956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	2:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	N[6a]-2:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(NC[6a]S){5|C<3>}	S(NC[6a]2)(CH3)(O)2	118.5920	0.000	1	118.5920	0.000	1	118.5920	0.000	1	118.5920	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:2:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(NC[6a]S){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]2)(O)2	117.6380	0.000	1	117.6380	0.000	1	117.6380	0.000	1	117.6380	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:2:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:N[6a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]C[6a])(N[6a]C[6a])(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[5a,6a]C[6a])(N[6a]C[6a])(NC[6a]S){1|H<1>,4|C<3>}	S(NC[6a]2)(CH3)(O)2	118.5840	0.000	1	118.5840	0.000	1	118.5840	0.000	1	118.5840	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[5]S)	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[5]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	119.5225	0.966	4	119.5225	0.933	4	119.5225	0.933	4	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[5a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[5a]S)	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[5a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	122.0230	0.000	1	122.0230	0.000	1	122.0230	0.000	1	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[6]S)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[6]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	118.9740	0.000	1	118.9740	0.000	1	118.9740	0.000	1	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(NC[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(NC[6a]2)(O)2	116.8470	0.000	1	116.8470	0.000	1	116.8470	0.000	1	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[6a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]2)(O)2	122.6380	0.000	1	122.6380	0.000	1	122.0823	1.556	4	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	N(C[6a]C[6a]2)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]2)(O)2	121.0565	0.128	2	121.0565	0.016	2	122.0823	1.556	4	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[6a]S)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[6a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]2)(O)2	123.5780	0.000	1	123.5780	0.000	1	122.0823	1.556	4	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:3:1:1:	C[6a]-3:N[6]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(N[6]C[6]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NN[6]S)	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	N(C[6a]C[6a]2)(N[6]C[6]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NN[6]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	123.2130	0.000	1	123.2130	0.000	1	123.2130	0.000	1	120.6230	4.225	12	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S){1|C<3>,2|H<1>}	S(NC[5a]C[6a])(CH3)(O)2	120.0260	0.352	2	120.0260	0.124	2	120.2650	0.233	3	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S){1|C<3>,2|H<1>}	S(NC[5a]C[6a])(CH3)(O)2	120.7430	0.000	1	120.7430	0.000	1	120.2650	0.233	3	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)2(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CC[6a]O)(SCOO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	116.0930	0.000	1	116.0930	0.000	1	116.0930	0.000	1	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6]S)	S(NC[6a]C[6])(CF3)(O)2	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6]S){1|C<3>,2|H<1>}	S(NC[6a]C[6])(CF3)(O)2	121.4380	0.000	1	121.4380	0.000	1	121.4380	0.000	1	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NC[6a]S){2|H<1>,3|C<3>}	S(NC[6a]2)(CH3)(O)2	116.9770	0.000	1	116.9770	0.000	1	116.9770	0.000	1	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]S){1|C<3>,1|C<4>,1|H<1>}	S(NC[6a]2)(CH3)(O)2	117.8380	0.000	1	117.8380	0.000	1	120.2377	2.614	9	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)2(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S)	S(NC[6a]2)(CF3)(O)2	N(C[6a]C[6a]2)2(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S){1|C<3>,1|H<1>,1|N<3>}	S(NC[6a]2)(CF3)(O)2	119.9025	0.569	2	120.4920	0.582	4	120.2377	2.614	9	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)2(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S)	S(NC[6a]2)(CF3)(O)2	N(C[6a]C[6a]2)2(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S){1|C<3>,2|H<1>}	S(NC[6a]2)(CF3)(O)2	121.0815	0.177	2	120.4920	0.582	4	120.2377	2.614	9	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)2(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a]2)2(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S){1|C<3>,2|H<1>}	S(NC[6a]2)(CH3)(O)2	120.3945	1.196	2	120.3945	1.430	2	120.2377	2.614	9	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]S){1|C<3>,2|H<1>}	S(NC[6a]2)(CH3)(O)2	118.4160	0.000	1	118.4160	0.000	1	120.2377	2.614	9	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S)	S(NC[6a]2)(CH3)(O)2	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[6a]S){1|C<3>,2|H<1>}	S(NC[6a]2)(CH3)(O)2	123.1280	0.000	1	123.1280	0.000	1	120.2377	2.614	9	119.8295	3.438	15	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(NC[6a]S)	S(CC[6a]HH)(NC[6a]2)(O)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(NC[6a]S){1|H<1>,3|C<3>}	S(CC[6a]HH)(NC[6a]2)(O)2	118.1960	0.000	1	118.1960	0.000	1	118.1960	0.000	1	120.2725	8.624	2	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	4:3:1:1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[6a]S)	