.9108	7.570	4	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]N[5a])(H)2	130.6480	2.691	3	130.6480	7.241	3	130.6480	7.241	3	130.6480	7.241	3	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:H-1:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H)	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<3>}	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H){1|N<3>}	N(N[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:1:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NCH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NCH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]N[5a])(CCHH)(H)	126.9690	0.000	1	126.9690	0.000	1	126.9690	0.000	1	126.9690	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N(N[5a]C[5a]N[5a])(H)2	126.7100	0.000	1	126.7100	0.000	1	126.7100	0.000	1	126.7100	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(NHH){1|N<3>}	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(NOO){1|N<3>}	N(N[5a]C[5a]N[5a])(H)2	132.8360	0.564	8	132.8360	0.318	8	132.0788	5.438	9	132.0788	5.438	9	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]N[5a])(H)2	126.0210	0.000	1	126.0210	0.000	1	132.0788	5.438	9	132.0788	5.438	9	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]N[5a])(H)2	126.5310	0.000	1	126.5310	0.000	1	126.5310	0.000	1	126.5310	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(NHH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|H<1>}	N(N[5a]C[5a]N[5a])(H)2	124.8210	0.000	1	124.8210	0.000	1	125.8810	2.247	2	126.9213	4.370	3	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(H)2	126.9410	0.000	1	126.9410	0.000	1	125.8810	2.247	2	126.9213	4.370	3	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH)	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N(N[5a]C[5a]N[5a])(H)2	129.0020	0.000	1	129.0020	0.000	1	129.0020	0.000	1	126.9213	4.370	3	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:S-4:H-1:	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O)	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O){1|H<1>,2|C<3>}	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	123.0450	0.000	1	123.0450	0.000	1	123.0450	0.000	1	123.0450	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<3>,2|N<2>}	N(N[5a]C[5a]N[5a])(H)2	132.6223	0.675	3	131.6270	4.267	4	131.6270	4.267	4	131.6270	4.267	4	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){1|N<2>,1|N<3>}	N(N[5a]C[5a]N[5a])(H)2	128.6410	0.000	1	131.6270	4.267	4	131.6270	4.267	4	131.6270	4.267	4	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NN)	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NN){1|N<3>}	N(N[5a]C[5a]N[5a])(CCHH)(H)	124.5377	0.363	3	124.5377	0.132	3	124.5377	0.132	3	124.8297	0.429	4	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:O-2:	N[5a]-3:C[5]-4:H-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]N)(OC)	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]N)(OC){1|C<3>}	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	125.7060	0.000	1	125.7060	0.000	1	125.7060	0.000	1	124.8297	0.429	4	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:2:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CC)	N(N[5a]C[5a]N[5a])(CCHH)2	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CC){1|H<1>,2|C<3>}	N(N[5a]C[5a]N[5a])(CCHH)2	122.3740	0.000	1	122.3740	0.000	1	122.3740	0.000	1	122.3740	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]N)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(NHH){1|C<3>,3|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]N){1|C<3>,1|N<2>,3|N<3>}	N(N[5a]C[5a]N[5a])(H)2	123.4325	0.120	2	123.4325	0.014	2	123.4325	0.014	2	126.0723	13.701	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH){1|N<3>}	N(N[5a]C[5a]N[5a])(H)2	123.5410	0.000	1	123.5410	0.000	1	127.1282	15.670	5	126.0723	13.701	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	N(N[5a]C[5a]N[5a])(H)2	126.3270	0.000	1	126.3270	0.000	1	127.1282	15.670	5	126.0723	13.701	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	N(N[5a]C[5a]N[5a])(H)2	131.0640	0.000	1	131.0640	0.000	1	127.1282	15.670	5	126.0723	13.701	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	N(N[5a]C[5a]N[5a])(H)2	123.2570	0.000	1	123.2570	0.000	1	127.1282	15.670	5	126.0723	13.701	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	N(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	N(N[5a]C[5a]N[5a])(H)2	131.4520	0.000	1	131.4520	0.000	1	127.1282	15.670	5	126.0723	13.701	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	N(N[5a]C[5a]N[5a])(CCHH)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	N(N[5a]C[5a]N[5a])(CCHH)(H)	130.8890	0.000	1	130.8890	0.000	1	130.8890	0.000	1	130.8890	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]N)	N(N[5a]C[5a]N[5a])(CCHH)2	N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NCC){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]N){2|H<1>,4|C<3>}	N(N[5a]C[5a]N[5a])(CCHH)2	125.6070	0.000	1	125.6070	0.000	1	125.6070	0.000	1	125.2035	0.326	2	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH)	N(N[5a]C[5a]N[5a])(CCHH)2	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH){3|C<3>}	N(N[5a]C[5a]N[5a])(CCHH)2	124.8000	0.000	1	124.8000	0.000	1	124.8000	0.000	1	125.2035	0.326	2	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:H-1:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	126.1773	1.220	12	126.0597	1.245	15	126.0597	1.245	15	126.0597	1.245	15	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:H-1:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	N(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.5893	0.331	3	126.0597	1.245	15	126.0597	1.245	15	126.0597	1.245	15	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:2:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO)	N(N[5a]C[5a]N[5a])(CCHH)2	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO){1|H<1>,2|C<3>}	N(N[5a]C[5a]N[5a])(CCHH)2	123.0550	0.000	1	123.0550	0.000	1	123.0550	0.000	1	123.0550	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	N(N[5a]C[5a]2)(H)2	125.2820	0.000	1	125.2820	0.000	1	127.1069	7.716	18	127.1069	7.716	18	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	N(N[5a]C[5a]2)(H)2	128.2972	3.709	4	128.2972	13.759	4	127.1069	7.716	18	127.1069	7.716	18	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|O<1>}	N(N[5a]C[5a]2)(H)2	124.2420	0.000	1	124.2420	0.000	1	127.1069	7.716	18	127.1069	7.716	18	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(H)2	127.1009	2.571	12	127.1009	6.608	12	127.1069	7.716	18	127.1069	7.716	18	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[6a]N[6a]2)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>}	N(C[6a]N[6a]2)(N[5a]C[5a]2)(H)	125.6600	0.000	1	125.6600	0.000	1	125.6600	0.000	1	125.6600	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(H){2|N<3>}	N(N[5a]C[5a]2)(CCHH)(H)	122.9370	0.000	1	122.9370	0.000	1	127.0512	11.385	17	127.0512	11.385	17	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CCHH)(H)	127.2705	1.412	2	127.2705	1.994	2	127.0512	11.385	17	127.0512	11.385	17	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[6a]CH)(H)	127.3385	4.338	2	127.3385	18.819	2	127.0512	11.385	17	127.0512	11.385	17	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	N[5a](C[5a]N[5a]H)2(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[6a]HO)(H)	127.3096	3.610	12	127.3096	13.032	12	127.0512	11.385	17	127.0512	11.385	17	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NH){1|C<3>}	N(N[5a]C[5a]2)(H)2	120.7910	0.000	1	120.7910	0.000	1	120.7910	0.000	1	124.5360	14.211	5	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	N(N[5a]C[5a]2)(H)2	122.7450	0.000	1	122.7450	0.000	1	125.4723	13.105	4	124.5360	14.211	5	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	N(N[5a]C[5a]2)(H)2	123.6720	0.000	1	123.6720	0.000	1	125.4723	13.105	4	124.5360	14.211	5	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	N(N[5a]C[5a]2)(H)2	127.7360	4.288	2	127.7360	18.386	2	125.4723	13.105	4	124.5360	14.211	5	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5,5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	N(N[5a]C[5,5a]C[5a])(H)2	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH){1|C<3>,1|N<2>}	N(N[5a]C[5,5a]C[5a])(H)2	126.7830	5.016	2	126.7830	25.162	2	126.7830	25.162	2	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH)	N(N[5a]C[5a,5a]C[5a])(H)2	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<2>}	N(N[5a]C[5a,5a]C[5a])(H)2	124.1330	0.000	1	124.1330	0.000	1	124.1330	0.000	1	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH){1|N<3>}	N(N[5a]C[5a]2)(H)2	131.4830	0.000	1	131.4830	0.000	1	131.4830	0.000	1	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|C<3>,3|N<3>}	N(N[5a]C[5a]2)(H)2	131.0893	0.429	3	131.0893	0.184	3	131.0893	0.184	3	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(H)2	123.4310	0.000	1	126.2730	16.154	2	126.9090	7.376	6	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	129.1150	0.000	1	126.2730	16.154	2	126.9090	7.376	6	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C[6])2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[6])2(NHH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(H)2	127.2075	2.958	2	127.2270	6.503	4	126.9090	7.376	6	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C[6])2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[6])2(NHH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	127.2465	3.280	2	127.2270	6.503	4	126.9090	7.376	6	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	N(N[5a]C[5a]2)(H)2	132.0990	0.000	1	132.0990	0.000	1	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N(N[5a]C[5a]2)(H)2	123.4980	0.000	1	123.4980	0.000	1	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|C<3>}	N(N[5a]C[5a]2)(H)2	122.1030	0.000	1	122.1030	0.000	1	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N(N[5a]C[5a]2)(H)2	122.6180	0.000	1	123.6987	0.879	3	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	N(N[5a]C[5a]2)(H)2	124.2390	0.085	2	123.6987	0.879	3	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N(N[5a]C[5a]2)(H)2	123.7503	0.596	3	123.7503	0.355	3	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|H<1>}	N(N[5a]C[5a]2)(H)2	129.1085	0.016	2	129.1085	0.000	2	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	N(N[5a]C[5a]2)(H)2	122.8240	0.297	2	122.8240	0.088	2	124.9163	9.709	13	126.4545	12.250	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N(N[5a]C[5a]2)(CCHH)(H)	130.4570	0.000	1	130.4570	0.000	1	130.4570	0.000	1	130.4570	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>}	N(N[5a]C[5a]2)(H)2	127.4085	0.203	2	127.4085	0.041	2	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH){1|N<3>}	N(N[5a]C[5a]2)(H)2	129.6650	0.190	2	129.6650	0.036	2	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH){1|C<3>,1|O<1>}	N(N[5a]C[5a]2)(H)2	125.2777	0.516	3	125.2777	0.266	3	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(H)2	125.3050	0.000	1	125.3050	0.000	1	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	N(N[5a]C[5a]2)(H)2	124.2080	0.000	1	124.2080	0.000	1	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN){1|S<2>}	N(N[5a]C[5a]2)(H)2	124.0150	0.000	1	124.0150	0.000	1	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CN[5a]HH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CN[5a]HH){1|S<2>}	N(N[5a]C[5a]2)(H)2	128.1320	0.000	1	128.1320	0.000	1	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<4>}	N(N[5a]C[5a]2)(H)2	126.7163	2.297	8	126.7163	5.277	8	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	N(N[5a]C[5a]2)(H)2	126.6945	3.894	2	126.6945	15.164	2	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	N(N[5a]C[5a]2)(H)2	126.6592	2.699	6	126.6592	7.284	6	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)2(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO){1|C<4>}	N(N[5a]C[5a]2)(H)2	126.6505	3.888	4	126.6505	15.113	4	126.6231	5.879	31	126.6231	5.879	31	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]HH)(H)	126.3767	0.094	3	126.3767	0.009	3	126.2435	0.077	4	126.2435	0.077	4	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]HH)(H)	125.8440	0.000	1	125.8440	0.000	1	126.2435	0.077	4	126.2435	0.077	4	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N(N[5a]C[5a]2)(H)2	124.5340	0.000	1	124.5340	0.000	1	125.7043	0.932	7	125.7043	0.932	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N(N[5a]C[5a]2)(H)2	125.3410	0.894	3	125.3410	0.799	3	125.7043	0.932	7	125.7043	0.932	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N(N[5a]C[5a]2)(H)2	125.9440	0.000	1	125.9440	0.000	1	125.7043	0.932	7	125.7043	0.932	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N(N[5a]C[5a]2)(H)2	126.4580	0.000	1	126.4580	0.000	1	125.7043	0.932	7	125.7043	0.932	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH){1|C<4>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|H<1>}	N(N[5a]C[5a]2)(H)2	126.9710	0.000	1	126.9710	0.000	1	125.7043	0.932	7	125.7043	0.932	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H){1|C<4>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	125.6130	0.000	1	125.6130	0.000	1	125.6130	0.000	1	123.9090	5.807	2	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N(N[5a]C[5a]2)(CC[6a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	N(N[5a]C[5a]2)(CC[6a]O)(H)	122.2050	0.000	1	122.2050	0.000	1	122.2050	0.000	1	123.9090	5.807	2	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6]-4:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){2|C<3>}	N(N[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)	127.8000	0.000	1	127.8000	0.000	1	127.8000	0.000	1	125.0086	2.567	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NCH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	N(N[5a]C[5a]2)(CCHH)(H)	122.3960	0.000	1	122.3960	0.000	1	122.3960	0.000	1	125.0086	2.567	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N(N[5a]C[5a]2)(CC[6a]HH)(H)	124.6000	0.000	1	124.6000	0.000	1	124.9728	0.194	5	125.0086	2.567	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N(N[5a]C[5a]2)(CC[6a]HH)(H)	125.0660	0.448	4	125.0660	0.201	4	124.9728	0.194	5	125.0086	2.567	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	N(N[5a]C[5a]2)(CH3)2	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(NCC){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|C<3>,1|H<1>}	N(N[5a]C[5a]2)(CH3)2	126.7366	0.984	8	126.7366	0.968	8	126.7366	0.968	8	126.7366	0.968	8	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]N)(N[5a]C[5a,6a])	N(N[5a]C[5a,6a]C[5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NHH){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]N)(N[5a]C[5a,6a]){2|H<1>,4|C<3>}	N(N[5a]C[5a,6a]C[5a])(H)2	124.8120	0.000	1	124.8120	0.000	1	124.8120	0.000	1	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<2>,2|N<3>}	N(N[5a]C[5a]2)(H)2	132.0020	1.015	2	132.2687	0.729	3	132.2687	0.729	3	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|N<3>,2|N<2>}	N(N[5a]C[5a]2)(H)2	132.8020	0.000	1	132.2687	0.729	3	132.2687	0.729	3	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(H)2	125.5825	0.227	2	125.5825	0.052	2	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(H)2	130.0500	0.000	1	127.5595	12.405	2	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	125.0690	0.000	1	127.5595	12.405	2	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|O<1>,2|C<3>,3|H<1>}	N(N[5a]C[5a]2)(H)2	126.8960	0.000	1	126.8960	0.000	1	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	N(N[5a]C[5a]2)(H)2	130.7560	1.082	2	130.7560	1.170	2	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	126.5575	2.592	2	126.6376	4.716	26	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	N(N[5a]C[5a]2)(H)2	126.6280	0.431	2	126.6376	4.716	26	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	126.6457	2.299	22	126.6376	4.716	26	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	N(N[5a]C[5a]2)(H)2	127.0775	1.336	2	126.8584	0.496	8	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[6a]N[5a])2(NHH)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[6a]N[5a])2(NHH){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	126.7853	0.559	6	126.8584	0.496	8	126.8814	4.272	41	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(H)2	129.4510	0.000	1	129.4510	0.000	1	129.4510	0.000	1	127.2436	5.872	46	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N(C[6a]N[6a]2)(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NC[6a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	N(C[6a]N[6a]2)(N[5a]C[5a]2)(H)	128.0700	0.000	1	128.0700	0.000	1	128.0700	0.000	1	128.0700	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|O<1>,2|C<3>,3|H<1>}	N(N[5a]C[5a]2)(CC[6a]HH)(H)	126.8380	0.000	1	126.8380	0.000	1	126.8693	6.788	7	126.8693	6.788	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[6a]N[5a])2(NCH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]HH)(H)	N[5a](C[5a]C[6a]N[5a])2(NCH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[6a]HH)(H)	126.8745	2.854	6	126.8745	8.145	6	126.8693	6.788	7	126.8693	6.788	7	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	N(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	N(N[5a]C[5a]2)(H)2	121.1530	0.000	1	121.1530	0.000	1	121.1530	0.000	1	121.1530	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:1:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2)	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	N[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C[6a])(NCH){6|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]N)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,6|C<3>}	N(N[5a]C[5,5a]C[5a])(CC[6a]O)(H)	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]N)	N(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]N){2|C<3>,2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	N(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	N(N[5a]C[5a]2)(CCHH)(H)	130.0230	0.000	1	130.0230	0.000	1	130.0230	0.000	1	130.0230	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(NCC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	N(N[5a]C[5a]2)(CH3)2	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(NCC){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|C<3>,3|H<1>}	N(N[5a]C[5a]2)(CH3)2	123.1368	0.768	8	123.1368	0.590	8	124.3143	16.484	26	124.3143	16.484	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]2)2(NCC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	N(N[5a]C[5a]2)(CH3)2	N[5a](C[5a]C[5a]2)2(NCC){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CH3)2	124.8376	4.802	18	124.8376	23.056	18	124.3143	16.484	26	124.3143	16.484	26	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(NC[6a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	N(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)	124.3820	0.000	1	124.3820	0.000	1	124.3820	0.000	1	124.3820	0.000	1	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP2_SP2_SP3	N[5a]	C[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	N(N[5a]C[5a,6a]C[5a])(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NCC){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	N(N[5a]C[5a,6a]C[5a])(CH3)2	120.9590	0.236	2	120.9590	0.056	2	120.9590	0.056	2	120.9590	0.056	2	126.5559	9.928	269	126.5791	9.850	278
813	727	956	0:SP3_SP2_SP2	N[5a]	C[5a]	N	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:S[5a]-2:N-3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:S-4:S-4:	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NSS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O)	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NSS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O){1|H<1>,2|C<3>}	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1
813	727	959	0:SP2_SP2_SP3	N[5,5a]	C[5a]	S[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,5a]-3:S[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-3:	C[5,6a]-3:N[5,5a]-3:O-1:O-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH){1|H<1>,2|O<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2{1|H<1>,5|C<3>}	134.0620	0.000	1	134.0620	0.000	1	134.0620	0.000	1	134.0620	0.000	1	134.0735	0.000	2	134.0735	0.000	2
813	727	959	0:SP2_SP2_SP3	N[5,5a]	C[5a]	S[5]	3:4:3:	3:3:4:	3:3:1:1:	C[5,5a]-3:S[5]-4:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	C[5,6a]-3:N[5,5a]-3:O-1:O-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,2|O<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2{1|C<4>,1|H<1>,4|C<3>}	134.0850	0.000	1	134.0850	0.000	1	134.0850	0.000	1	134.0850	0.000	1	134.0735	0.000	2	134.0735	0.000	2
813	727	959	0:SP3_SP2_SP3	N[5,5a]	C[5a]	S[5]	3:3:4:	3:3:1:	3:2:1:1:	N[5,5a]-3:C[5a]-3:S[5]-4:	C[5a,6]-3:N[5,5a]-3:O-1:	N[5,5a]-3:N[5]-2:O-1:O-1:	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO)	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]S[5])(O)	S[5](N[5,5a]N[5,5a]C[5a])(N[5]C[5])(O)2	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO){1|N<3>,2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]S[5])(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|O<1>}	S[5](N[5,5a]N[5,5a]C[5a])(N[5]C[5])(O)2{1|N<3>,1|O<1>,2|C<3>}	121.0140	0.000	1	121.0140	0.000	1	121.0140	0.000	1	121.0140	0.000	1	121.0140	0.000	1	121.0140	0.000	1
813	727	959	5:SP2_SP2_SP3	N[5,5a]	C[5,5a]	S[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:O-1:O-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2{1|C<4>,1|H<1>,4|C<3>}	115.1800	0.000	1	115.0210	0.051	2	115.0210	0.051	2	115.0210	0.051	2	115.0210	0.051	2	115.0210	0.051	2
813	727	959	5:SP2_SP2_SP3	N[5,5a]	C[5,5a]	S[5]	3:4:3:	3:3:3:	3:3:1:1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5,6a]-3:N[5,5a]-3:O-1:O-1:	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H)	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H){1|H<1>,2|O<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(O)2{1|H<1>,5|C<3>}	114.8620	0.000	1	115.0210	0.051	2	115.0210	0.051	2	115.0210	0.051	2	115.0210	0.051	2	115.0210	0.051	2
813	727	960	0:SP2_SP2_SP2	N[5,5a]	C[5a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:C[6a]-3:N[5a]-2:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5])	C[5a](N[5,5a]C[5,5a]N[5])(C[6a]C[6a]N[6a])(N[5a]N[5a])	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]C)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](N[5,5a]C[5,5a]N[5])(C[6a]C[6a]N[6a])(N[5a]N[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]C){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	140.9620	0.000	1	140.9620	0.000	1	140.9620	0.000	1	138.8960	8.537	2	138.3107	1.942	8	138.3107	1.942	8
813	727	960	0:SP2_SP2_SP2	N[5,5a]	C[5a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-3:N-2:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<2>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN){1|C<3>,1|N<3>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N){1|N<3>,3|N<2>}	136.8300	0.000	1	136.8300	0.000	1	136.8300	0.000	1	138.8960	8.537	2	138.3107	1.942	8	138.3107	1.942	8
813	727	960	0:SP2_SP2_SP2	N[5,5a]	C[5a]	N[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-3:N-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]H)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]H){1|N<2>,3|N<3>}	138.0255	1.552	2	138.0255	2.409	2	138.1157	0.828	6	138.1157	0.828	6	138.3107	1.942	8	138.3107	1.942	8
813	727	960	0:SP2_SP2_SP2	N[5,5a]	C[5a]	N[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-3:N-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<3>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N){1|N<2>,3|N<3>}	137.7870	0.124	3	138.1608	0.569	4	138.1157	0.828	6	138.1157	0.828	6	138.3107	1.942	8	138.3107	1.942	8
813	727	960	0:SP2_SP2_SP2	N[5,5a]	C[5a]	N[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-3:N-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N){1|H<1>,1|N<2>,2|N<3>}	139.2820	0.000	1	138.1608	0.569	4	138.1157	0.828	6	138.1157	0.828	6	138.3107	1.942	8	138.3107	1.942	8
813	727	960	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	N[5]	3:3:2:	3:2:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]H)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]H){1|H<1>,2|N<3>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N){1|H<1>,1|N<2>,2|N<3>}	113.5300	0.000	1	113.5300	0.000	1	114.0876	0.325	7	114.0876	0.325	7	113.4387	1.316	10	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	N[5]	3:3:2:	3:2:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]H)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N){1|N<3>,2|H<1>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]H){1|N<2>,3|N<3>}	113.8550	0.850	2	113.8550	0.722	2	114.0876	0.325	7	114.0876	0.325	7	113.4387	1.316	10	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	N[5]	3:3:2:	3:2:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<2>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N){1|H<1>,2|N<2>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N){1|N<3>,3|N<2>}	114.8490	0.000	1	114.3432	0.183	4	114.0876	0.325	7	114.0876	0.325	7	113.4387	1.316	10	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	N[5]	3:3:2:	3:2:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-2:N[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<3>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a])(N[5]C[5]N){1|H<1>,2|N<3>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]N){1|N<2>,3|N<3>}	114.1747	0.322	3	114.3432	0.183	4	114.0876	0.325	7	114.0876	0.325	7	113.4387	1.316	10	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	N[5]	3:3:2:	3:3:3:	3:3:	C[5,5a]-3:C[5a]-3:N[5]-2:	N[5,5a]-3:N[5a]-3:N[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5])	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a]H)(N[5]C[5]H)	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]C)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a]H)(N[5]C[5]H){1|C<3>,1|C<4>}	N[5](N[5,5a]C[5,5a]C[5a])(C[5]N[5]C){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	113.4387	1.316	10	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,5a]	C[5,5a]	N[5]	3:4:2:	3:3:3:	3:3:	C[5,5a]-3:B[5a]-4:N[5]-2:	C[5,5a]-3:N[5,5a]-3:C[5a]-3:	N[5,5a]-3:N[5,5a]-3:	N[5,5a](C[5,5a]C[5,5a]C[5a])(B[5a]O[5a]C[6]2)(N[5]N[5,5a])	C[5,5a](C[5,5a]N[5,5a]C[5a])(N[5,5a]B[5a]N[5])(C[5a]O[5a]O)	N[5](N[5,5a]C[5,5a]B[5a])2	N[5,5a](C[5,5a]C[5,5a]C[5a])(B[5a]O[5a]C[6]2)(N[5]N[5,5a]){1|B<4>,1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[5,5a](C[5,5a]N[5,5a]C[5a])(N[5,5a]B[5a]N[5])(C[5a]O[5a]O){1|B<4>,2|C<4>,2|O<2>}	N[5](N[5,5a]C[5,5a]B[5a])2{2|C<3>,2|O<2>,4|C<4>}	112.0150	0.140	2	112.0150	0.020	2	112.0150	0.020	2	112.0150	0.020	2	113.4387	1.316	10	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:2:3:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:N[6a]-2:N[5]-3:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]C)(N[5]C[5])	C[5,6a](N[5,6a]C[6a]N[5])(N[6a]C[6a])(N[5]C[5]H)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]C)(N[5]C[5]){1|C<3>,3|H<1>}	C[5,6a](N[5,6a]C[6a]N[5])(N[6a]C[6a])(N[5]C[5]H){1|C<3>,1|H<1>,2|C<4>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	111.5072	0.129	5	111.5072	0.017	5	111.5293	0.073	7	111.5293	0.073	7	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:2:3:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:N[6a]-2:N[5]-3:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]H)(N[5]C[5])	C[5,6a](N[5,6a]C[6a]N[5])(N[6a]C[6a])(N[5]C[5]H)	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<3>,3|H<1>}	C[5,6a](N[5,6a]C[6a]N[5])(N[6a]C[6a])(N[5]C[5]H){1|C<3>,3|H<1>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<3>,1|N<2>,2|H<1>}	111.5845	0.603	2	111.5845	0.364	2	111.5293	0.073	7	111.5293	0.073	7	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6]-3:N[5,6a]-3:N[6a]-2:	N[5,6a]-3:C[5,6]-3:	N[5,6a](C[5,6a]N[5,6]N[6a])(C[6a]C[6a]C)(N[5]C[5,6])	C[5,6a](N[5,6]C[5,6]C[6])(N[5,6a]C[6a]N[5])(N[6a]C[6a])	N[5](N[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	N[5,6a](C[5,6a]N[5,6]N[6a])(C[6a]C[6a]C)(N[5]C[5,6]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,6a](N[5,6]C[5,6]C[6])(N[5,6a]C[6a]N[5])(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	111.4600	0.000	1	111.4600	0.000	1	111.4600	0.000	1	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Cu)(N[6a]C[6a])	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Cu<5>,1|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Cu)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Cu<5>,1|C<3>,1|N<2>,1|O<1>}	110.6675	0.568	2	110.6675	0.322	2	110.5849	0.164	8	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Ni)(N[6a]C[6a])	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Ni<6>,1|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Ni)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Ni<6>,1|C<3>,1|N<2>,1|O<1>}	110.4770	0.097	3	110.4770	0.009	3	110.5849	0.164	8	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Pd)(N[6a]C[6a])	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Pd<4>,1|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Pd)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Pd<4>,1|C<3>,1|N<2>,1|O<1>}	111.1280	0.000	1	111.1280	0.000	1	110.5849	0.164	8	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5])	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Pt)(N[6a]C[6a])	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[6a]O)(N[5]C[5]){1|Pt<4>,1|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a]N[5])(N[5]C[5]Pt)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Pt<4>,1|C<3>,1|N<2>,1|O<1>}	110.3925	0.626	2	110.3925	0.392	2	110.5849	0.164	8	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[5,6a]-3:N[5]-2:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5])	C[5,6a](N[5,6a]C[6a,6a]N[5])(N[5]C[5]Cd)(N[6a]N[6a])	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5]){1|Cd<6>,1|N<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a,6a]N[5])(N[5]C[5]Cd)(N[6a]N[6a]){1|H<1>,2|C<3>}	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H){1|Cd<6>,1|N<2>,2|C<3>}	110.9700	0.000	1	110.9700	0.000	1	111.0595	0.016	2	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	960	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[5,6a]-3:N[5]-2:	N[5,6a]-3:N[5]-3:N[6a]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5])	C[5,6a](N[5,6a]C[6a,6a]N[5])(N[5]C[5]Mn)(N[6a]N[6a])	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]N[5])(N[5]C[5]){1|Mn<6>,1|N<2>,2|C<3>,2|H<1>}	C[5,6a](N[5,6a]C[6a,6a]N[5])(N[5]C[5]Mn)(N[6a]N[6a]){1|H<1>,2|C<3>}	N[5](N[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H){1|Mn<6>,1|N<2>,2|C<3>}	111.1490	0.000	1	111.1490	0.000	1	111.0595	0.016	2	110.7507	0.208	11	111.0535	0.301	18	111.9054	1.983	28
813	727	961	0:SP2_SP2_SP3	N[5a,6]	C[5a,6a]	S[6]	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S[6]-4:	C[5a,6a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]S[6])(C[6a]C[6a]H)	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a,6]S[6])(C[6a]C[6a]H){1|H<1>,2|O<1>,5|C<3>}	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,6|C<3>}	120.1290	0.000	1	120.1290	0.000	1	120.1290	0.000	1	120.1290	0.000	1	120.1290	0.000	1	120.1290	0.000	1
813	727	961	0:SP3_SP2_SP3	N[5a,6]	C[5a,6a]	S[6]	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6,6a]-3:C[5a,6a]-3:S[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]S[6])(C[6a]C[6a]H)	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO){1|H<1>,2|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6,6a]S[6])(C[6a]C[6a]H){2|H<1>,2|O<1>,4|C<3>}	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2{6|C<3>}	123.6710	0.000	1	123.6710	0.000	1	123.6710	0.000	1	123.6710	0.000	1	123.6710	0.000	1	123.6710	0.000	1
813	727	961	6:SP2_SP2_SP3	N[5a,6]	C[5a,6]	S[6]	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6a]-3:C[5a,6]-3:S[6]-4:	C[5a,6a]-3:N[5a,6]-3:C[6]-3:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO)	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]S[6])(C[6]C[6,6a]C[5a])	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]C[6])(S[6]C[6,6a]OO){1|H<1>,6|C<3>}	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]S[6])(C[6]C[6,6a]C[5a]){1|H<1>,2|O<1>,7|C<3>}	S[6](N[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O)2{1|H<1>,6|C<3>}	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	121.3335	7.438	2	121.3335	7.438	2
813	727	961	6:SP2_SP2_SP3	N[5a,6]	C[5a,6]	S[6]	3:4:2:	3:3:2:	3:2:1:1:	C[5a,6]-3:S[6]-4:N[5a]-2:	N[5a,6]-3:C[5a]-3:O[6]-2:	N[5a,6]-3:N[6]-2:O-1:O-1:	N[5a,6](C[5a,6]C[5a]O[6])(S[6]N[6]OO)(N[5a]C[5a])	C[5a,6](N[5a,6]N[5a]S[6])(C[5a]C[5a]C)(O[6]C[6])	S[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(O)2	N[5a,6](C[5a,6]C[5a]O[6])(S[6]N[6]OO)(N[5a]C[5a]){1|C<3>,2|C<4>}	C[5a,6](N[5a,6]N[5a]S[6])(C[5a]C[5a]C)(O[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|O<1>}	S[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(O)2{1|N<3>,1|O<2>,2|C<3>}	123.2620	0.000	1	123.2620	0.000	1	123.2620	0.000	1	123.2620	0.000	1	121.3335	7.438	2	121.3335	7.438	2
813	727	961	6:SP3_SP2_SP3	N[5a,6]	C[5a,6,6a]	S[6]	3:3:4:	3:3:3:	3:3:1:1:	C[5a,6,6a]-3:C[5a,6a]-3:S[6]-4:	C[5a,6a]-3:C[6,6a]-3:N[5a,6]-3:	N[5a,6]-3:C[6,6a]-3:O-1:O-1:	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO)	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(N[5a,6]C[5a,6a]S[6])	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(S[6]C[6,6a]OO){1|H<1>,2|N<2>,4|C<3>}	C[5a,6,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]N[6a])(N[5a,6]C[5a,6a]S[6]){1|H<1>,2|O<1>,5|C<3>}	S[6](N[5a,6]C[5a,6,6a]C[5a,6a])(C[6,6a]C[6,6a]N[6a])(O)2{6|C<3>}	120.0730	0.000	1	120.0730	0.000	1	120.0730	0.000	1	120.0730	0.000	1	120.0730	0.000	1	120.0730	0.000	1
813	727	969	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	Ga	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a,6a]-3:Ga-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:Cl-1:Cl-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(GaCl2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Ga)(C[6a]C[6a]2)	Ga(N[5a]C[5a,6a]2)(Cl)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(GaCl2){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Ga)(C[6a]C[6a]2){2|H<1>,5|C<3>}	Ga(N[5a]C[5a,6a]2)(Cl)2	125.9975	5.229	2	125.9975	27.343	2	125.9975	27.343	2	125.9975	27.343	2	125.9975	27.343	2	125.4085	9.787	6
813	727	969	0:SP2_SP-NON_SP2	N[5a]	C[5a]	Ga	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:Ga-3:	C[6a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:Cl-1:Cl-1:	N[5a](C[5a]C[5a]C[6a])2(GaCl2)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H)	Ga(N[5a]C[5a]2)(Cl)2	N[5a](C[5a]C[5a]C[6a])2(GaCl2){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H){2|H<1>,3|C<3>}	Ga(N[5a]C[5a]2)(Cl)2	125.3315	4.506	2	125.3315	20.308	2	125.3315	20.308	2	125.3315	20.308	2	125.1140	6.850	4	125.4085	9.787	6
813	727	969	0:SP2_SP-NON_SP2	N[5a]	C[5a]	Ga	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:Ga-3:	N[5a]-3:C[5a]-3:P-4:	N[5a]-3:Cl-1:Cl-1:	N[5a](C[5a]C[5a]P)2(GaCl2)	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN)	Ga(N[5a]C[5a]2)(Cl)2	N[5a](C[5a]C[5a]P)2(GaCl2){2|H<1>}	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	Ga(N[5a]C[5a]2)(Cl)2	124.8965	0.233	2	124.8965	0.054	2	124.8965	0.054	2	124.8965	0.054	2	125.1140	6.850	4	125.4085	9.787	6