S(CC[6a]HH)(NC[6a]2)(O)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[6a]S){1|C<3>,2|H<1>}	S(CC[6a]HH)(NC[6a]2)(O)2	122.3490	0.000	1	122.3490	0.000	1	122.3490	0.000	1	120.2725	8.624	2	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	127.1778	1.328	43	126.6738	1.719	82	126.6738	1.719	82	126.6738	1.719	82	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.1219	1.096	24	126.6738	1.719	82	126.6738	1.719	82	126.6738	1.719	82	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.3389	0.580	13	126.6738	1.719	82	126.6738	1.719	82	126.6738	1.719	82	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|N<2>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.3000	0.000	1	126.6738	1.719	82	126.6738	1.719	82	126.6738	1.719	82	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|N<2>,2|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.9730	0.000	1	126.6738	1.719	82	126.6738	1.719	82	126.6738	1.719	82	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]N[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]N[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHS){1|Cl<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.4045	0.870	2	124.4045	0.758	2	124.4045	0.758	2	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.4060	0.000	1	121.4060	0.000	1	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS){1|H<1>,1|N<3>,1|O<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	120.1050	0.000	1	120.1050	0.000	1	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.8526	1.070	5	126.6477	0.920	7	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.1355	0.453	2	126.6477	0.920	7	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(NHS){1|C<3>,1|N<2>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.6040	0.000	1	125.7945	0.073	2	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(NHS){1|Cl<1>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.9850	0.000	1	125.7945	0.073	2	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.1553	0.807	3	125.1553	0.652	3	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.0995	0.605	2	124.5323	0.745	3	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHS){1|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.3980	0.000	1	124.5323	0.745	3	125.2175	4.091	17	125.1319	3.744	19	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:1:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:F-1:O-1:O-1:	N(C[6a]C[6a]2)(SFOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(F)(O)2	N(C[6a]C[6a]2)(SFOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(F)(O)2	123.7575	0.974	2	123.7575	0.948	2	123.7575	0.948	2	123.7575	0.948	2	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:2:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-2:O-1:O-1:	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(NC[6a])(O)2	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(NC[6a])(O)2	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	125.1050	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(NHS){1|Co<6>,1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.8430	0.000	1	123.9450	9.289	4	123.9450	9.289	4	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(NHS){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.8205	3.116	2	123.9450	9.289	4	123.9450	9.289	4	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(NHS){1|Ni<6>,1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.2960	0.000	1	123.9450	9.289	4	123.9450	9.289	4	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(NHS){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.5285	0.221	2	119.5285	0.049	2	120.9234	6.004	5	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.5950	0.000	1	121.8533	8.740	3	120.9234	6.004	5	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.2440	0.000	1	121.8533	8.740	3	120.9234	6.004	5	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.7210	0.000	1	121.8533	8.740	3	120.9234	6.004	5	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NHS){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	127.4446	1.356	11	127.4446	1.838	11	126.4926	4.714	16	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.2830	0.000	1	124.3980	5.104	5	126.4926	4.714	16	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(NHS){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.6767	2.507	4	124.3980	5.104	5	126.4926	4.714	16	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[5a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[5a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS){1|H<1>,3|C<3>}	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	123.0955	1.983	2	123.0955	3.934	2	123.0955	3.934	2	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(NHS){1|H<1>,1|N<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.9560	0.000	1	126.9560	0.000	1	123.9923	14.448	10	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHS){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	127.6090	1.027	2	127.6090	1.054	2	123.9923	14.448	10	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.6170	0.000	1	119.6170	0.000	1	123.9923	14.448	10	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Br)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Br)(NHS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.0255	0.907	2	119.0255	0.823	2	123.9923	14.448	10	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.0203	2.614	4	125.0203	6.835	4	123.9923	14.448	10	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[5a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[5a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	