813	727	976	5:SP2_SP2_SP3	N[5,6a]	C[5,6a]	O[5]	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:O[5]-2:	C[6a]-3:N[5,6a]-3:C[5]-4:	N[5,6a]-3:C[5]-4:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(O[5]C[5])	C[5,6a](C[6a]C[6a,6a]C[6a])(N[5,6a]C[6a]O[5])(C[5]C[5]HH)	O[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(O[5]C[5]){3|C<3>,4|H<1>}	C[5,6a](C[6a]C[6a,6a]C[6a])(N[5,6a]C[6a]O[5])(C[5]C[5]HH){1|O<1>,2|H<1>,4|C<3>}	O[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|O<1>,2|C<3>,2|H<1>}	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,5a]	C	3:3:2:	3:3:3:	3:3:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2{2|C<2>,2|O<1>}	C(N[5a]C[5a,5a]C[5a])2	123.5371	1.335	43	123.5371	1.781	43	123.5371	1.781	43	123.5371	1.781	43	123.5371	1.781	43	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6]	C	3:3:2:	3:3:3:	3:1:	C[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:N-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H)	C(N[5a]C[5a,6]C[5a])(N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H){1|C<2>,1|C<3>,3|H<1>}	C(N[5a]C[5a,6]C[5a])(N)	124.0040	0.000	1	124.0040	0.000	1	124.0040	0.000	1	124.0040	0.000	1	125.1405	2.583	2	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6]	C	3:3:2:	3:3:4:	3:2:	C[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH)	C(N[5a]C[5a,6]C[5a])(CC[6a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]HH){1|O<1>,2|C<4>,3|H<1>}	C(N[5a]C[5a,6]C[5a])(CC[6a])	126.2770	0.000	1	126.2770	0.000	1	126.2770	0.000	1	126.2770	0.000	1	125.1405	2.583	2	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6a]	C	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(N)	123.5795	0.937	2	123.5795	0.878	2	123.5795	0.878	2	123.5795	0.878	2	124.8239	1.335	11	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6a]	C	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CH)	125.7520	0.323	4	125.7520	0.104	4	125.7520	0.104	4	125.1004	1.086	9	124.8239	1.335	11	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6a]	C	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC)	124.4440	0.206	2	124.4440	0.043	2	124.5792	1.329	5	125.1004	1.086	9	124.8239	1.335	11	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6a]	C	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a])	123.7655	0.558	2	123.7655	0.311	2	124.5792	1.329	5	125.1004	1.086	9	124.8239	1.335	11	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a,6a]	C	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH)	126.4770	0.000	1	126.4770	0.000	1	124.5792	1.329	5	125.1004	1.086	9	124.8239	1.335	11	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.6590	0.000	1	128.6590	0.000	1	128.6590	0.000	1	128.6590	0.000	1	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:2:1:	3:2:	C[5a,6a]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(CH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH)	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	126.8000	0.000	1	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(CH3)	125.7800	4.134	2	125.7800	17.088	2	125.7800	17.088	2	125.7800	17.088	2	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:2:2:	3:2:	C[5a]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-2:C-2:	N[5a]-3:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	C(N[5a]C[5a]2)(CH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	C(N[5a]C[5a]2)(CH)	125.9440	0.000	1	125.9440	0.000	1	125.9440	0.000	1	125.9440	0.000	1	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC)	126.5435	0.193	2	126.5435	0.037	2	126.5435	0.037	2	126.7873	0.197	3	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	C(N[5a]C[5a]2)(CH)	127.2750	0.000	1	127.2750	0.000	1	127.2750	0.000	1	126.7873	0.197	3	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:	C[5a,5a]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a](N[5a]C[5a,5a]C)2(O)	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	C(N[5a]C[5a,5a]C[5a])2	122.4413	1.045	44	122.4413	1.093	44	122.4413	1.093	44	122.4413	1.093	44	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CH3)	127.5330	3.688	2	127.5330	13.603	2	127.5330	13.603	2	127.5330	13.603	2	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-1:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6]C[5a])(N)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6]C[5a])(N)	125.8570	0.000	1	125.8570	0.000	1	125.8570	0.000	1	126.4177	0.454	3	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(N)	126.6980	0.660	2	126.6980	0.436	2	126.6980	0.436	2	126.4177	0.454	3	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-2:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH)	C(N[5a]C[5a,6]C[5a])(CC[6a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH){1|C<3>,1|C<4>}	C(N[5a]C[5a,6]C[5a])(CC[6a])	124.3090	0.000	1	124.3090	0.000	1	124.3090	0.000	1	125.7660	1.707	3	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP2_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:Si-4:	N[5a]-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	C(N[5a]C[5a,6a]C[5a])(CC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a])	126.4945	0.480	2	126.4945	0.231	2	126.4945	0.231	2	125.7660	1.707	3	123.5393	4.939	60	123.6879	3.503	116
813	727	983	0:SP3_SP1_SP2	N[5a]	C[5a,5a]	C	3:3:2:	3:3:3:	3:3:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2{2|C<2>,2|O<1>}	C(N[5a]C[5a,5a]C[5a])2	121.4360	0.615	3	121.4360	0.378	3	121.4360	0.378	3	121.4360	0.378	3	121.4360	0.378	3	120.7562	5.630	8
813	727	983	0:SP3_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:	C[5a,5a]-3:C[5a]-3:C-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a](N[5a]C[5a,5a]C)2(O)	C(N[5a]C[5a,5a]C[5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	C(N[5a]C[5a,5a]C[5a])2	121.2413	0.649	3	121.2413	0.421	3	121.2413	0.421	3	121.2413	0.421	3	120.3484	9.109	5	120.7562	5.630	8
813	727	983	0:SP3_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:C-2:	C[6]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(CC[6a])	C[5a](C[6]C[6,6]C[6])(N[5a]C[5a]C)(N[5a]C[5a])	C(C[6a]C[6a]2)(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(CC[6a]){2|C<2>,3|C<3>}	C[5a](C[6]C[6,6]C[6])(N[5a]C[5a]C)(N[5a]C[5a]){1|P<3>,2|C<2>,3|C<3>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)	122.8570	0.000	1	122.8570	0.000	1	122.8570	0.000	1	122.8570	0.000	1	120.3484	9.109	5	120.7562	5.630	8
813	727	983	0:SP3_SP1_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N[5a]-3:C[6]-3:	C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(CC[6a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]2)	C(C[6a]C[6a]2)(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(CC[6a]){2|C<2>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]2){1|C<3>,4|C<2>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)	115.1610	0.000	1	115.1610	0.000	1	115.1610	0.000	1	115.1610	0.000	1	120.3484	9.109	5	120.7562	5.630	8
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:2:2:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PO3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(OC[5])2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PO3){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(OC[5])2(O)	129.7130	0.000	1	129.7130	0.000	1	129.7130	0.000	1	129.7130	0.000	1	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2(O)	126.5660	6.221	2	126.5660	38.702	2	126.5660	38.702	2	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2S){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2(S)	126.1910	8.474	2	126.1910	71.808	2	126.1910	71.808	2	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:Se-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2Se)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2(Se)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]2Se){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2(Se)	126.1320	8.081	2	126.1320	65.300	2	126.1320	65.300	2	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)(O)	125.9259	5.636	8	125.9259	31.765	8	125.9259	31.765	8	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]S)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]S){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)(S)	126.3920	5.103	4	126.3920	26.042	4	126.3920	26.042	4	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:Se-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]Se)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)(Se)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]Se){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)(Se)	126.1732	5.062	4	126.1732	25.625	4	126.1732	25.625	4	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a,6a]-3:P-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)3(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)3(O)	125.4873	6.204	6	125.4873	38.488	6	125.4873	38.488	6	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(PNNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(NCC)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(PNNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|N<3>,2|H<1>}	P(N[5a]C[5a,6a]C[5a])(NCC)2(O)	128.7150	0.000	1	128.7150	0.000	1	128.7150	0.000	1	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	122.7757	1.421	3	122.7757	2.019	3	122.7757	2.019	3	125.7941	25.482	32	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:2:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-3:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PNNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(NCC)2(OMn)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PNNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(NCC)2(OMn)	126.0913	0.367	6	126.0913	0.135	6	126.0913	0.135	6	126.0913	0.135	6	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P){3|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	129.6060	2.610	3	129.6060	6.814	3	129.3027	8.944	9	129.3027	8.944	9	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	132.3300	0.000	1	133.1945	1.495	2	129.3027	8.944	9	129.3027	8.944	9	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	134.0590	0.000	1	133.1945	1.495	2	129.3027	8.944	9	129.3027	8.944	9	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	126.5017	1.059	3	126.5017	1.121	3	129.3027	8.944	9	129.3027	8.944	9	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CCHH)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(CCHH)2(O)	129.0120	0.000	1	129.0120	0.000	1	129.3027	8.944	9	129.3027	8.944	9	126.5708	20.423	48	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:2:4:	3:3:1:	3:3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(PN[5a]2O)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br)	P(N[5a]C[5a]N[5a])3(O)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(PN[5a]2O){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br){1|Br<1>}	P(N[5a]C[5a]N[5a])3(O)	128.7005	1.534	6	128.7005	2.352	6	128.7005	2.352	6	128.7005	2.352	6	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:2:4:	3:3:4:	3:3:4:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-3:C-4:S-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(PN[5a]CS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	P(N[5a]C[5a]N[5a])2(CH3)(S)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(PN[5a]CS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	P(N[5a]C[5a]N[5a])2(CH3)(S)	132.5025	4.215	2	132.5025	17.767	2	132.5025	17.767	2	132.5025	17.767	2	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:2:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(PNNO)	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH)	P(N[5a]C[5a,6a]C[5a])(NCC)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(PNNO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(NCC)2(O)	125.3940	0.000	1	125.3940	0.000	1	125.3940	0.000	1	125.3940	0.000	1	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:2:2:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PO3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(OC[5])2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PO3){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(OC[5])2(O)	122.9540	0.000	1	122.9540	0.000	1	122.9540	0.000	1	122.9540	0.000	1	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:3:3:2:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-3:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PNNO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(NCC)2(OMn)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PNNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(NCC)2(OMn)	125.0538	0.990	6	125.0538	0.979	6	125.0538	0.979	6	125.5864	2.191	12	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:3:3:2:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:N-2:	N[5a](C[5a]C[5a]H)2(PN[5a]2N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	P(N[5a]C[5a]2)3(NC[6a])	N[5a](C[5a]C[5a]H)2(PN[5a]2N){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	P(N[5a]C[5a]2)3(NC[6a])	126.1190	1.777	6	126.1190	3.159	6	126.1190	3.159	6	125.5864	2.191	12	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:3:3:4:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[6a]-3:N[5a]-3:B-4:	N[5a](C[5a]C[5a]H)2(PC[6a]2B)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	P(C[6a]C[6a]2)2(N[5a]C[5a]2)(BH3)	N[5a](C[5a]C[5a]H)2(PC[6a]2B){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	P(C[6a]C[6a]2)2(N[5a]C[5a]2)(BH3)	124.9400	2.125	4	124.9400	4.517	4	124.9400	4.517	4	124.9400	4.517	4	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	121.1170	0.000	1	122.3293	11.684	8	122.5281	10.579	9	122.5281	10.579	9	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	118.9620	0.000	1	122.3293	11.684	8	122.5281	10.579	9	122.5281	10.579	9	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	119.8037	0.210	3	122.3293	11.684	8	122.5281	10.579	9	122.5281	10.579	9	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	126.3813	0.499	3	122.3293	11.684	8	122.5281	10.579	9	122.5281	10.579	9	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CCHH)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CCHH)2(O)	124.1190	0.000	1	124.1190	0.000	1	122.5281	10.579	9	122.5281	10.579	9	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	124.2553	0.949	3	124.2553	0.900	3	124.2553	0.900	3	124.2553	0.900	3	125.4703	10.948	38	126.0845	16.361	86
813	727	992	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	122.0590	0.000	1	122.0590	0.000	1	122.0590	0.000	1	122.0590	0.000	1	126.7357	16.406	3	123.9677	19.426	6
813	727	992	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:4:	3:3:3:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]P){3|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	129.0740	0.074	2	129.0740	0.005	2	129.0740	0.005	2	129.0740	0.005	2	126.7357	16.406	3	123.9677	19.426	6
813	727	992	0:SP3_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:1:	3:4:4:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CC3)2(O)	119.4745	0.701	2	119.4745	0.491	2	119.4745	0.491	2	119.4745	0.491	2	121.1997	9.174	3	123.9677	19.426	6
813	727	992	0:SP3_SP2_SP3	N[5a]	C[5a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(O)	124.6500	0.000	1	124.6500	0.000	1	124.6500	0.000	1	124.6500	0.000	1	121.1997	9.174	3	123.9677	19.426	6
813	727	996	0:SP2_SP2_SP3	N[5a,6]	C[5a]	Si[4,6]	4:3:3:	3:3:4:	3:3:4:4:	Si[4,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[5a]-3:C-4:	N[5a,6]-3:N[5a,6]-3:C[4]-4:C[4]-4:	N[5a,6](Si[4,6]N[5a,6]C[4]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a](N[5a,6]C[5a,6]Si[4,6])(C[5a]C[5a]C)(CH3)	Si[4,6](N[5a,6]C[5a,6]C[5a])2(C[4]C[4]HH)2	N[5a,6](Si[4,6]N[5a,6]C[4]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<3>,3|C<4>,4|H<1>}	C[5a](N[5a,6]C[5a,6]Si[4,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,3|C<4>}	Si[4,6](N[5a,6]C[5a,6]C[5a])2(C[4]C[4]HH)2{2|C<4>,2|H<1>,5|C<3>}	126.6732	1.086	10	126.6732	1.180	10	126.6732	1.180	10	126.6732	1.180	10	126.6732	1.180	10	126.6732	1.180	10
813	727	996	6:SP2_SP2_SP3	N[5a,6]	C[5a,6]	Si[4,6]	4:3:3:	3:3:3:	3:3:4:4:	Si[4,6]-4:C[5a,6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:N[5a,6]-3:C[4]-4:C[4]-4:	N[5a,6](Si[4,6]N[5a,6]C[4]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]Si[4,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C)	Si[4,6](N[5a,6]C[5a,6]C[5a])2(C[4]C[4]HH)2	N[5a,6](Si[4,6]N[5a,6]C[4]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){3|C<3>,3|C<4>,4|H<1>}	C[5a,6](N[5a,6]Si[4,6]C[5a])(C[6]C[5a,6]C)(C[5a]C[5a]C){1|C<3>,1|N<3>,4|C<4>}	Si[4,6](N[5a,6]C[5a,6]C[5a])2(C[4]C[4]HH)2{2|C<4>,2|H<1>,5|C<3>}	125.1608	0.678	10	125.1608	0.460	10	125.1608	0.460	10	125.1608	0.460	10	125.1608	0.460	10	125.1608	0.460	10
813	727	997	5:SP2_SP2_SP3	N[5,6a]	C[5,6a]	Se[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:Se[5]-2:	C[5,6a]-3:N[5,6a]-3:N[6a]-2:	C[5,6a]-3:N[5,6a]-3:	N[5,6a](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a,6a]O)(Se[5]C[5,6a])	C[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]Se[5])(N[6a]C[6a,6a])	Se[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])	N[5,6a](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a,6a]O)(Se[5]C[5,6a]){4|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[6a]Se[5])(N[6a]C[6a,6a]){1|H<1>,1|O<1>,4|C<3>}	Se[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	116.8647	0.244	3	116.8647	0.060	3	116.8647	0.060	3	116.8647	0.060	3	116.8647	0.060	3	116.8647	0.060	3
813	762	813	0:SP2_SP2_SP2	N[5a]	C[6]	N[5a]	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:N[6]-3:N[6]-2:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(C[6]N[6]2)	C[6](N[5a]C[5a]N[5a])(N[6]C[6]H)(N[6]C[6])	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(C[6]N[6]2){1|C<4>,2|C<3>,2|H<1>}	C[6](N[5a]C[5a]N[5a])(N[6]C[6]H)(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	122.0615	0.062	2	122.0615	0.004	2	122.0615	0.004	2	122.0615	0.004	2	122.0615	0.004	2	122.0615	0.004	2
813	762	813	0:SP2_SP2_SP3	N[5a,6]	C[6]	N[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[6,6a]-3:N[5a,6]-3:O-1:	C[5a,6a]-3:N[5a,6]-3:C[6a]-3:	N[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6,6a]O)	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)	N[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6,6a]O){1|H<1>,6|C<3>}	C[6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]N[5a])(O){1|H<1>,1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[6a]C[6a]2){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	123.3290	0.000	1	123.3290	0.000	1	123.3290	0.000	1	123.3290	0.000	1	123.3290	0.000	1	123.3290	0.000	1
813	762	813	6:SP2_SP2_SP2	N[5a,6]	C[6]	N[5a,6,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6]-3:C[6]-3:C[6a]-3:	C[6,6,6a]-3:C[5a,6]-3:N[5a,6]-3:	N[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6]C[6a]C[6])(C[5a]C[5a]H)	C[6](N[5a,6]N[5a,6,6]C[5a])(C[6]C[6,6a]C[6a])(C[6a]C[6a]2)	N[5a,6,6](C[6,6,6a]C[6,6a]2)(C[5a,6]C[5a]C[6])(N[5a,6]C[5a]C[6])	N[5a,6](N[5a,6,6]C[6,6,6a]C[5a,6])(C[6]C[6a]C[6])(C[5a]C[5a]H){1|H<1>,6|C<3>}	C[6](N[5a,6]N[5a,6,6]C[5a])(C[6]C[6,6a]C[6a])(C[6a]C[6a]2){3|H<1>,8|C<3>}	N[5a,6,6](C[6,6,6a]C[6,6a]2)(C[5a,6]C[5a]C[6])(N[5a,6]C[5a]C[6]){1|C<4>,2|H<1>,5|C<3>}	120.2050	0.000	1	120.2050	0.000	1	120.2050	0.000	1	120.2050	0.000	1	120.2050	0.000	1	119.2572	3.212	4
813	762	813	6:SP2_SP2_SP2	N[5a,6]	C[6]	N[5a,6]	3:3:3:	3:3:1:	4:3:3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[6]-3:H-1:	C[5,6,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6,6]H)(H)	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H){1|O<1>,2|H<1>,3|C<4>}	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6,6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|N<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	121.2230	0.000	1	121.2230	0.000	1	121.2230	0.000	1	121.2230	0.000	1	118.9413	4.219	3	119.2572	3.212	4
813	762	813	6:SP2_SP2_SP2	N[5a,6]	C[6]	N[5a,6]	3:3:3:	3:3:3:	4:3:3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[6]-3:N-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]N)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(NHH)	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]N){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(NHH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<1>,4|C<3>}	118.3610	0.000	1	118.3610	0.000	1	118.3610	0.000	1	118.3610	0.000	1	118.9413	4.219	3	119.2572	3.212	4
813	762	813	6:SP2_SP2_SP2	N[5a,6]	C[6]	N[5a,6]	3:3:3:	4:3:2:	3:3:3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[6]-4:N[5a,6]-3:N-2:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N)	C[6](C[6]C[6,6a]C[6a]N[5a])(N[5a,6]N[5a,6]C[5a])(NC[6a])	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N){1|N<3>,1|O<1>,4|C<3>}	C[6](C[6]C[6,6a]C[6a]N[5a])(N[5a,6]N[5a,6]C[5a])(NC[6a]){1|O<1>,2|N<3>,6|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	117.2400	0.000	1	117.2400	0.000	1	117.2400	0.000	1	117.2400	0.000	1	118.9413	4.219	3	119.2572	3.212	4
813	762	813	6:SP2_SP2_SP3	N[5a,6]	C[6]	N[5a,6]	3:3:3:	3:3:1:	4:3:3:	N[5a,6]-3:C[5a]-3:C[6]-3:	N[5a,6]-3:C[6]-3:H-1:	C[5,6,6]-4:N[5a,6]-3:C[5a]-3:	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H)	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6,6]H)(H)	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H){1|O<1>,2|H<1>,3|C<4>}	C[6](N[5a,6]N[5a,6]C[5a])(C[6]C[5,6,6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|N<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1
813	811	813	6:SP2_SP2_SP3	N[5,6,6a]	B[6,6a,6a]	N[5,6,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H)	B[6,6a,6a](N[5,6,6a]N[5,6,6a]C[5])2(C[3x6a]C[3x6a]C[6a])(H)	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H)	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H){1|I<1>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5,6,6a]N[5,6,6a]C[5])2(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,3|H<1>,6|C<3>}	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H){1|I<1>,1|N<3>,2|H<1>,3|C<3>}	115.1815	0.368	4	115.1815	0.135	4	115.1815	0.135	4	114.7460	0.557	10	114.7460	0.557	10	114.6154	0.580	16
813	811	813	6:SP2_SP2_SP3	N[5,6,6a]	B[6,6a,6a]	N[5,6,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5a,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	114.4557	0.818	6	114.4557	0.669	6	114.4557	0.669	6	114.7460	0.557	10	114.7460	0.557	10	114.6154	0.580	16
813	811	813	6:SP2_SP2_SP3	N[5a,6,6a]	B[6,6a,6a]	N[5a,6,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6,6a,6a]-4:N[5a,6,6a]-3:C[5a]-3:	N[5a,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	B[6,6a,6a]-4:N[5a,6,6a]-3:C[5a]-3:	N[5a,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5a,6,6a]B[6,6a,6a]C[5a])(C[5a]C[5a]C)	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H)	N[5a,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5a,6,6a]B[6,6a,6a]C[5a])(C[5a]C[5a]C)	N[5a,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5a,6,6a]B[6,6a,6a]C[5a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	N[5a,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5a,6,6a]B[6,6a,6a]C[5a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	114.3977	0.803	6	114.3977	0.645	6	114.3977	0.645	6	114.3977	0.645	6	114.3977	0.645	6	114.6154	0.580	16
813	811	818	0:SP2_SP2_SP3	N[5,6,6a]	B[6,6a,6a]	C[5]	4:3:3:	3:3:3:1:	3:3:1:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	N[5,6,6a]-3:C[5]-3:H-1:	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H)	B[6,6a,6a](N[5,6,6a]N[5,6,6a]C[5])2(C[3x6a]C[3x6a]C[6a])(H)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]I)(H)	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H){1|I<1>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5,6,6a]N[5,6,6a]C[5])2(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,3|H<1>,6|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]I)(H){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	136.1035	0.263	4	136.1035	0.069	4	136.1035	0.069	4	136.1035	0.069	4	136.4230	0.137	10	135.7587	2.916	12
813	811	818	0:SP2_SP2_SP3	N[5,6,6a]	B[6,6a,6a]	C[5]	4:3:3:	3:3:3:1:	3:3:4:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5a,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	N[5,6,6a]-3:C[5]-3:C-4:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CC3)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	136.4710	0.129	2	136.4710	0.017	2	136.6360	0.069	6	136.6360	0.069	6	136.4230	0.137	10	135.7587	2.916	12
813	811	818	0:SP2_SP2_SP3	N[5,6,6a]	B[6,6a,6a]	C[5]	4:3:3:	3:3:3:1:	3:3:4:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5a,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	N[5,6,6a]-3:C[5]-3:C-4:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CF3)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CF3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	136.8380	0.414	2	136.8380	0.172	2	136.6360	0.069	6	136.6360	0.069	6	136.4230	0.137	10	135.7587	2.916	12
813	811	818	0:SP2_SP2_SP3	N[5,6,6a]	B[6,6a,6a]	C[5]	4:3:3:	3:3:3:1:	3:3:4:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5a,6,6a]-3:N[5,6,6a]-3:C[3x6a]-3:H-1:	N[5,6,6a]-3:C[5]-3:C-4:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CH3)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	B[6,6a,6a](N[5a,6,6a]N[5a,6,6a]C[5a])(N[5,6,6a]N[5,6,6a]C[5])(C[3x6a]C[3x6a]C[6a])(H){1|B<4>,1|H<1>,2|C<4>,6|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	136.5990	0.124	2	136.5990	0.015	2	136.6360	0.069	6	136.6360	0.069	6	136.4230	0.137	10	135.7587	2.916	12
813	811	818	0:SP2_SP2_SP3	N[5,6a,6a]	B[3x6a]	C[5]	4:3:3:	3:3:3:3:	3:3:1:	B[3x6a]-4:C[5,6a,6a]-3:C[5]-3:	C[5a,6a,6a]-3:C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a]-3:	N[5,6a,6a]-3:C[5]-3:H-1:	N[5,6a,6a](B[3x6a]C[5a,6a,6a]2C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)	C[5](N[5,6a,6a]C[5,6a,6a]B[3x6a])(C[5]N[5]H)(H)	N[5,6a,6a](B[3x6a]C[5a,6a,6a]2C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|N<3>,3|H<1>,7|C<3>}	C[5](N[5,6a,6a]C[5,6a,6a]B[3x6a])(C[5]N[5]H)(H){1|B<4>,1|C<4>,3|C<3>}	130.9600	0.000	1	130.9600	0.000	1	130.9600	0.000	1	132.4370	4.363	2	132.4370	4.363	2	135.7587	2.916	12
813	811	818	0:SP2_SP2_SP3	N[5,6a,6a]	B[3x6a]	C[5]	4:3:3:	3:3:3:3:	3:3:1:	B[3x6a]-4:C[5,6a,6a]-3:C[5]-3:	C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:C[6a]-3:	N[5,6a,6a]-3:C[5]-3:H-1:	N[5,6a,6a](B[3x6a]C[5a,6a,6a]C[6a,6a]C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a,6a]N[6a,6a]C)(C[6a]C[6a]2)	C[5](N[5,6a,6a]C[5,6a,6a]B[3x6a])(C[5]N[5]H)(H)	N[5,6a,6a](B[3x6a]C[5a,6a,6a]C[6a,6a]C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>,3|N<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a,6a]N[6a,6a]C)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,6|C<3>}	C[5](N[5,6a,6a]C[5,6a,6a]B[3x6a])(C[5]N[5]H)(H){1|B<4>,1|C<4>,3|C<3>}	133.9140	0.000	1	133.9140	0.000	1	133.9140	0.000	1	132.4370	4.363	2	132.4370	4.363	2	135.7587	2.916	12
813	811	891	0:SP2_SP2_SP3	N[5,6a]	B[6a]	S[5]	3:4:2:	3:3:3:3:	3:2:	C[5,6a,6a]-3:B[6a]-4:S[5]-2:	C[6a,6a]-3:N[5,6a]-3:C[6a]-3:C[6a]-3:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(B[6a]C[6a,6a]C[6a]2)(S[5]N[5])	B[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a,6a]S[5])(C[6a]C[6a]2)2	S[5](N[5,6a]C[5,6a,6a]B[6a])(N[5]C[5,6a])	N[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(B[6a]C[6a,6a]C[6a]2)(S[5]N[5]){8|C<3>}	B[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a,6a]S[5])(C[6a]C[6a]2)2{1|H<1>,1|N<2>,4|F<1>,8|C<3>}	S[5](N[5,6a]C[5,6a,6a]B[6a])(N[5]C[5,6a]){5|C<3>}	128.2785	0.247	2	128.2785	0.061	2	128.2785	0.061	2	128.2785	0.061	2	128.2785	0.061	2	128.2785	0.061	2
813	813	813	0:SP2_SP2_SP2	N[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	113.8015	0.919	2	113.8015	0.844	2	113.8015	0.844	2	113.8015	0.844	2	113.8015	0.844	2	113.8015	0.844	2
813	813	813	0:SP3_SP2_SP3	N[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	113.9430	0.000	1	113.9430	0.000	1	113.9430	0.000	1	113.9430	0.000	1	113.9430	0.000	1	113.9430	0.000	1
813	813	813	0:SP3_SP3_SP3	N[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[5a]-3:	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	112.3965	1.675	4	112.3965	2.805	4	112.3965	2.805	4	112.3965	2.805	4	113.1101	1.859	8	113.1101	1.859	8
813	813	813	0:SP3_SP3_SP3	N[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:C-4:	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(CN[5a]CC)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(CN[5a]CC){1|N<3>,1|O<1>,2|C<3>}	113.8238	0.418	4	113.8238	0.175	4	113.8238	0.175	4	113.8238	0.175	4	113.1101	1.859	8	113.1101	1.859	8
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5a,6]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[5]-3:	N[5,5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(C[5]C[5]W)	C[5](N[5,5a]C[5a,6]N[5,5a])(C[6a]C[6a]2)(C[5]C[5]H)	N[5,5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]){1|O<1>,1|W<6>,2|C<3>,2|C<4>,3|H<1>}	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(C[5]C[5]W){1|C<3>,1|H<1>,2|C<4>}	C[5](N[5,5a]C[5a,6]N[5,5a])(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,1|W<6>,2|H<1>,4|C<3>}	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	107.0740	0.000	1	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:3:3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	N[5,5a]-3:C[5]-3:N-3:	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]N)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]CH)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(NCH)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]N){2|H<1>,3|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C[6a])(C[5]C[5]CH){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(NCH){1|H<1>,1|O<1>,3|C<3>}	107.6960	0.000	1	107.6960	0.000	1	107.6960	0.000	1	107.6960	0.000	1	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:4:3:	3:3:3:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a]-3:C[6a]-3:C[5]-3:	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]B[5a]C[5])(C[5]C[6a]C[5])	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5])	C[5](N[5,5a]C[5a,6a]N[5,5a])(C[6a]C[6a]2)(C[5]C[5]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]B[5a]C[5])(C[5]C[6a]C[5]){2|C<4>,2|H<1>,5|C<3>}	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5]){1|H<1>,5|C<3>}	C[5](N[5,5a]C[5a,6a]N[5,5a])(C[6a]C[6a]2)(C[5]C[5]H){1|B<4>,2|H<1>,5|C<3>}	110.5545	0.463	4	110.5545	0.214	4	110.5545	0.214	4	110.5545	0.214	4	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:4:3:	3:3:4:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C)	C[5](N[5,5a]C[5a,6a]N[5,5a])(C[5]C[5]H)(CH3)	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|F<1>}	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](N[5,5a]C[5a,6a]N[5,5a])(C[5]C[5]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|N<2>}	110.3100	0.320	2	110.3100	0.102	2	110.3100	0.102	2	110.3100	0.102	2	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	4:3:3:	3:3:4:	N[5,5a]-3:C[5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C)	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C)	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(CC3)	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5](N[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(CC3){1|B<4>,1|C<4>,1|O<1>,1|O<2>}	110.5090	0.000	1	110.5090	0.000	1	110.5090	0.000	1	110.5090	0.000	1	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:4:3:	3:3:3:	3:3:3:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]B[5a]C[5])(C[5]C[6a]C[5])	C[5](N[5,5a]N[5,5a]B[5a])(C[6a]C[6a]2)(C[5]C[5]H)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]CC)(C[5]C[6a]C[5]){1|H<1>,5|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(N[5,5a]B[5a]C[5])(C[5]C[6a]C[5]){2|C<4>,2|H<1>,5|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[6a]C[6a]2)(C[5]C[5]H){2|C<4>,2|H<1>,5|C<3>}	106.6418	0.513	4	106.6418	0.263	4	106.6418	0.263	4	106.6418	0.263	4	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:4:3:	3:3:3:	3:3:4:	N[5,5a]-3:B[5a]-4:C[5]-3:	C[5a,6a]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C)	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CH3)	N[5,5a](N[5,5a]C[5a,6a]C[5])(B[5a]C[5a,6a]FF)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5,5a](C[5a,6a]C[5a,6a]N[6a])(N[5,5a]B[5a]C[5])(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|F<1>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CH3){1|C<4>,2|C<3>,2|F<1>}	107.8770	0.157	2	107.8770	0.025	2	107.8770	0.025	2	107.8770	0.025	2	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:4:3:	3:4:2:	3:3:1:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H)	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5])	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]P)(H)	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H){1|N<2>,1|P<4>,2|H<1>,6|C<4>}	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5]){1|N<2>,1|P<4>,3|H<1>,6|C<4>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]P)(H){1|B<4>,1|N<3>,2|C<4>}	107.4740	0.000	1	107.4740	0.000	1	107.4740	0.000	1	107.4740	0.000	1	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	3:3:3:	3:3:4:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:C-4:	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C)	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CC3)	N[5,5a](B[5a]C[6a]2O[5a])(N[5,5a]C[5a]C[5])(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(CC3){1|C<4>,1|O<2>,3|C<3>}	107.6850	0.000	1	107.6850	0.000	1	107.6850	0.000	1	107.6850	0.000	1	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	4:3:2:	3:3:3:	B[5a]-4:N[5,5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:N[5]-2:	N[5,5a]-3:C[5]-3:C-3:	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5])	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C){1|N<2>,7|C<3>}	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5]){1|N<2>,8|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	107.3410	0.000	1	107.3410	0.000	1	107.3410	0.000	1	107.3410	0.000	1	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	N[5,5a](B[5a]C[6a]N[5a]2)(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	108.4375	0.052	2	108.4375	0.003	2	108.4908	0.080	12	108.4908	0.080	12	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,2|N<3>,3|H<1>,4|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|C<4>,2|N<3>,3|H<1>,4|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	108.4500	0.144	2	108.5014	0.096	10	108.4908	0.080	12	108.4908	0.080	12	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Li<4>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Li<4>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	108.4495	0.503	4	108.5014	0.096	10	108.4908	0.080	12	108.4908	0.080	12	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<5>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<5>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	108.5015	0.046	2	108.5014	0.096	10	108.4908	0.080	12	108.4908	0.080	12	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	4:3:3:	4:3:3:	3:3:1:	B[5a]-4:N[5,5a]-3:C[5]-3:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:H-1:	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H)	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<6>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	N[5,5a](B[5a]C[6a]N[5a]N[5])(N[5,5a]B[5a]C[5])(C[5]C[5]H){1|Mg<6>,1|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|N<4>}	108.6565	0.136	2	108.5014	0.096	10	108.4908	0.080	12	108.4908	0.080	12	108.4942	1.732	30	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6,6a]	N[5,6,6a]	C[5]	4:3:3:	4:3:3:	3:3:1:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a]-3:C[5]-3:H-1:	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H)	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]I)(H)	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H){1|I<1>,1|N<3>,2|H<1>,3|C<3>}	N[5,6,6a](B[6,6a,6a]N[5,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]H){1|I<1>,1|N<3>,2|H<1>,3|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]I)(H){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	108.5960	0.481	4	108.5960	0.231	4	108.5960	0.231	4	108.5960	0.231	4	108.4821	0.159	10	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6,6a]	N[5,6,6a]	C[5]	4:3:3:	4:3:3:	3:3:4:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a]-3:C[5]-3:C-4:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CC3)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.5305	0.289	2	108.5305	0.084	2	108.4062	0.130	6	108.4062	0.130	6	108.4821	0.159	10	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6,6a]	N[5,6,6a]	C[5]	4:3:3:	4:3:3:	3:3:4:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a]-3:C[5]-3:C-4:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CF3)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CF3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.0340	0.342	2	108.0340	0.117	2	108.4062	0.130	6	108.4062	0.130	6	108.4821	0.159	10	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6,6a]	N[5,6,6a]	C[5]	4:3:3:	4:3:3:	3:3:4:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	B[6,6a,6a]-4:N[5,6,6a]-3:C[5]-3:	N[5,6,6a]-3:C[5]-3:C-4:	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C)	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CH3)	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6,6a](B[6,6a,6a]N[5a,6,6a]C[3x6a]H)(N[5,6,6a]B[6,6a,6a]C[5])(C[5]C[5]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5](N[5,6,6a]B[6,6a,6a]N[5,6,6a])(C[5]C[5]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	108.6540	0.139	2	108.6540	0.019	2	108.4062	0.130	6	108.4062	0.130	6	108.4821	0.159	10	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6a]	N[5,6a]	C[5,6]	3:3:3:	3:4:3:	3:3:4:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a]-3:C[5,6]-3:C[6]-4:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	107.5650	0.013	2	107.4058	0.187	6	107.4058	0.187	6	107.4058	0.187	6	107.4058	0.187	6	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6a]	N[5,6a]	C[5,6]	3:3:3:	3:4:3:	3:3:4:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a]-3:C[5,6]-3:C[6]-4:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|H<1>,2|O<1>,3|C<3>,3|C<4>}	107.5583	0.325	3	107.4058	0.187	6	107.4058	0.187	6	107.4058	0.187	6	107.4058	0.187	6	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6a]	N[5,6a]	C[5,6]	3:3:3:	3:4:3:	3:3:4:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a]-3:C[5,6]-3:C[6]-4:	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O)	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6a](C[5,6]C[5,6]C[6])(N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5,6a](N[5,6a]C[5,6]C[6a])(C[5]C[5,6]C[6a]H)(C[6a]C[6a,6a]O){1|O<1>,2|C<4>,4|C<3>}	C[5,6](N[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	106.6300	0.000	1	107.4058	0.187	6	107.4058	0.187	6	107.4058	0.187	6	107.4058	0.187	6	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6a]	N[5,6a]	C[5]	3:3:3:	3:4:3:	3:3:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a]-3:C[5]-3:N-3:	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(NHH)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]N){1|H<1>,1|O<1>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|N<3>,1|O<1>,5|C<3>}	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(NHH){1|H<1>,1|O<1>,3|C<3>}	107.3960	0.000	1	107.3960	0.000	1	107.3960	0.000	1	107.3960	0.000	1	107.5430	0.017	3	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP2	N[5,6a]	N[5,6a]	C[5]	3:3:3:	3:4:3:	3:3:4:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:C[5]-4:C[6a]-3:	N[5,6a]-3:C[5]-3:C-4:	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C)	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3)	N[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	N[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,5|C<3>}	C[5](N[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,3|C<3>}	107.6165	0.040	2	107.6165	0.002	2	107.6165	0.002	2	107.6165	0.002	2	107.5430	0.017	3	108.3002	1.263	49
813	813	818	5:SP2_SP2_SP3	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:2:3:	C[5a,6]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5a]-3:S[5]-4:	N[5,5a]-3:N[5]-2:N-3:	N[5,5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5a]S[5])(C[5]N[5]N)	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO)	C[5](N[5,5a]C[5a,6]N[5,5a])(N[5]S[5])(NCC)	N[5,5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5a]S[5])(C[5]N[5]N){2|C<4>,2|H<1>,3|O<1>}	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO){1|N<3>,2|C<4>}	C[5](N[5,5a]C[5a,6]N[5,5a])(N[5]S[5])(NCC){1|C<4>,2|C<3>,2|O<1>}	108.4840	0.000	1	108.4840	0.000	1	108.4840	0.000	1	108.4840	0.000	1	108.4840	0.000	1	108.4840	0.000	1
813	813	818	5:SP3_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])(C[5a]C[5a]C)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]Cr)	C[5](N[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]H)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])(C[5a]C[5a]C){1|Cr<6>,1|O<1>,2|C<3>,2|H<1>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]Cr){1|C<3>,1|C<4>,2|H<1>}	C[5](N[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]H){1|Cr<6>,1|C<4>,2|H<1>,4|C<3>}	106.7170	0.000	1	106.7170	0.000	1	106.9055	0.071	2	106.9055	0.071	2	106.9055	0.071	2	106.9055	0.071	2
813	813	818	5:SP3_SP2_SP2	N[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C[5]-3:	N[5,5a]-3:C[6a]-3:C[5]-3:	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])(C[5a]C[5a]O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]Cr)	C[5](N[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]H)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])(C[5a]C[5a]O){1|Cr<6>,1|C<4>,2|C<3>,2|H<1>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]Cr){1|C<3>,1|O<1>,2|H<1>}	C[5](N[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]H){1|Cr<6>,1|O<1>,2|H<1>,4|C<3>}	107.0940	0.000	1	107.0940	0.000	1	106.9055	0.071	2	106.9055	0.071	2	106.9055	0.071	2	106.9055	0.071	2
813	813	930	0:SP2_SP2_SP2	N[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:S-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C(N[5a]C[5a]N[5a])(NHH)(S)	122.0140	0.000	1	122.0140	0.000	1	122.0140	0.000	1	122.0140	0.000	1	117.0291	8.234	7	117.0291	8.234	7
813	813	930	0:SP2_SP2_SP2	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){2|C<4>}	C(N[5a]C[5a]N[5a])(OC)(O)	114.0130	0.000	1	114.0130	0.000	1	116.8770	16.405	2	116.8770	16.405	2	117.0291	8.234	7	117.0291	8.234	7
813	813	930	0:SP2_SP2_SP2	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO){1|C<4>,1|O<1>}	C(N[5a]C[5a]N[5a])(OC)(O)	119.7410	0.000	1	119.7410	0.000	1	116.8770	16.405	2	116.8770	16.405	2	117.0291	8.234	7	117.0291	8.234	7
813	813	930	0:SP2_SP2_SP2	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(CH3)(O)	115.8590	0.935	4	115.8590	0.875	4	115.8590	0.875	4	115.8590	0.875	4	117.0291	8.234	7	117.0291	8.234	7
813	813	930	0:SP2_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:S-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(N[5a]C[5a]N[5a])(NHH)(S)	121.1320	0.000	1	121.1320	0.000	1	121.1320	0.000	1	121.1320	0.000	1	120.6310	0.750	3	120.6310	0.750	3
813	813	930	0:SP2_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<1>,2|C<3>}	C(N[5a]C[5a]N[5a])(OC)(O)	119.6310	0.000	1	119.6310	0.000	1	119.6310	0.000	1	120.3805	1.124	2	120.6310	0.750	3	120.6310	0.750	3
813	813	930	0:SP2_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a]N[5a])(OC)(O)	121.1300	0.000	1	121.1300	0.000	1	121.1300	0.000	1	120.3805	1.124	2	120.6310	0.750	3	120.6310	0.750	3
813	813	930	0:SP3_SP2_SP2	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	C(N[5a]C[5a]N[5a])(OC)(O)	111.9110	0.000	1	111.9110	0.000	1	111.9110	0.000	1	111.9110	0.000	1	112.7795	1.509	2	112.7795	1.509	2
813	813	930	0:SP3_SP2_SP2	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	113.6480	0.000	1	113.6480	0.000	1	113.6480	0.000	1	113.6480	0.000	1	112.7795	1.509	2	112.7795	1.509	2
813	813	930	0:SP3_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a]N[5a])(OC[6a])(O)	121.1240	0.000	2	121.1240	0.000	2	121.1240	0.000	2	121.1240	0.000	2	117.6922	10.107	5	117.6922	10.107	5
813	813	930	0:SP3_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C(N[5a]C[5a]N[5a])(CHH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(CHH)(O)	116.0930	0.000	1	116.0930	0.000	1	116.0930	0.000	1	116.0930	0.000	1	117.6922	10.107	5	117.6922	10.107	5
813	813	930	0:SP3_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(CH3)(O)	115.5400	0.000	1	115.5400	0.000	1	115.5400	0.000	1	115.5400	0.000	1	117.6922	10.107	5	117.6922	10.107	5
813	813	930	0:SP3_SP2_SP3	N[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	114.5800	0.000	1	114.5800	0.000	1	114.5800	0.000	1	114.5800	0.000	1	117.6922	10.107	5	117.6922	10.107	5
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H){2|C<4>}	H(N[5a]C[5a,6]N[5a])	119.8360	0.000	1	119.8360	0.000	1	119.8360	0.000	1	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|O<1>,2|C<4>,2|H<1>}	H(N[5a]C[5a]N[5a])	118.6760	0.000	1	118.6760	0.000	1	118.6760	0.000	1	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	120.8880	0.000	1	122.4330	4.774	2	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]N[5a])	123.9780	0.000	1	122.4330	4.774	2	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	H(N[5a]C[5a]N[5a])	118.1950	0.000	1	122.0262	6.650	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	H(N[5a]C[5a]N[5a])	121.7635	1.841	2	122.0262	6.650	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	125.6210	0.000	1	122.0262	6.650	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|O<1>,1|S<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|S<4>}	H(N[5a]C[5a]N[5a])	122.4070	1.353	2	122.0262	6.650	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]N[5a])	120.1257	1.836	3	120.1257	3.372	3	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<2>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<2>,1|N<3>}	H(N[5a]C[5a]N[5a])	115.0185	4.563	2	115.0185	20.821	2	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H){1|C<2>,1|O<1>,2|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<2>,1|N<3>}	H(N[5a]C[5a]N[5a])	125.9720	0.000	1	125.9720	0.000	1	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	123.9480	0.000	1	123.3200	6.583	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	125.3220	0.000	1	123.3200	6.583	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|S<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|O<1>,1|S<4>}	H(N[5a]C[5a]N[5a])	121.2235	3.577	2	123.3200	6.583	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	124.1015	2.388	2	123.3200	6.583	6	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	122.6160	1.577	3	122.6160	2.488	3	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<2>,1|O<1>}	H(N[5a]C[5a]N[5a])	118.2290	2.807	2	118.2290	7.880	2	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<2>,1|N<3>}	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H){1|C<2>,1|O<1>,2|C<4>}	H(N[5a]C[5a]N[5a])	125.3530	0.000	1	125.3530	0.000	1	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	118.2325	1.643	2	118.2325	2.698	2	121.4090	11.412	28	121.2655	10.946	30	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]N[5a])	114.3420	0.000	1	114.3420	0.000	1	118.7377	49.355	3	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	120.9355	8.350	2	120.9355	69.726	2	118.7377	49.355	3	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]N[5a])	120.5840	0.000	1	120.5840	0.000	1	120.5840	0.000	1	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){2|C<4>}	H(N[5a]C[5a]N[5a])	116.7860	0.000	1	116.7860	0.000	1	116.7860	0.000	1	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a]N[5a])	123.3407	3.825	7	124.6728	5.451	26	124.5281	5.806	27	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	126.7355	0.129	2	124.6728	5.451	26	124.5281	5.806	27	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]N[5a])	121.2540	0.000	1	124.6728	5.451	26	124.5281	5.806	27	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	125.1287	0.472	3	124.6728	5.451	26	124.5281	5.806	27	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	125.2306	0.947	13	124.6728	5.451	26	124.5281	5.806	27	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]N[5a])	120.7650	0.000	1	120.7650	0.000	1	124.5281	5.806	27	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(C[6]N[6]2)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(C[6]N[6]2){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	126.1735	0.032	2	126.1735	0.001	2	126.1735	0.001	2	123.7703	12.474	34	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	B[5a]-3:N[5a]-3:H-1:	B[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](B[5a]C[6a]N[5a])(N[5a]B[5a]C)(H)	N[5a](B[5a]C[6a]N[5a])(N[5a]B[5a]H)(CH3)	H(N[5a]B[5a]N[5a])	N[5a](B[5a]C[6a]N[5a])(N[5a]B[5a]C)(H){1|N<3>,3|C<3>}	N[5a](B[5a]C[6a]N[5a])(N[5a]B[5a]H)(CH3){1|N<3>,3|C<3>}	H(N[5a]B[5a]N[5a])	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	116.1400	27.659	5	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]N[5a])	110.8475	1.159	2	110.8475	1.343	2	110.8475	1.343	2	116.1400	27.659	5	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	120.6540	0.000	1	120.6540	0.000	1	121.2595	0.733	2	116.1400	27.659	5	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|O<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3){1|C<4>,1|S<2>}	H(N[5a]C[5a]N[5a])	121.8650	0.000	1	121.8650	0.000	1	121.2595	0.733	2	116.1400	27.659	5	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)(H)	N[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>,2|O<1>}	H(N[5a]C[5a]N[5a])	127.6915	0.095	2	127.6915	0.009	2	122.9343	67.896	3	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H)	N[5a](C[5]C[3,5]C[5]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[5]C[3,5]C[5]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,5|C<4>}	H(N[5a]C[5a]N[5a])	113.4200	0.000	1	113.4200	0.000	1	122.9343	67.896	3	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	114.2090	0.000	1	114.2090	0.000	1	116.1034	2.124	7	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	115.6845	2.142	2	115.6845	4.587	2	116.1034	2.124	7	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|O<1>,4|C<3>}	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<2>,1|N<3>,1|O<1>,5|C<3>}	H(N[5a]C[5a]N[5a])	117.2170	0.000	1	117.2170	0.000	1	116.1034	2.124	7	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|C<4>,3|H<1>}	H(N[5a]C[5a]N[5a])	116.3095	1.197	2	116.6430	1.050	3	116.1034	2.124	7	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<4>}	H(N[5a]C[5a]N[5a])	117.3100	0.000	1	116.6430	1.050	3	116.1034	2.124	7	118.1527	27.391	10	121.6251	19.456	79	121.6251	19.456	79
813	813	951	0:SP2_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	121.8680	0.000	1	121.8680	0.000	1	121.8680	0.000	1	121.8680	0.000	1	121.8680	0.000	1	121.8680	0.000	1
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	H(N[5a]C[5a]N[5a])	119.5950	0.000	1	119.5950	0.000	1	119.5950	0.000	1	119.5950	0.000	1	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	114.2795	0.790	2	114.2795	0.624	2	114.2795	0.624	2	117.2026	5.447	12	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]N[5a])	113.5660	0.000	1	113.5660	0.000	1	113.5660	0.000	1	117.2026	5.447	12	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	H(N[5a]C[5a]N[5a])	115.8040	0.000	1	115.8040	0.000	1	115.8040	0.000	1	117.2026	5.447	12	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]N[5a])	119.7930	0.851	2	118.5627	1.746	8	118.5627	1.746	8	117.2026	5.447	12	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	118.6010	0.000	1	118.5627	1.746	8	118.5627	1.746	8	117.2026	5.447	12	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP2	N[5a]	N[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	118.0630	1.344	5	118.5627	1.746	8	118.5627	1.746	8	117.2026	5.447	12	117.3866	5.433	13	117.3866	5.433	13
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	H(N[5a]C[5a]N[5a])	117.9120	0.000	1	117.9120	0.000	1	118.4675	0.617	2	118.4675	0.617	2	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H){1|H<1>,1|O<1>,3|C<4>}	H(N[5a]C[5a]N[5a])	119.0230	0.000	1	119.0230	0.000	1	118.4675	0.617	2	118.4675	0.617	2	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CH3){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	113.2740	0.000	1	113.2740	0.000	1	113.2740	0.000	1	114.8471	19.440	7	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	111.6927	4.586	3	111.6927	21.028	3	111.6927	21.028	3	114.8471	19.440	7	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|Si<4>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	119.4910	0.000	1	118.5260	0.827	3	118.5260	0.827	3	114.8471	19.440	7	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	118.0435	0.507	2	118.5260	0.827	3	118.5260	0.827	3	114.8471	19.440	7	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H)	N[5a](C[5,5]C[5,5,6]2C)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H){1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5,5]C[5,5,6]2C)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,5|C<3>}	H(N[5a]C[5a]N[5a])	114.6810	0.000	1	114.6810	0.000	1	114.6810	0.000	1	115.4273	1.840	8	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	H(N[5a]C[5a]N[5a])	115.5390	0.000	1	115.5339	2.040	7	115.5339	2.040	7	115.4273	1.840	8	115.5461	9.421	17	115.5461	9.421	17
813	813	951	0:SP3_SP-NON_SP3	N[5a]	N[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	115.5330	1.565	6	115.5339	2.040	7	115.5339	2.040	7	115.4273	1.840	8	115.5461	9.421	17	115.5461	9.421	17
813	813	952	0:SP2_SP2_SP3	N[5a]	N[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH){1|H<1>,1|N<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	109.0810	0.000	1	109.0810	0.000	1	109.0810	0.000	1	109.0810	0.000	1	109.0810	0.000	1	109.0810	0.000	1
813	813	952	0:SP3_SP3_SP3	N[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	112.1533	0.361	3	112.1533	0.131	3	112.1533	0.131	3	112.1533	0.131	3	111.4285	2.189	4	111.4285	2.189	4
813	813	952	0:SP3_SP3_SP3	N[5a]	N[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH)	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH){1|H<1>,1|N<3>}	S(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	111.4285	2.189	4	111.4285	2.189	4
813	813	959	5:SP3_SP2_SP3	N[5,5a]	N[5,5a]	S[5]	3:3:4:	3:3:3:	3:2:1:1:	N[5,5a]-3:C[5a]-3:S[5]-4:	C[5a,6]-3:N[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5]-2:O-1:O-1:	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO)	N[5,5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5a]S[5])(C[5]N[5]N)	S[5](N[5,5a]N[5,5a]C[5a])(N[5]C[5])(O)2	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO){1|N<3>,2|C<4>}	N[5,5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5a]S[5])(C[5]N[5]N){2|C<4>,2|H<1>,3|O<1>}	S[5](N[5,5a]N[5,5a]C[5a])(N[5]C[5])(O)2{1|N<3>,1|O<1>,2|C<3>}	107.0340	0.000	1	107.0340	0.000	1	107.0340	0.000	1	107.0340	0.000	1	107.0340	0.000	1	107.0340	0.000	1
813	813	960	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	N[5]	3:4:2:	3:4:3:	3:3:	N[5,5a]-3:B[5a]-4:N[5]-2:	N[5,5a]-3:B[5a]-4:C[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5])	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H)	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]P)	N[5,5a](N[5,5a]B[5a]C[5])(B[5a]N[5a]C[6]2)(N[5]C[5]){1|N<2>,1|P<4>,3|H<1>,6|C<4>}	N[5,5a](N[5,5a]B[5a]N[5])(B[5a]N[5a]C[6]2)(C[5]C[5]H){1|N<2>,1|P<4>,2|H<1>,6|C<4>}	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]P){1|B<4>,1|H<1>,1|N<3>,2|C<4>}	111.3980	0.000	1	111.3980	0.000	1	111.3980	0.000	1	111.3980	0.000	1	111.8210	0.358	2	111.8210	0.358	2
813	813	960	5:SP2_SP2_SP2	N[5,5a]	N[5,5a]	N[5]	4:3:2:	4:3:3:	3:3:	B[5a]-4:N[5,5a]-3:N[5]-2:	B[5a]-4:N[5,5a]-3:C[5]-3:	N[5,5a]-3:C[5]-3:	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5])	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C)	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]C)	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]C[5])(N[5]C[5]){1|N<2>,8|C<3>}	N[5,5a](B[5a]C[6a]2N[5a])(N[5,5a]B[5a]N[5])(C[5]C[5]C){1|N<2>,7|C<3>}	N[5](N[5,5a]N[5,5a]B[5a])(C[5]C[5]C){1|B<4>,1|N<3>,3|C<3>}	112.2440	0.000	1	112.2440	0.000	1	112.2440	0.000	1	112.2440	0.000	1	111.8210	0.358	2	111.8210	0.358	2
813	818	927	0:SP2_SP2_SP2	N[5,6a]	C[5]	B[6a]	3:3:3:	3:3:1:	3:3:2:	C[5,6a]-3:B[6a]-3:C[5]-3:	N[5,6a]-3:C[5]-3:O-1:	C[6a,6a]-3:N[5,6a]-3:O-2:	N[5,6a](C[5,6a]C[6a]C[5])(B[6a]C[6a,6a]O)(C[5]C[5]O)	C[5](N[5,6a]C[5,6a]B[6a])(C[5]C[5]C)(O)	B[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(OH)	N[5,6a](C[5,6a]C[6a]C[5])(B[6a]C[6a,6a]O)(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5,6a]C[5,6a]B[6a])(C[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>}	B[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(OH){1|H<1>,1|O<1>,5|C<3>}	128.7710	0.000	1	128.7710	0.000	1	128.7710	0.000	1	128.7710	0.000	1	128.7710	0.000	1	128.7710	0.000	1
818	2	2	5:SP2_SP2_SP2	C[5]	B[5]	B[5]	3:3:4:	3:3:3:	3:3:3:	B[5]-3:B[5]-3:C-4:	C[6a]-3:C[5]-3:N[5]-3:	C[6a]-3:C[5]-3:N[5]-3:	C[5](B[5]C[6a]N[5])2(CH3)	B[5](C[6a]C[6a]2)(C[5]B[5]C)(N[5]N[5]C)	B[5](C[6a]C[6a]2)(C[5]B[5]C)(N[5]N[5]C)	C[5](B[5]C[6a]N[5])2(CH3){2|C<4>,4|C<3>}	B[5](C[6a]C[6a]2)(C[5]B[5]C)(N[5]N[5]C){1|C<4>,2|H<1>,3|C<3>}	B[5](C[6a]C[6a]2)(C[5]B[5]C)(N[5]N[5]C){1|C<4>,2|H<1>,3|C<3>}	103.6890	0.406	3	103.6890	0.165	3	103.6890	0.165	3	104.3584	0.977	5	104.3584	0.977	5	104.3584	0.977	5
818	2	2	5:SP2_SP2_SP2	C[5]	B[5]	B[5]	3:3:4:	3:3:3:	3:3:3:	B[5]-3:B[5]-3:C-4:	N[5]-3:C[6a]-3:C[5]-3:	N[5]-3:C[6a]-3:C[5]-3:	C[5](B[5]C[6a]N[5])2(CH3)	B[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]B[5]C)	B[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]B[5]C)	C[5](B[5]C[6a]N[5])2(CH3){6|C<3>}	B[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]B[5]C){2|H<1>,6|C<3>}	B[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]B[5]C){2|H<1>,6|C<3>}	105.3625	0.467	2	105.3625	0.218	2	105.3625	0.218	2	104.3584	0.977	5	104.3584	0.977	5	104.3584	0.977	5
818	2	474	5:SP2_SP2_SP3	C[5,5]	B[5]	C[5,5]	3:4:3:	3:3:3:	3:4:4:4:	N[5]-3:C[5,5]-4:B[5]-3:	C[5,5]-3:B[5]-3:C[5]-3:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2C)(B[5]B[5]C[5])	B[5](C[5,5]C[5,5]N[5])(B[5]C[5]2)(C[5]N[5]2)	C[5,5](C[5,5]B[5]N[5])(C[5]B[5]HH)(C[5]C[5]HH)(CH3)	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2C)(B[5]B[5]C[5]){2|C<3>,2|N<3>,3|C<4>,4|H<1>}	B[5](C[5,5]C[5,5]N[5])(B[5]C[5]2)(C[5]N[5]2){1|N<3>,3|C<3>,3|H<1>,6|C<4>}	C[5,5](C[5,5]B[5]N[5])(C[5]B[5]HH)(C[5]C[5]HH)(CH3){2|C<3>,3|C<4>}	113.1920	0.000	1	113.1920	0.000	1	113.1920	0.000	1	113.1920	0.000	1	113.1920	0.000	1	103.5780	29.788	5
818	2	474	5:SP2_SP2_SP3	C[5]	B[5]	C[5,6]	4:3:3:	2:3:2:	4:4:3:1:	C[5,6]-4:B[5]-3:C-3:	O[5]-2:C[5]-3:O-2:	C[5,6,6]-4:C[6]-4:C[5]-3:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(B[5]O[5]O)(CHH)	B[5](O[5]C[5,6,6])(C[5]C[5,6]C)(OH)	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[6]C[6]HH)(C[5]B[5]C)(H)	C[5](C[5,6]C[5,6,6]C[6]H)(B[5]O[5]O)(CHH){2|H<1>,3|C<4>}	B[5](O[5]C[5,6,6])(C[5]C[5,6]C)(OH){1|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[6]C[6]HH)(C[5]B[5]C)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	102.7900	0.000	1	102.7900	0.000	1	102.7900	0.000	1	102.7900	0.000	1	102.7900	0.000	1	103.5780	29.788	5
818	2	474	5:SP2_SP2_SP3	C[5]	B[5]	C[5]	4:3:3:	3:2:3:	4:3:1:1:	C[5]-4:B[5]-3:C-3:	C[5]-3:O[5]-2:N-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(B[5]O[5]N)(CC[6a]Ni)	B[5](C[5]C[5]C)(O[5]C[5])(NCC)	C[5](C[5]O[5]CC)(C[5]B[5]C)(H)2	C[5](C[5]C[5]HH)(B[5]O[5]N)(CC[6a]Ni){2|C<4>}	B[5](C[5]C[5]C)(O[5]C[5])(NCC){2|C<4>,2|H<1>}	C[5](C[5]O[5]CC)(C[5]B[5]C)(H)2{1|N<3>}	100.3380	0.000	1	100.3380	0.000	1	100.6360	0.069	3	100.6360	0.069	3	100.6360	0.069	3	103.5780	29.788	5
818	2	474	5:SP2_SP2_SP3	C[5]	B[5]	C[5]	4:3:3:	3:2:3:	4:3:1:1:	C[5]-4:B[5]-3:C-3:	C[5]-3:O[5]-2:N-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(B[5]O[5]N)(CC[6a]Pd)	B[5](C[5]C[5]C)(O[5]C[5])(NCC)	C[5](C[5]O[5]CC)(C[5]B[5]C)(H)2	C[5](C[5]C[5]HH)(B[5]O[5]N)(CC[6a]Pd){2|C<4>}	B[5](C[5]C[5]C)(O[5]C[5])(NCC){2|C<4>,2|H<1>}	C[5](C[5]O[5]CC)(C[5]B[5]C)(H)2{1|N<3>}	100.7410	0.000	1	100.7410	0.000	1	100.6360	0.069	3	100.6360	0.069	3	100.6360	0.069	3	103.5780	29.788	5
818	2	474	5:SP2_SP2_SP3	C[5]	B[5]	C[5]	4:3:3:	3:2:3:	4:3:1:1:	C[5]-4:B[5]-3:C-3:	C[5]-3:O[5]-2:N-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(B[5]O[5]N)(CPdC)	B[5](C[5]C[5]C)(O[5]C[5])(NCC)	C[5](C[5]O[5]HH)(C[5]B[5]C)(H)2	C[5](C[5]C[5]HH)(B[5]O[5]N)(CPdC){2|H<1>}	B[5](C[5]C[5]C)(O[5]C[5])(NCC){4|H<1>}	C[5](C[5]O[5]HH)(C[5]B[5]C)(H)2{1|N<3>}	100.8290	0.000	1	100.8290	0.000	1	100.6360	0.069	3	100.6360	0.069	3	100.6360	0.069	3	103.5780	29.788	5
818	2	490	0:SP2_SP2_SP3	C[5]	B[5]	C	3:3:4:	3:3:3:	3:1:1:1:	B[5]-3:B[5]-3:C-4:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:H-1:H-1:H-1:	C[5](B[5]C[6a]N[5])2(CH3)	B[5](C[6a]C[6a]2)(C[5]B[5]C)(N[5]N[5]C)	C(C[5]B[5]2)(H)3	C[5](B[5]C[6a]N[5])2(CH3){2|C<4>,4|C<3>}	B[5](C[6a]C[6a]2)(C[5]B[5]C)(N[5]N[5]C){1|C<4>,2|H<1>,3|C<3>}	C(C[5]B[5]2)(H)3	128.1185	1.426	6	128.1185	2.034	6	128.1185	2.034	6	127.7441	1.874	10	127.6983	1.710	11	127.6983	1.710	11
818	2	490	0:SP2_SP2_SP3	C[5]	B[5]	C	3:3:4:	3:3:3:	3:1:1:1:	B[5]-3:B[5]-3:C-4:	N[5]-3:C[6a]-3:C[5]-3:	C[5]-3:H-1:H-1:H-1:	C[5](B[5]C[6a]N[5])2(CH3)	B[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]B[5]C)	C(C[5]B[5]2)(H)3	C[5](B[5]C[6a]N[5])2(CH3){6|C<3>}	B[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]B[5]C){2|H<1>,6|C<3>}	C(C[5]B[5]2)(H)3	127.1825	1.237	4	127.1825	1.531	4	127.1825	1.531	4	127.7441	1.874	10	127.6983	1.710	11	127.6983	1.710	11
818	2	490	0:SP2_SP2_SP3	C[5]	B[5]	C	3:3:4:	4:3:3:	3:4:1:1:	B[5]-3:C[5]-3:C-4:	C[5,5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:C-4:H-1:H-1:	C[5](B[5]C[5,5,6]C[6a])(C[5]C[5,5,6]C)(CCHH)	B[5](C[5,5,6]C[5,5,6]2C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]B[5]C[5])(CH3)(H)2	C[5](B[5]C[5,5,6]C[6a])(C[5]C[5,5,6]C)(CCHH){2|C<3>,4|C<4>}	B[5](C[5,5,6]C[5,5,6]2C)(C[6a]C[6a]2)(C[5]C[5]C){1|B<3>,2|H<1>,3|C<3>,4|C<4>}	C(C[5]B[5]C[5])(CH3)(H)2	127.2400	0.000	1	127.2400	0.000	1	127.2400	0.000	1	127.2400	0.000	1	127.6983	1.710	11	127.6983	1.710	11
818	2	542	0:SP2_SP2_SP2	C[5,5]	B[5]	N[5]	3:4:3:	3:3:3:	3:3:4:	N[5]-3:C[5,5]-4:B[5]-3:	C[5,5]-3:B[5]-3:C[5]-3:	C[5,5]-3:C[6a]-3:C[5]-4:	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2C)(B[5]B[5]C[5])	B[5](C[5,5]C[5,5]N[5])(B[5]C[5]2)(C[5]N[5]2)	N[5](C[5,5]C[5,5]B[5])(C[6a]C[6a]2)(C[5]C[5]CC)	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2C)(B[5]B[5]C[5]){2|C<3>,2|N<3>,3|C<4>,4|H<1>}	B[5](C[5,5]C[5,5]N[5])(B[5]C[5]2)(C[5]N[5]2){1|N<3>,3|C<3>,3|H<1>,6|C<4>}	N[5](C[5,5]C[5,5]B[5])(C[6a]C[6a]2)(C[5]C[5]CC){1|B<3>,2|H<1>,3|C<3>,4|C<4>}	141.5220	0.000	1	141.5220	0.000	1	141.5220	0.000	1	141.5220	0.000	1	141.5220	0.000	1	129.1390	31.801	7
818	2	542	0:SP2_SP2_SP2	C[5]	B[5]	N[5]	3:3:3:	3:3:3:	3:3:4:	B[5]-3:N[5]-3:N[5]-3:	C[5,5]-3:B[5]-3:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](B[5]C[5,5]B[5])(N[5]C[5]C)2	B[5](C[5,5]C[5,5]N[5])(B[5]C[5]2)(C[5]N[5]2)	N[5](C[5]B[5]N[5])(C[5]C[5]C)(CH3)	C[5](B[5]C[5,5]B[5])(N[5]C[5]C)2{1|N<3>,5|C<4>}	B[5](C[5,5]C[5,5]N[5])(B[5]C[5]2)(C[5]N[5]2){1|N<3>,3|C<3>,3|H<1>,6|C<4>}	N[5](C[5]B[5]N[5])(C[5]C[5]C)(CH3){1|B<3>,1|C<3>,2|C<4>}	127.9050	2.959	2	127.9050	8.753	2	127.9050	8.753	2	127.9050	8.753	2	127.0752	2.382	6	129.1390	31.801	7
818	2	542	0:SP2_SP2_SP2	C[5]	B[5]	N[5]	3:3:3:	6:3:3:	3:3:4:	B[5]-3:N[5]-3:N[5]-3:	C[5x3,6x5,20x6]-6:N[5]-3:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](B[5]C[5x3,6x5,20x6]N[5])(N[5]C[5]C)2	B[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]C[5])(C[5]N[5]2)	N[5](C[5]B[5]N[5])(C[5]C[5]C)(CCCH)	C[5](B[5]C[5x3,6x5,20x6]N[5])(N[5]C[5]C)2{1|C<6>,2|C<3>,2|C<4>,4|B<6>}	B[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(N[5]C[6a]C[5])(C[5]N[5]2){3|C<4>,4|C<3>,4|H<1>,5|B<6>}	N[5](C[5]B[5]N[5])(C[5]C[5]C)(CCCH){1|C<6>,1|N<3>,2|C<4>}	126.6603	0.604	4	126.6603	0.364	4	126.6603	0.364	4	126.6603	0.364	4	127.0752	2.382	6	129.1390	31.801	7
818	2	542	5:SP2_SP2_SP2	C[5]	B[5]	N[5]	3:3:3:	3:3:2:	4:3:3:	N[5]-3:B[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:O[5]-2:	B[4,5]-4:C[5]-3:C[6a]-3:	C[5](N[5]B[4,5]C[6a])(B[5]C[6a]O[5])(C[6a]C[6a]2)	B[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(O[5]B[4,5])	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](N[5]B[4,5]C[6a])(B[5]C[6a]O[5])(C[6a]C[6a]2){1|O<2>,3|C<4>,6|C<3>}	B[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(O[5]B[4,5]){1|O<2>,3|C<4>,5|C<3>}	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2){5|C<3>,5|C<4>}	106.5310	0.000	1	106.5310	0.000	1	106.5310	0.000	1	106.5310	0.000	1	106.5310	0.000	1	106.5310	0.000	1
818	2	643	0:SP2_SP2_SP2	C[5]	B[5,6]	C[6a]	3:3:3:	3:3:2:	3:3:3:	B[5,6]-3:C[5]-3:C[6a]-3:	O[5,6,6]-3:C[5]-3:O[6]-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5,6]O[5,6,6]O[6])(C[5]B[5,6]C[6a])(C[6a]C[6a]2)	B[5,6](O[5,6,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(O[6]B[5,6])	C[6a](C[5]B[5,6]C[5])(C[6a]C[6a]H)2	C[5](B[5,6]O[5,6,6]O[6])(C[5]B[5,6]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<3>,1|B<4>,1|O<3>,2|H<1>,4|C<3>}	B[5,6](O[5,6,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(O[6]B[5,6]){1|Cl<1>,3|O<3>,5|C<3>}	C[6a](C[5]B[5,6]C[5])(C[6a]C[6a]H)2{1|B<4>,1|O<2>,1|O<3>,2|C<3>,2|H<1>}	124.4090	0.000	1	124.4090	0.000	1	124.4090	0.000	1	124.1550	0.129	2	124.1550	0.129	2	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5,6]	C[6a]	3:3:3:	3:3:2:	3:3:3:	B[5,6]-3:C[5]-3:C[6a]-3:	O[5,6]-3:C[5]-3:O[6]-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5,6]O[5,6]O[6])(C[5]C[6a]B[5])(C[6a]C[6a]2)	B[5,6](O[5,6]B[5,6,6]B[5])(C[5]C[6a]C[5])(O[6]B[5,6])	C[6a](C[5]B[5,6]C[5])(C[6a]C[6a]H)2	C[5](B[5,6]O[5,6]O[6])(C[5]C[6a]B[5])(C[6a]C[6a]2){2|Cl<1>,1|B<3>,1|B<4>,2|H<1>,4|C<3>}	B[5,6](O[5,6]B[5,6,6]B[5])(C[5]C[6a]C[5])(O[6]B[5,6]){2|Cl<1>,2|O<3>,5|C<3>}	C[6a](C[5]B[5,6]C[5])(C[6a]C[6a]H)2{1|B<4>,1|O<2>,1|O<3>,2|C<3>,2|H<1>}	123.9010	0.000	1	123.9010	0.000	1	123.9010	0.000	1	124.1550	0.129	2	124.1550	0.129	2	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:2:2:	3:3:3:	C[6a]-3:B[5]-3:C[5]-3:	C[5]-3:O[5]-2:O-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(B[5]O[5]O)(C[5]C[5]C)	B[5](C[5]C[6a]C[5])(O[5]C[5])(OH)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(B[5]O[5]O)(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>}	B[5](C[5]C[6a]C[5])(O[5]C[5])(OH){1|C<2>,2|C<3>,2|C<4>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>,2|O<2>}	128.0740	0.000	1	128.0740	0.000	1	128.0740	0.000	1	128.0740	0.000	1	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:B[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:Br-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a])(B[5]C[5,6a]Br)(C[6a]C[6a]2)	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Br)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]F)2	C[5](C[5]C[5,6a]C[6a])(B[5]C[5,6a]Br)(C[6a]C[6a]2){2|F<1>,6|C<3>}	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Br){1|F<1>,5|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]F)2{1|Br<1>,2|F<1>,4|C<3>}	127.9000	0.000	1	127.9000	0.000	1	127.9000	0.000	1	124.6163	8.113	3	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:B[5]-3:C[6a]-3:	C[5]-3:O[5,6]-3:Cl-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]B[5,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2)	B[5](C[5]C[6a]C[5])(O[5,6]B[5,6]2)(Cl)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](C[5]B[5,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|O<3>,2|H<1>,4|C<3>}	B[5](C[5]C[6a]C[5])(O[5,6]B[5,6]2)(Cl){2|Cl<1>,2|O<3>,4|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|Cl<1>,1|B<4>,1|O<3>,2|C<3>,2|H<1>}	122.8130	0.000	1	122.8130	0.000	1	122.8130	0.000	1	124.6163	8.113	3	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:B[5]-3:C[6a]-3:	O[5,6]-3:C[5]-3:Cl-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]B[5,6,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2)	B[5](O[5,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(Cl)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](C[5]B[5,6,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2){1|B<4>,2|H<1>,2|O<3>,4|C<3>}	B[5](O[5,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(Cl){1|Cl<1>,3|O<3>,4|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|Cl<1>,1|B<4>,1|O<3>,2|C<3>,2|H<1>}	123.1360	0.000	1	123.1360	0.000	1	123.1360	0.000	1	124.6163	8.113	3	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:2:	3:3:3:	N[5]-3:B[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:O[5]-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]B[4,5]C[6a])(B[5]C[6a]O[5])(C[6a]C[6a]2)	B[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(O[5]B[4,5])	C[6a](C[5]B[5]N[5])(C[6a]C[6a]C)2	C[5](N[5]B[4,5]C[6a])(B[5]C[6a]O[5])(C[6a]C[6a]2){1|O<2>,3|C<4>,6|C<3>}	B[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(O[5]B[4,5]){1|O<2>,3|C<4>,5|C<3>}	C[6a](C[5]B[5]N[5])(C[6a]C[6a]C)2{1|B<4>,1|O<2>,2|H<1>,3|C<3>}	126.4730	0.000	1	126.4730	0.000	1	126.4730	0.000	1	126.4730	0.000	1	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]C[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]F)2	C[5](B[5]C[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){2|F<1>,8|C<3>}	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){3|F<1>,7|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]F)2{2|F<1>,5|C<3>}	128.9010	1.674	2	128.9010	2.804	2	128.9010	2.804	2	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	128.7613	0.679	6	128.7613	0.461	6	128.7613	0.461	6	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	B[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5])2	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	B[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5])2{1|H<1>,8|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	128.3595	0.120	2	128.3595	0.014	2	128.5055	0.783	6	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	B[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5])2	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|S<2>,2|H<1>,7|C<3>}	B[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5])2{1|H<1>,8|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	128.5785	1.131	4	128.5785	1.279	4	128.5055	0.783	6	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	N[5,6]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]N[5,6]C[6a])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)	B[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](B[5]N[5,6]C[6a])(C[5]C[5,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,4|C<3>}	126.9240	0.000	1	126.9240	0.000	1	126.9240	0.000	1	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]N[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	B[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](B[5]N[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,4|C<3>}	127.5050	0.000	1	127.5050	0.000	1	127.5050	0.000	1	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[6a]-3:B[5]-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]N)	B[5](C[5]C[6a]C[5])2(NSi2)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]N){2|H<1>,6|C<3>}	B[5](C[5]C[6a]C[5])2(NSi2){6|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,4|C<3>}	128.0825	0.196	2	128.0825	0.038	2	128.0825	0.038	2	128.4443	0.798	18	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:4:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	B[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	B[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH){3|C<4>,5|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	131.7210	0.000	1	131.7210	0.000	1	131.7210	0.000	1	128.3647	9.333	3	127.9033	3.554	26	127.6356	4.262	28
818	2	643	0:SP2_SP2_SP2	C[5]	B[5]	C[6a]	3:3:3:	3:3:4:	3:3:3:	C[5]-3:C[6a]-3:B[5]-3:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]2)	B[5](C[5]C[6a]C[5])2(C[5]C[5]2Mn)	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]2){1|Mn<8>,2|C<4>,2|H<1>,6|C<3>}	B[5](C[5]C[6a]C[5])2(C[5]C[5]2Mn){2|C<4>,2|H<1>,6|C<3>}	C[6a](C[5]B[5]C[5])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	126.6865	1.330	2	126.6865	1.769	2	126.6865	1.769	2	128.3647	9.333	3	127.9033	3.554	26	127.6356	4.262	28
818	2	727	0:SP2_SP2_SP2	C[5]	B[5]	C[5,6a]	3:3:3:	3:2:2:	3:3:3:	C[5,6a]-3:C[5]-3:B[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(B[5]O[5]2)	B[5](C[5]C[5,6a]C[5])(O[5]C[5])2	C[5,6a](C[5,6a]C[6a]C[5])(C[5]B[5]C[5])(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(B[5]O[5]2){1|H<1>,2|C<4>,5|C<3>}	B[5](C[5]C[5,6a]C[5])(O[5]C[5])2{4|C<3>,4|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[5]B[5]C[5])(C[6a]C[6a]H){2|H<1>,2|O<2>,3|C<3>}	123.9830	0.000	1	123.9830	0.000	1	123.9830	0.000	1	123.9830	0.000	1	123.9830	0.000	1	123.9830	0.000	1
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5,6]	3:3:2:	3:2:2:	3:3:4:	C[5,6]-3:B[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5,6]-3:C[5]-3:C[6]-4:	C[5](C[5,6]C[5,6]C[6])(B[5]O[5]2)(Se[5]C[5])	B[5](C[5]C[5,6]Se[5])(O[5]C[5])2	C[5,6](C[5,6]C[5]C[6])(C[5]Se[5]B[5])(C[6]C[6]HH)	C[5](C[5,6]C[5,6]C[6])(B[5]O[5]2)(Se[5]C[5]){1|B<3>,2|H<1>,4|C<4>}	B[5](C[5]C[5,6]Se[5])(O[5]C[5])2{2|C<3>,5|C<4>}	C[5,6](C[5,6]C[5]C[6])(C[5]Se[5]B[5])(C[6]C[6]HH){1|B<3>,1|C<4>,2|O<2>,4|H<1>}	131.3115	0.937	2	131.3115	0.878	2	131.3115	0.878	2	131.3115	0.878	2	129.3030	5.940	4	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5,6]	3:3:3:	3:2:2:	3:3:3:	C[5,6]-3:C[5,6]-3:B[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5,6]-3:C[5]-3:C[6]-3:	C[5](C[5,6]C[5,6]C[6])2(B[5]O[5]2)	B[5](C[5]C[5,6]2)(O[5]C[5])2	C[5,6](C[5,6]C[5,6]N[6])(C[5]C[5,6]B[5])(C[6]C[6]H)	C[5](C[5,6]C[5,6]C[6])2(B[5]O[5]2){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	B[5](C[5]C[5,6]2)(O[5]C[5])2{4|C<3>,4|C<4>}	C[5,6](C[5,6]C[5,6]N[6])(C[5]C[5,6]B[5])(C[6]C[6]H){1|Ru<6>,1|H<1>,1|N<3>,2|C<3>,2|O<2>}	127.2945	0.897	2	127.2945	0.805	2	127.2945	0.805	2	127.2945	0.805	2	129.3030	5.940	4	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:2:	3:2:2:	3:3:1:	B[5]-3:C[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:H-1:	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5])	B[5](C[5]Se[5]C[5])(O[5]C[5])2	C[5](C[5]Se[5]B[5])(C[5]C[5]H)(H)	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5]){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	B[5](C[5]Se[5]C[5])(O[5]C[5])2{1|H<1>,2|C<3>,3|C<4>}	C[5](C[5]Se[5]B[5])(C[5]C[5]H)(H){1|Si<4>,2|O<2>}	126.8580	0.000	1	127.2850	0.365	2	127.2850	0.365	2	127.2850	0.365	2	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:2:	3:2:2:	3:3:1:	B[5]-3:C[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:H-1:	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5])	B[5](C[5]Se[5]C[5])(O[5]C[5])2	C[5](C[5]Se[5]B[5])(C[5]C[5]H)(H)	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5]){1|Si<4>,1|H<1>,2|C<4>}	B[5](C[5]Se[5]C[5])(O[5]C[5])2{1|H<1>,2|C<3>,4|C<4>}	C[5](C[5]Se[5]B[5])(C[5]C[5]H)(H){1|Si<4>,2|O<2>}	127.7120	0.000	1	127.2850	0.365	2	127.2850	0.365	2	127.2850	0.365	2	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:2:	3:2:2:	3:3:3:	C[5]-3:B[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:B[5]-3:	C[5](C[5]B[5]C[5])(B[5]O[5]2)(Se[5]C[5])	B[5](C[5]Se[5]C[5])(O[5]C[5])2	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2)	C[5](C[5]B[5]C[5])(B[5]O[5]2)(Se[5]C[5]){2|B<3>,2|C<4>,2|O<2>}	B[5](C[5]Se[5]C[5])(O[5]C[5])2{1|B<3>,2|C<3>,4|C<4>}	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2){1|B<3>,2|C<4>,4|O<2>}	127.7550	0.260	2	127.7550	0.068	2	127.7550	0.068	2	127.7550	0.068	2	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:2:2:	3:3:1:	B[5]-3:C[5]-3:C[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:H-1:	C[5](B[5]O[5]2)(C[5]C[5]C)(C[5]C[5]H)	B[5](C[5]C[5]2)(O[5]C[5])2	C[5](C[5]B[5]C[5])(C[5]C[5]H)(H)	C[5](B[5]O[5]2)(C[5]C[5]C)(C[5]C[5]H){1|C<3>,1|H<1>,2|C<4>}	B[5](C[5]C[5]2)(O[5]C[5])2{1|H<1>,3|C<3>,4|C<4>}	C[5](C[5]B[5]C[5])(C[5]C[5]H)(H){2|C<3>,2|O<2>}	124.8580	0.000	1	124.8580	0.000	1	124.8580	0.000	1	124.8580	0.000	1	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:2:2:	3:3:2:	C[5]-3:C[5]-3:B[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:B[5]-3:Se[5]-2:	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2)	B[5](C[5]C[5]2)(O[5]C[5])2	C[5](C[5]B[5]C[5])(B[5]O[5]2)(Se[5]C[5])	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2){1|B<3>,2|C<4>,4|O<2>}	B[5](C[5]C[5]2)(O[5]C[5])2{1|Se<2>,1|C<3>,2|B<3>,4|C<4>}	C[5](C[5]B[5]C[5])(B[5]O[5]2)(Se[5]C[5]){2|B<3>,2|C<4>,2|O<2>}	121.8545	0.936	2	121.8545	0.875	2	121.8545	0.875	2	121.8545	0.875	2	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:2:2:	3:3:3:	B[5]-3:C[5]-3:C[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:C-3:	C[5](B[5]O[5]2)(C[5]C[5]C)(C[5]C[5]H)	B[5](C[5]C[5]2)(O[5]C[5])2	C[5](C[5]B[5]C[5])(C[5]C[5]C)(CCH)	C[5](B[5]O[5]2)(C[5]C[5]C)(C[5]C[5]H){1|C<3>,1|H<1>,2|C<4>}	B[5](C[5]C[5]2)(O[5]C[5])2{1|H<1>,3|C<3>,4|C<4>}	C[5](C[5]B[5]C[5])(C[5]C[5]C)(CCH){2|H<1>,2|O<2>}	128.5800	0.000	1	128.5800	0.000	1	128.5800	0.000	1	125.6243	7.830	4	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:2:2:	3:3:3:	C[5,6a]-3:C[5]-3:B[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(B[5]O[5]2)	B[5](C[5]C[5,6a]C[5])(O[5]C[5])2	C[5](C[5]C[5,6a]B[5])(C[5]C[5,6a]C)(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(B[5]O[5]2){1|H<1>,2|C<4>,5|C<3>}	B[5](C[5]C[5,6a]C[5])(O[5]C[5])2{4|C<3>,4|C<4>}	C[5](C[5]C[5,6a]B[5])(C[5]C[5,6a]C)(C[6a]C[6a]2){2|H<1>,2|O<2>,4|C<3>}	127.4100	0.000	1	127.4100	0.000	1	127.4100	0.000	1	125.6243	7.830	4	125.5585	6.836	11	126.5571	9.093	15
818	2	818	0:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:2:2:	3:3:3:	C[5]-3:C[5]-3:B[5]-3:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:B[5]-3:	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2)	B[5](C[5]C[5]2)(O[5]C[5])2	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2)	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2){1|B<3>,2|C<4>,4|O<2>}	B[5](C[5]C[5]2)(O[5]C[5])2{1|Se<2>,1|C<3>,2|B<3>,4|C<4>}	C[5](C[5]Se[5]B[5])(C[5]B[5]C[5])(B[5]O[5]2){1|B<3>,2|C<4>,4|O<2>}	123.2535	0.569	2	123.2535	0.324	2	123.2535	0.324	2	125.6243	7.830	4	125.5585	6.836	11	126.5571	9.093	15
818	2	818	5:SP2_SP2_SP2	C[5]	B[5,6]	C[5]	3:3:3:	3:3:2:	3:4:3:	B[5,6]-3:C[5]-3:C[6a]-3:	O[5,6]-3:C[5]-3:O[6]-2:	C[5]-3:B[5]-4:C[6a]-3:	C[5](B[5,6]O[5,6]O[6])(C[5]C[6a]B[5])(C[6a]C[6a]2)	B[5,6](O[5,6]B[5,6,6]B[5])(C[5]C[6a]C[5])(O[6]B[5,6])	C[5](C[5]B[5,6]C[6a])(B[5]O[5,6]Cl2)(C[6a]C[6a]2)	C[5](B[5,6]O[5,6]O[6])(C[5]C[6a]B[5])(C[6a]C[6a]2){2|Cl<1>,1|B<3>,1|B<4>,2|H<1>,4|C<3>}	B[5,6](O[5,6]B[5,6,6]B[5])(C[5]C[6a]C[5])(O[6]B[5,6]){2|Cl<1>,2|O<3>,5|C<3>}	C[5](C[5]B[5,6]C[6a])(B[5]O[5,6]Cl2)(C[6a]C[6a]2){1|B<4>,1|O<2>,2|H<1>,4|C<3>}	107.6210	0.000	1	107.6210	0.000	1	107.6210	0.000	1	107.6210	0.000	1	107.7955	0.061	2	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5,6]	C[5]	3:3:3:	3:3:2:	4:3:3:	B[5,6]-3:C[5]-3:C[6a]-3:	O[5,6,6]-3:C[5]-3:O[6]-2:	B[5,6]-4:C[5]-3:C[6a]-3:	C[5](B[5,6]O[5,6,6]O[6])(C[5]B[5,6]C[6a])(C[6a]C[6a]2)	B[5,6](O[5,6,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(O[6]B[5,6])	C[5](B[5,6]O[5,6,6]O[5,6]Cl)(C[5]B[5,6]C[6a])(C[6a]C[6a]2)	C[5](B[5,6]O[5,6,6]O[6])(C[5]B[5,6]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<3>,1|B<4>,1|O<3>,2|H<1>,4|C<3>}	B[5,6](O[5,6,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(O[6]B[5,6]){1|Cl<1>,3|O<3>,5|C<3>}	C[5](B[5,6]O[5,6,6]O[5,6]Cl)(C[5]B[5,6]C[6a])(C[6a]C[6a]2){1|B<3>,1|O<2>,2|B<4>,2|H<1>,4|C<3>}	107.9700	0.000	1	107.9700	0.000	1	107.9700	0.000	1	107.9700	0.000	1	107.7955	0.061	2	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:1:	3:4:3:	3:3:3:	B[5]-3:C[5]-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	N[5]-3:C[6a]-3:C[5]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(H)	B[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]H)	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(H){1|H<1>,6|C<3>}	B[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H){2|C<4>,4|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]H){3|H<1>,6|C<3>}	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:2:	4:3:3:	3:3:3:	B[5]-3:C[5]-3:C-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:B-3:	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(CO)	B[5](C[5]C[5]Si2)(C[6a]C[6a]2)(C[5]C[5]C)	C[5](C[5]C[6a]C[5])(C[5]B[5]C)(BC[6a]2)	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(CO){2|Si<4>,3|C<3>}	B[5](C[5]C[5]Si2)(C[6a]C[6a]2)(C[5]C[5]C){1|B<3>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[5]B[5]C)(BC[6a]2){2|Si<4>,3|C<3>}	110.5870	0.000	1	110.5870	0.000	1	110.5870	0.000	1	110.5870	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:2:2:	3:4:2:	C[6a]-3:B[5]-3:C[5]-3:	C[5]-3:O[5]-2:O-2:	C[5]-3:C[5]-4:C-2:	C[5](C[6a]C[6a]2)(B[5]O[5]O)(C[5]C[5]C)	B[5](C[5]C[6a]C[5])(O[5]C[5])(OH)	C[5](C[5]C[6a]B[5])(C[5]O[5]CC)(CC)	C[5](C[6a]C[6a]2)(B[5]O[5]O)(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>}	B[5](C[5]C[6a]C[5])(O[5]C[5])(OH){1|C<2>,2|C<3>,2|C<4>}	C[5](C[5]C[6a]B[5])(C[5]O[5]CC)(CC){1|O<2>,2|C<3>}	103.8760	0.000	1	103.8760	0.000	1	103.8760	0.000	1	103.8760	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:B[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:Br-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a])(B[5]C[5,6a]Br)(C[6a]C[6a]2)	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Br)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](C[5]C[5,6a]C[6a])(B[5]C[5,6a]Br)(C[6a]C[6a]2){2|F<1>,6|C<3>}	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(Br){1|F<1>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2){1|Br<1>,3|F<1>,6|C<3>}	107.3800	0.000	1	107.3800	0.000	1	107.3800	0.000	1	107.3800	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:1:	4:3:3:	C[5]-3:B[5]-3:C[6a]-3:	C[5]-3:O[5,6]-3:Cl-1:	B[5,6]-4:C[5]-3:C[6a]-3:	C[5](C[5]B[5,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2)	B[5](C[5]C[6a]C[5])(O[5,6]B[5,6]2)(Cl)	C[5](B[5,6]O[5,6]2Cl)(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](C[5]B[5,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|O<3>,2|H<1>,4|C<3>}	B[5](C[5]C[6a]C[5])(O[5,6]B[5,6]2)(Cl){2|Cl<1>,2|O<3>,4|C<3>}	C[5](B[5,6]O[5,6]2Cl)(C[5]C[6a]B[5])(C[6a]C[6a]2){1|Cl<1>,1|B<3>,2|B<4>,2|H<1>,4|C<3>}	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	108.6830	0.000	2	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:1:	4:3:3:	C[5]-3:B[5]-3:C[6a]-3:	O[5,6]-3:C[5]-3:Cl-1:	B[5,6,6]-4:C[5]-3:C[6a]-3:	C[5](C[5]B[5,6,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2)	B[5](O[5,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(Cl)	C[5](B[5,6,6]O[5,6,6]O[5,6]2)(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](C[5]B[5,6,6]C[6a])(B[5]O[5,6]Cl)(C[6a]C[6a]2){1|B<4>,2|H<1>,2|O<3>,4|C<3>}	B[5](O[5,6]B[5,6,6]B[5,6])(C[5]C[6a]C[5])(Cl){1|Cl<1>,3|O<3>,4|C<3>}	C[5](B[5,6,6]O[5,6,6]O[5,6]2)(C[5]C[6a]B[5])(C[6a]C[6a]2){1|Cl<1>,2|B<3>,2|H<1>,3|B<4>,4|C<3>}	108.6850	0.000	1	108.6850	0.000	1	108.6850	0.000	1	108.6830	0.000	2	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](B[5]C[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](B[5]C[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){2|F<1>,8|C<3>}	B[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){3|F<1>,7|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2){3|F<1>,7|C<3>}	108.6740	0.598	2	108.6740	0.358	2	108.6740	0.358	2	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5](C[5]C[6a]C[5])2(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){2|H<1>,8|C<3>}	106.6872	0.475	6	106.6872	0.226	6	106.6872	0.226	6	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	B[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5])2	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	B[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5])2{1|H<1>,8|C<3>}	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){2|H<1>,8|C<3>}	105.9575	0.811	2	105.9575	0.658	2	106.0398	0.185	6	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	B[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5])2	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](B[5]C[5a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|S<2>,2|H<1>,7|C<3>}	B[5](C[5a]C[5a]S[5a])(C[5]C[6a]C[5])2{1|H<1>,8|C<3>}	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){2|H<1>,8|C<3>}	106.0810	0.285	4	106.0810	0.082	4	106.0398	0.185	6	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-3:C[5]-3:C[6a]-3:	C[5](B[5]N[5,6]C[6a])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)	B[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5,6]N[5,6]C[6])(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](B[5]N[5,6]C[6a])(C[5]C[5,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[5](C[5,6]N[5,6]C[6])(C[5]C[6a]B[5])(C[6a]C[6a]2){3|H<1>,7|C<3>}	106.4810	0.000	1	106.4810	0.000	1	106.4810	0.000	1	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5](B[5]N[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2)	B[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5](B[5]N[5,6a]C[6a])(C[5]C[5,6a]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	B[5](N[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	107.7770	0.000	1	107.7770	0.000	1	107.7770	0.000	1	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[6a]-3:B[5]-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]N)	B[5](C[5]C[6a]C[5])2(NSi2)	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]N){2|H<1>,6|C<3>}	B[5](C[5]C[6a]C[5])2(NSi2){6|C<3>}	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	106.6830	0.078	2	106.6830	0.006	2	106.6830	0.006	2	106.7408	0.824	18	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:4:	3:3:3:	B[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:C[6a]-3:N[5]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	B[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)	C[5](C[5]C[6a]B[5])(C[6a]C[6a]2)(N[5]C[5]C)	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|C<4>,4|H<1>,6|C<3>}	B[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH){3|C<4>,5|C<3>}	C[5](C[5]C[6a]B[5])(C[6a]C[6a]2)(N[5]C[5]C){4|H<1>,5|C<3>}	105.8950	0.000	1	105.8950	0.000	1	105.8950	0.000	1	106.3480	0.155	3	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:3:4:	3:3:3:	C[5]-3:C[6a]-3:B[5]-3:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]2)	B[5](C[5]C[6a]C[5])2(C[5]C[5]2Mn)	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(B[5]C[5]2){1|Mn<8>,2|C<4>,2|H<1>,6|C<3>}	B[5](C[5]C[6a]C[5])2(C[5]C[5]2Mn){2|C<4>,2|H<1>,6|C<3>}	C[5](C[5]C[6a]B[5])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	106.5745	0.043	2	106.5745	0.002	2	106.5745	0.002	2	106.3480	0.155	3	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:3:	3:4:3:	3:3:4:	B[5]-3:C[5]-3:P-3:	C[6a]-3:C[5]-4:C[5]-3:	N[5]-3:C[5]-3:C-4:	C[5](B[5]C[6a]C[5])(C[5]N[5]C)(PC[6a]2)	B[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]P)	C[5](N[5]C[6a]C[5])(C[5]B[5]P)(CC3)	C[5](B[5]C[6a]C[5])(C[5]N[5]C)(PC[6a]2){2|H<1>,3|C<3>}	B[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]P){3|C<3>,3|C<4>}	C[5](N[5]C[6a]C[5])(C[5]B[5]P)(CC3){2|H<1>,3|C<3>}	106.1830	0.000	1	106.1830	0.000	1	106.1830	0.000	1	106.1830	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:4:	3:3:1:	3:3:3:	C[5]-3:B[5]-3:Si-4:	C[5]-3:C[5]-3:Cl-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5](C[5]C[6a]C[5])(B[5]C[5]Cl)(SiC3)	B[5](C[5]C[5]Si)2(Cl)	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]Si)	C[5](C[5]C[6a]C[5])(B[5]C[5]Cl)(SiC3){1|Si<4>,3|C<3>}	B[5](C[5]C[5]Si)2(Cl){2|C<3>}	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]Si){1|Cl<1>,1|Si<4>,2|H<1>,4|C<3>}	102.3470	0.068	2	102.3470	0.005	2	102.3470	0.005	2	102.3470	0.005	2	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:4:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:B-3:	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(SiC3)	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2	C[5](C[5]C[6a]C[5])(C[5]B[5]Si)(BC[6a]2)	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(SiC3){1|Si<4>,3|C<3>}	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2{1|B<3>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5])(C[5]B[5]Si)(BC[6a]2){1|Si<4>,3|C<3>}	105.0370	0.000	1	105.0370	0.000	1	105.0370	0.000	1	103.6448	4.693	5	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:4:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3)	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]Si)	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3){1|Si<4>,5|C<3>}	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2{2|C<4>,4|C<3>}	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]Si){1|Si<4>,2|H<1>,5|C<3>}	104.7035	0.121	2	104.7035	0.015	2	104.7035	0.015	2	103.6448	4.693	5	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:4:	3:3:3:	3:3:3:	B[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3)	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2	C[5](C[6a]C[6a]2)(C[5]B[5]Si)(C[5]C[5]B)	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3){1|Si<4>,1|B<3>,4|C<3>}	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2{1|B<3>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]B[5]Si)(C[5]C[5]B){1|Si<4>,2|F<1>,3|C<3>}	103.9420	0.000	1	103.9420	0.000	1	103.9420	0.000	1	103.6448	4.693	5	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:4:	3:3:3:	3:3:3:	C[5]-3:B[5]-3:Si-4:	C[5]-3:C[5]-3:N-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5](C[5]C[6a]C[5])(B[5]C[5]N)(SiC3)	B[5](C[5]C[5]Si)2(NC[6a]2)	C[5](C[6a]C[6a]2)(C[5]B[5]Si)(C[5]C[5]B)	C[5](C[5]C[6a]C[5])(B[5]C[5]N)(SiC3){1|Si<4>,1|B<4>,2|C<3>}	B[5](C[5]C[5]Si)2(NC[6a]2){1|B<4>,1|C<3>}	C[5](C[6a]C[6a]2)(C[5]B[5]Si)(C[5]C[5]B){1|Si<4>,1|N<3>,2|C<3>,2|F<1>}	99.8382	0.000	1	99.8382	0.000	1	99.8382	0.000	1	103.6448	4.693	5	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	3:3:4:	4:3:3:	4:3:4:	B[5]-3:C[5]-3:C-4:	C[5,5,6]-4:C[6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5](B[5]C[5,5,6]C[6a])(C[5]C[5,5,6]C)(CCHH)	B[5](C[5,5,6]C[5,5,6]2C)(C[6a]C[6a]2)(C[5]C[5]C)	C[5](C[5,5,6]C[5,5,6]2C)(C[5]B[5]C)(CCHH)	C[5](B[5]C[5,5,6]C[6a])(C[5]C[5,5,6]C)(CCHH){2|C<3>,4|C<4>}	B[5](C[5,5,6]C[5,5,6]2C)(C[6a]C[6a]2)(C[5]C[5]C){1|B<3>,2|H<1>,3|C<3>,4|C<4>}	C[5](C[5,5,6]C[5,5,6]2C)(C[5]B[5]C)(CCHH){1|B<3>,2|C<3>,3|C<4>}	108.2680	0.000	1	108.2680	0.000	1	108.2680	0.000	1	108.2680	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	818	5:SP2_SP2_SP2	C[5]	B[5]	C[5]	4:3:3:	3:3:3:	3:4:3:	Si-4:B[5]-3:C[5]-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:B-4:C[5]-3:	C[5](SiC[6a]CC)(B[5]C[5]N)(C[5]C[5]B)	B[5](C[5]C[5]Si)2(NC[6a]2)	C[5](C[5]C[6a]C[5])(BC[6a]N[6]C)(C[5]B[5]Si)	C[5](SiC[6a]CC)(B[5]C[5]N)(C[5]C[5]B){1|Si<4>,1|C<3>}	B[5](C[5]C[5]Si)2(NC[6a]2){1|B<4>,1|C<3>}	C[5](C[5]C[6a]C[5])(BC[6a]N[6]C)(C[5]B[5]Si){1|Si<4>,1|N<3>,2|C<3>}	104.5150	0.000	1	104.5150	0.000	1	104.5150	0.000	1	104.5150	0.000	1	106.1919	4.119	37	106.2742	4.032	39
818	2	880	0:SP2_SP2_SP3	C[5]	B[5]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5]-3:B[5]-3:Si-4:	C[5]-3:C[5]-3:Cl-1:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[6a]C[5])(B[5]C[5]Cl)(SiC3)	B[5](C[5]C[5]Si)2(Cl)	Si(C[5]B[5]C[5])(CH3)3	C[5](C[5]C[6a]C[5])(B[5]C[5]Cl)(SiC3){1|Si<4>,3|C<3>}	B[5](C[5]C[5]Si)2(Cl){2|C<3>}	Si(C[5]B[5]C[5])(CH3)3	129.9610	1.479	2	129.9610	2.188	2	129.9610	2.188	2	129.9610	2.188	2	128.0014	11.850	8	128.0014	11.850	8
818	2	880	0:SP2_SP2_SP3	C[5]	B[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	B[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(SiC3)	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2	Si(C[5]B[5]C[5])(CH3)3	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(SiC3){1|Si<4>,3|C<3>}	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2{1|B<3>,2|H<1>,3|C<3>}	Si(C[5]B[5]C[5])(CH3)3	125.6990	0.000	1	125.6990	0.000	1	127.0977	1.597	4	128.3880	9.521	5	128.0014	11.850	8	128.0014	11.850	8
818	2	880	0:SP2_SP2_SP3	C[5]	B[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	B[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3)	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2	Si(C[5]B[5]C[5])(CH3)3	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3){1|Si<4>,1|B<3>,4|C<3>}	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2{1|B<3>,2|H<1>,3|C<3>}	Si(C[5]B[5]C[5])(CH3)3	128.6700	0.000	1	127.5640	1.090	3	127.0977	1.597	4	128.3880	9.521	5	128.0014	11.850	8	128.0014	11.850	8
818	2	880	0:SP2_SP2_SP3	C[5]	B[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	B[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3)	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2	Si(C[5]B[5]C[5])(CH3)3	C[5](B[5]C[6a]C[5])(C[5]C[6a]C[5])(SiC3){1|Si<4>,5|C<3>}	B[5](C[6a]C[6a]2)(C[5]C[5]Si)2{2|C<4>,4|C<3>}	Si(C[5]B[5]C[5])(CH3)3	127.0110	0.588	2	127.5640	1.090	3	127.0977	1.597	4	128.3880	9.521	5	128.0014	11.850	8	128.0014	11.850	8
818	2	880	0:SP2_SP2_SP3	C[5]	B[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5]-3:B[5]-3:Si-4:	C[5]-3:C[5]-3:N-3:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]C[6a]C[5])(B[5]C[5]N)(SiC3)	B[5](C[5]C[5]Si)2(NC[6a]2)	Si(C[5]B[5]C[5])(CH3)3	C[5](C[5]C[6a]C[5])(B[5]C[5]N)(SiC3){1|Si<4>,1|B<4>,2|C<3>}	B[5](C[5]C[5]Si)2(NC[6a]2){1|B<4>,1|C<3>}	Si(C[5]B[5]C[5])(CH3)3	133.5490	0.000	1	133.5490	0.000	1	133.5490	0.000	1	128.3880	9.521	5	128.0014	11.850	8	128.0014	11.850	8
818	2	880	0:SP2_SP2_SP3	C[5]	B[5]	Si	4:3:3:	3:3:3:	3:3:4:4:	Si-4:B[5]-3:C[5]-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:C[6a]-3:C-4:C-4:	C[5](SiC[6a]CC)(B[5]C[5]N)(C[5]C[5]B)	B[5](C[5]C[5]Si)2(NC[6a]2)	Si(C[5]B[5]C[5])(C[6a]C[6a]2)(CH3)2	C[5](SiC[6a]CC)(B[5]C[5]N)(C[5]C[5]B){1|Si<4>,1|C<3>}	B[5](C[5]C[5]Si)2(NC[6a]2){1|B<4>,1|C<3>}	Si(C[5]B[5]C[5])(C[6a]C[6a]2)(CH3)2	122.1490	0.000	1	122.1490	0.000	1	122.1490	0.000	1	122.1490	0.000	1	128.0014	11.850	8	128.0014	11.850	8
818	2	930	0:SP2_SP2_SP2	C[5]	B[5]	C	4:3:3:	2:3:2:	3:1:1:	C[5,6]-4:B[5]-3:C-3:	O[5]-2:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6,6]C[6]H)(B[5]O[5]O)(CHH)	B[5](O[5]C[5,6,6])(C[5]C[5,6]C)(OH)	C(C[5]C[5,6]B[5])(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(B[5]O[5]O)(CHH){2|H<1>,3|C<4>}	B[5](O[5]C[5,6,6])(C[5]C[5,6]C)(OH){1|H<1>,3|C<4>}	C(C[5]C[5,6]B[5])(H)2	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1
818	2	945	0:SP2_SP2_SP3	C[5]	B[5]	P	3:3:3:	3:4:3:	3:3:3:	B[5]-3:C[5]-3:P-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](B[5]C[6a]C[5])(C[5]N[5]C)(PC[6a]2)	B[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]P)	P(C[5]B[5]C[5])(C[6a]C[6a]2)2	C[5](B[5]C[6a]C[5])(C[5]N[5]C)(PC[6a]2){2|H<1>,3|C<3>}	B[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]P){3|C<3>,3|C<4>}	P(C[5]B[5]C[5])(C[6a]C[6a]2)2	130.7490	0.000	1	130.7490	0.000	1	130.7490	0.000	1	130.7490	0.000	1	130.7490	0.000	1	130.7490	0.000	1
818	2	951	0:SP2_SP-NON_SP2	C[5]	B[5]	H	3:3:1:	3:4:3:	3:	B[5]-3:C[5]-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(H)	B[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H)	H(C[5]B[5]C[5])	C[5](B[5]C[6a]C[5])(C[5]C[6a]N[5])(H){1|H<1>,6|C<3>}	B[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]H){2|C<4>,4|C<3>}	H(C[5]B[5]C[5])	126.1570	0.000	1	126.1570	0.000	1	126.1570	0.000	1	126.1570	0.000	1	126.1570	0.000	1	126.1570	0.000	1
818	2	983	0:SP2_SP1_SP2	C[5]	B[5]	C	3:3:2:	4:3:3:	3:1:	B[5]-3:C[5]-3:C-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:O-1:	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(CO)	B[5](C[5]C[5]Si2)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]B[5]C[5])(O)	C[5](B[5]C[6a]C[5])(C[5]C[5]B)(CO){2|Si<4>,3|C<3>}	B[5](C[5]C[5]Si2)(C[6a]C[6a]2)(C[5]C[5]C){1|B<3>,2|H<1>,3|C<3>}	C(C[5]B[5]C[5])(O)	120.6460	0.000	1	120.6460	0.000	1	120.6460	0.000	1	120.6460	0.000	1	120.6460	0.000	1	120.6460	0.000	1
818	2	997	0:SP2_SP2_SP3	C[5]	B[5]	Se[5]	3:3:2:	3:2:2:	3:3:	B[5]-3:C[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5])	B[5](C[5]Se[5]C[5])(O[5]C[5])2	Se[5](C[5]B[5]C[5])(C[5]C[5]Si)	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5]){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	B[5](C[5]Se[5]C[5])(O[5]C[5])2{1|H<1>,2|C<3>,3|C<4>}	Se[5](C[5]B[5]C[5])(C[5]C[5]Si){2|H<1>,2|O<2>}	124.2170	0.000	1	123.6185	0.716	2	123.6185	0.716	2	121.0220	6.314	6	121.0220	6.314	6	121.0220	6.314	6
818	2	997	0:SP2_SP2_SP3	C[5]	B[5]	Se[5]	3:3:2:	3:2:2:	3:3:	B[5]-3:C[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5])	B[5](C[5]Se[5]C[5])(O[5]C[5])2	Se[5](C[5]B[5]C[5])(C[5]C[5]Si)	C[5](B[5]O[5]2)(C[5]C[5]H)(Se[5]C[5]){1|Si<4>,1|H<1>,2|C<4>}	B[5](C[5]Se[5]C[5])(O[5]C[5])2{1|H<1>,2|C<3>,4|C<4>}	Se[5](C[5]B[5]C[5])(C[5]C[5]Si){2|H<1>,2|O<2>}	123.0200	0.000	1	123.6185	0.716	2	123.6185	0.716	2	121.0220	6.314	6	121.0220	6.314	6	121.0220	6.314	6
818	2	997	0:SP2_SP2_SP3	C[5]	B[5]	Se[5]	3:3:2:	3:2:2:	3:3:	C[5,6]-3:B[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:	C[5](C[5,6]C[5,6]C[6])(B[5]O[5]2)(Se[5]C[5])	B[5](C[5]C[5,6]Se[5])(O[5]C[5])2	Se[5](C[5]C[5,6]B[5])2	C[5](C[5,6]C[5,6]C[6])(B[5]O[5]2)(Se[5]C[5]){1|B<3>,2|H<1>,4|C<4>}	B[5](C[5]C[5,6]Se[5])(O[5]C[5])2{2|C<3>,5|C<4>}	Se[5](C[5]C[5,6]B[5])2{2|C<4>,4|O<2>}	118.1730	0.870	2	118.1730	0.756	2	118.1730	0.756	2	121.0220	6.314	6	121.0220	6.314	6	121.0220	6.314	6
818	2	997	0:SP2_SP2_SP3	C[5]	B[5]	Se[5]	3:3:2:	3:2:2:	3:3:	C[5]-3:B[5]-3:Se[5]-2:	C[5]-3:O[5]-2:O[5]-2:	C[5]-3:C[5]-3:	C[5](C[5]B[5]C[5])(B[5]O[5]2)(Se[5]C[5])	B[5](C[5]Se[5]C[5])(O[5]C[5])2	Se[5](C[5]B[5]C[5])2	C[5](C[5]B[5]C[5])(B[5]O[5]2)(Se[5]C[5]){2|B<3>,2|C<4>,2|O<2>}	B[5](C[5]Se[5]C[5])(O[5]C[5])2{1|B<3>,2|C<3>,4|C<4>}	Se[5](C[5]B[5]C[5])2{2|B<3>,4|O<2>}	121.2745	0.500	2	121.2745	0.250	2	121.2745	0.250	2	121.0220	6.314	6	121.0220	6.314	6	121.0220	6.314	6
818	3	542	0:SP2_SP2_SP2	C[5]	B[5a]	N[5]	3:3:3:	2:2:3:	3:3:4:	B[5a]-3:N[5]-3:N[5]-3:	O[5a]-2:O[5a]-2:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](B[5a]O[5a]2)(N[5]C[5]C)2	B[5a](O[5a]C[5a,6a])2(C[5]N[5]2)	N[5](C[5]B[5a]N[5])(C[5]C[5]C)(CCCH)	C[5](B[5a]O[5a]2)(N[5]C[5]C)2{2|C<3>,2|C<4>}	B[5a](O[5a]C[5a,6a])2(C[5]N[5]2){2|C<4>,4|C<3>}	N[5](C[5]B[5a]N[5])(C[5]C[5]C)(CCCH){2|C<4>,2|O<2>}	126.5595	0.537	2	126.5595	0.288	2	126.3130	0.395	6	126.3130	0.395	6	126.3130	0.395	6	126.3130	0.395	6
818	3	542	0:SP2_SP2_SP2	C[5]	B[5a]	N[5]	3:3:3:	2:2:3:	3:3:4:	B[5a]-3:N[5]-3:N[5]-3:	O[5a]-2:O[5a]-2:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](B[5a]O[5a]2)(N[5]C[5]C)2	B[5a](O[5a]C[5a,6a])2(C[5]N[5]2)	N[5](C[5]B[5a]N[5])(C[5]C[5]H)(CC3)	C[5](B[5a]O[5a]2)(N[5]C[5]C)2{2|C<3>,2|H<1>}	B[5a](O[5a]C[5a,6a])2(C[5]N[5]2){2|C<4>,4|C<3>}	N[5](C[5]B[5a]N[5])(C[5]C[5]H)(CC3){1|C<4>,1|H<1>,2|O<2>}	125.7690	0.808	2	125.7690	0.652	2	126.3130	0.395	6	126.3130	0.395	6	126.3130	0.395	6	126.3130	0.395	6
818	3	542	0:SP2_SP2_SP2	C[5]	B[5a]	N[5]	3:3:3:	2:2:3:	3:3:4:	B[5a]-3:N[5]-3:N[5]-3:	O[5a]-2:O[5a]-2:C[5]-3:	C[5]-3:C[5]-3:C-4:	C[5](B[5a]O[5a]2)(N[5]C[5]C)2	B[5a](O[5a]C[5a,6a])2(C[5]N[5]2)	N[5](C[5]B[5a]N[5])(C[5]C[5]H)(CCCH)	C[5](B[5a]O[5a]2)(N[5]C[5]C)2{2|C<3>,2|H<1>}	B[5a](O[5a]C[5a,6a])2(C[5]N[5]2){2|C<4>,4|C<3>}	N[5](C[5]B[5a]N[5])(C[5]C[5]H)(CCCH){1|C<4>,1|H<1>,2|O<2>}	126.6105	0.381	2	126.6105	0.145	2	126.3130	0.395	6	126.3130	0.395	6	126.3130	0.395	6	126.3130	0.395	6
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:1:1:1:1:1:	4:3:4:	N[5]-3:N[5]-3:P-6:	C[5]-3:F-1:F-1:F-1:F-1:F-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PF5)	P(C[5]N[5]2)(F)5	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PF5){4|H<1>}	P(C[5]N[5]2)(F)5	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3){1|C<4>,2|H<1>}	124.5505	0.217	2	124.5505	0.047	2	124.5505	0.047	2	124.7215	0.055	4	125.0099	0.767	15	125.0099	0.767	15
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:1:1:1:1:1:	4:3:4:	N[5]-3:N[5]-3:P-6:	C[5]-3:F-1:F-1:F-1:F-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PF4H)	P(C[5]N[5]2)(F)4(H)	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PF4H){4|H<1>}	P(C[5]N[5]2)(F)4(H)	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3){1|C<4>,2|H<1>}	124.8925	0.006	2	124.8925	0.000	2	124.8925	0.000	2	124.7215	0.055	4	125.0099	0.767	15	125.0099	0.767	15
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:3:1:1:1:1:	3:3:4:	N[5]-3:N[5]-3:P-6:	C[6a]-3:C[5]-3:F-1:F-1:F-1:F-1:	C[5]-3:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PC[6a]F4)	P(C[6a]C[6a]2)(C[5]N[5]2)(F)4	N[5](C[5]C[5]H)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PC[6a]F4){2|H<1>}	P(C[6a]C[6a]2)(C[5]N[5]2)(F)4	N[5](C[5]C[5]H)(C[5]N[5]P)(CH3){1|C<4>,1|H<1>}	127.0550	0.180	2	127.0550	0.032	2	127.0550	0.032	2	127.0550	0.032	2	125.0099	0.767	15	125.0099	0.767	15
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:3:1:1:1:1:	4:3:4:	N[5]-3:N[5]-3:P-6:	C[6a]-3:C[5]-3:F-1:F-1:F-1:F-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PC[6a]F4)	P(C[6a]C[6a]2)(C[5]N[5]2)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PC[6a]F4){4|H<1>}	P(C[6a]C[6a]2)(C[5]N[5]2)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3){1|C<4>,2|H<1>}	124.9360	0.151	2	124.9360	0.023	2	124.9360	0.023	2	124.9360	0.023	2	125.0099	0.767	15	125.0099	0.767	15
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:4:1:1:1:1:	4:3:4:	N[5]-3:N[5]-3:P-6:	C[5]-3:C-4:F-1:F-1:F-1:F-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PCF4)	P(C[5]N[5]2)(CCFF)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PCF4){4|H<1>}	P(C[5]N[5]2)(CCFF)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3){1|C<4>,2|H<1>}	124.5315	0.442	4	124.5315	0.196	4	124.6116	0.116	7	124.6116	0.116	7	125.0099	0.767	15	125.0099	0.767	15
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:4:1:1:1:1:	4:3:4:	N[5]-3:N[5]-3:P-6:	C[5]-3:C-4:F-1:F-1:F-1:F-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PCF4)	P(C[5]N[5]2)(CF3)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PCF4){4|H<1>}	P(C[5]N[5]2)(CF3)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3){1|C<4>,2|H<1>}	124.5560	0.000	1	124.5560	0.000	1	124.6116	0.116	7	124.6116	0.116	7	125.0099	0.767	15	125.0099	0.767	15
818	10	542	0:SP2_SP2_SPD6	C[5]	P	N[5]	3:3:6:	3:4:1:1:1:1:	4:3:4:	N[5]-3:N[5]-3:P-6:	C[5]-3:C-4:F-1:F-1:F-1:F-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(PCF4)	P(C[5]N[5]2)(CH3)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3)	C[5](N[5]C[5]C)2(PCF4){4|H<1>}	P(C[5]N[5]2)(CH3)(F)4	N[5](C[5]C[5]HH)(C[5]N[5]P)(CH3){1|C<4>,2|H<1>}	124.7995	0.088	2	124.7995	0.008	2	124.6116	0.116	7	124.6116	0.116	7	125.0099	0.767	15	125.0099	0.767	15
818	14	542	0:SP2_SP2_SP3	C[5,6,6]	P[3x6]	N[5]	3:3:3:	3:3:3:	3:3:4:	P[3x6]-3:C[5,6,6]-3:N[5]-3:	C[5,6,6]-3:C[5,6,6]-3:C[6,6]-3:	C[5,6,6]-3:C[5]-3:C-4:	C[5,6,6](P[3x6]C[5,6,6]C[6,6])(C[5,6,6]P[3x6]S[5])(N[5]C[5]C)	P[3x6](C[5,6,6]C[5,6,6]N[5])(C[5,6,6]C[5,6,6]S[5])(C[6,6]C[6,6]C)	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH)	C[5,6,6](P[3x6]C[5,6,6]C[6,6])(C[5,6,6]P[3x6]S[5])(N[5]C[5]C){1|S<1>,1|S<2>,3|C<3>}	P[3x6](C[5,6,6]C[5,6,6]N[5])(C[5,6,6]C[5,6,6]S[5])(C[6,6]C[6,6]C){1|C<4>,1|N<3>,1|P<3>,1|S<2>,3|C<3>}	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH){1|P<3>,2|C<3>}	124.7830	0.765	2	124.7830	0.585	2	124.7830	0.585	2	124.7830	0.585	2	124.0278	1.387	6	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6,6]	P[3x6]	N[5]	3:3:3:	4:3:3:	3:3:4:	C[5,6,6]-3:P[3x6]-3:N[5]-3:	C[5,6,6]-4:C[5,6,6]-3:C[5,6,6]-3:	C[5,6,6]-3:C[5]-3:C-4:	C[5,6,6](C[5,6,6]P[3x6]S[5])(P[3x6]C[5,6,6]2)(N[5]C[5]C)	P[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[5,6,6]C[5,6,6]N[5])(C[5,6,6]C[5,6,6]S[5])	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH)	C[5,6,6](C[5,6,6]P[3x6]S[5])(P[3x6]C[5,6,6]2)(N[5]C[5]C){1|C<4>,1|H<1>,1|S<1>,1|S<2>,2|C<3>}	P[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[5,6,6]C[5,6,6]N[5])(C[5,6,6]C[5,6,6]S[5]){1|C<4>,1|H<1>,1|O<1>,1|P<3>,1|S<2>,2|N<3>,3|C<3>}	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH){1|C<3>,1|C<4>,1|P<3>}	123.6502	1.244	4	123.6502	1.547	4	123.6502	1.547	4	123.6502	1.547	4	124.0278	1.387	6	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:1:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:Cl-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]Cl)(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(Cl)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]Cl)(N[5]C[5]C){1|Cl<1>,1|C<3>,1|S<1>,1|S<2>}	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(Cl){1|C<4>,1|N<3>,1|P<3>,1|S<2>,2|C<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|Cl<1>,1|C<3>,1|P<3>}	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:2:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:S-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]S)(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])2(SC[6a])	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)(CCHH)	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]S)(N[5]C[5]C){1|C<3>,1|C<4>,1|N<3>,1|S<1>,1|S<2>}	P[6](C[5,6]C[5,6]N[5])2(SC[6a]){1|P<3>,2|C<3>,2|C<4>,2|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)(CCHH){1|C<3>,1|C<4>,1|P<3>,1|S<2>}	121.2647	0.426	4	121.2647	0.181	4	121.2647	0.181	4	121.3237	0.143	7	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:2:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:Se-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]Se)(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])2(SeC[6a])	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)(CCHH)	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]Se)(N[5]C[5]C){1|Se<2>,1|C<3>,1|C<4>,1|N<3>,1|S<1>}	P[6](C[5,6]C[5,6]N[5])2(SeC[6a]){1|P<3>,2|C<3>,2|C<4>,2|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)(CCHH){1|Se<2>,1|C<3>,1|C<4>,1|P<3>}	121.4023	0.375	3	121.4023	0.140	3	121.4023	0.140	3	121.3237	0.143	7	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:3:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:N-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]N)(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])2(NCC)	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH)	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]N)(N[5]C[5]C){1|Se<1>,1|C<3>,1|C<4>,2|N<3>}	P[6](C[5,6]C[5,6]N[5])2(NCC){1|P<3>,2|C<3>,2|C<4>,2|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH){1|C<3>,1|C<4>,1|N<3>,1|P<3>}	120.4008	0.151	4	120.4008	0.023	4	120.6149	1.147	8	120.0990	1.795	12	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:3:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:N-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]N)(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(NSi2)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]N)(N[5]C[5]C){1|C<3>,1|P<3>,1|S<1>,1|S<2>}	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(NSi2){1|C<4>,1|N<3>,1|P<3>,1|S<2>,2|C<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,1|N<3>,1|P<3>}	120.8290	1.591	4	120.8290	2.532	4	120.6149	1.147	8	120.0990	1.795	12	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:3:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:P-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]P)(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(PC[6a]2)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]P)(N[5]C[5]C){1|C<3>,1|N<3>,1|S<1>,1|S<2>}	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(PC[6a]2){1|C<4>,1|N<3>,1|P<3>,1|S<2>,2|C<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,2|P<3>}	118.5410	1.962	2	118.5410	3.848	2	118.5410	3.848	2	120.0990	1.795	12	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5,6]	P[6]	N[5]	3:3:3:	3:3:3:	3:3:4:	C[5,6]-3:P[6]-3:N[5]-3:	C[5,6]-3:C[5,6]-3:P[6]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]P[6])(N[5]C[5]C)	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(P[6]C[5,6]2)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6]P[6])(N[5]C[5]C){1|N<3>,1|S<1>,1|S<2>,3|C<3>}	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])(P[6]C[5,6]2){1|C<4>,1|P<3>,2|N<3>,2|S<2>,4|C<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,2|P<3>}	119.5935	0.607	2	119.5935	0.369	2	119.5935	0.369	2	120.0990	1.795	12	120.4344	1.701	20	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5]	P[6]	N[5]	3:3:3:	3:2:2:	3:3:3:	N[5]-3:N[5]-3:P[6]-3:	C[5]-3:N[6]-2:N[6]-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5](N[5]C[6a]C[5])2(P[6]N[6]2)	P[6](C[5]N[5]2)(N[6]P[6])2	N[5](C[5]N[5]P[6])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]C[6a]C[5])2(P[6]N[6]2){2|H<1>,2|P<4>,4|C<3>}	P[6](C[5]N[5]2)(N[6]P[6])2{4|Cl<1>,1|N<2>,4|C<3>}	N[5](C[5]N[5]P[6])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,2|C<4>,2|N<2>,3|C<3>}	126.2230	8.176	2	126.2230	66.840	2	126.2230	66.840	2	126.2230	66.840	2	126.4537	37.965	4	121.9557	10.556	30
818	14	542	0:SP2_SP2_SP3	C[5]	P[6]	N[5]	3:3:3:	3:4:3:	3:3:3:	N[5]-3:N[5]-3:P[6]-3:	P[6]-3:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5](N[5]C[6a]C[5])2(P[6]C[6]P[6])	P[6](P[6]C[6a]C[6])(C[6]C[6]HH)(C[5]N[5]2)	N[5](C[5]N[5]P[6])(C[6a]C[6a]2)(C[5]C[5]H)	C[5](N[5]C[6a]C[5])2(P[6]C[6]P[6]){1|C<4>,4|H<1>,6|C<3>}	P[6](P[6]C[6a]C[6])(C[6]C[6]HH)(C[5]N[5]2){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5]N[5]P[6])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,1|P<3>,3|C<3>,3|C<4>}	126.6845	6.844	2	126.6845	46.842	2	126.6845	46.842	2	126.6845	46.842	2	126.4537	37.965	4	121.9557	10.556	30