127.0790	0.000	1	127.0790	0.000	1	127.0790	0.000	1	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.4070	1.761	3	120.2305	2.192	4	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.7010	0.000	1	120.2305	2.192	4	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(NHS){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.0960	0.000	1	123.0960	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.6040	0.000	1	123.1102	14.119	5	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.3660	0.000	1	123.1102	14.119	5	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.8603	4.690	3	123.1102	14.119	5	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.7415	0.786	2	122.6227	2.638	3	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.3850	0.000	1	122.6227	2.638	3	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(NHS){1|C<3>,2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.1335	0.299	2	119.1335	0.089	2	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.7440	0.000	1	120.7440	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.5790	0.000	1	123.5790	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	127.6340	0.000	1	127.6340	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.2500	0.000	1	124.2500	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.7195	1.972	6	124.7195	3.890	6	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NHS){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.8210	0.000	1	121.9860	1.394	2	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.1510	0.000	1	121.9860	1.394	2	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	125.9670	0.000	1	125.9670	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.6697	1.537	8	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.8728	1.166	5	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3335	4.949	2	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.3033	3.237	47	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.9575	0.902	2	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3320	0.000	1	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.2840	0.000	1	124.3814	10.572	66	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.9277	1.170	3	122.9277	1.368	3	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(NHS){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.2900	0.000	1	126.2900	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]F)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]F)(NHS){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.0140	0.000	1	123.0140	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.9280	1.644	4	124.1403	4.084	7	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.0900	2.302	3	124.1403	4.084	7	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.1295	0.729	2	122.1295	0.531	2	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	123.1700	3.458	3	123.1700	11.956	3	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	128.5470	0.000	1	123.6020	12.888	24	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	128.1915	1.111	2	123.6020	12.888	24	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.9922	3.383	20	123.6020	12.888	24	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.6740	0.000	1	123.6020	12.888	24	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.0540	0.000	1	123.3186	5.835	10	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3480	2.560	9	123.3186	5.835	10	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.7690	0.000	1	123.1677	0.280	3	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.8670	0.136	2	123.1677	0.280	3	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.5264	0.752	5	122.5264	0.565	5	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	125.5430	0.000	1	125.5430	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	128.3250	0.000	1	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.3429	3.244	11	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.5580	5.333	3	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	127.9750	1.694	2	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.3025	0.982	2	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.0958	4.596	5	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.7170	0.836	3	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.7390	3.680	63	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.4409	2.833	8	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.7875	4.180	2	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	128.0873	0.718	3	123.9988	12.951	103	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(NHS){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.6810	4.480	2	123.6810	20.072	2	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]S)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]S)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.4950	0.000	1	121.4950	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.7300	0.000	1	119.7300	0.000	1	123.8236	10.552	261	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(NCH)(O)2	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(NCH)(O)2	127.7160	0.000	1	127.7160	0.000	1	126.6510	1.066	3	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(NCH)(O)2	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|C<4>}	S(NC[6a]H)(NCH)(O)2	125.6550	0.000	1	125.6550	0.000	1	126.6510	1.066	3	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)2(O)2	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)2(O)2	126.5820	0.000	1	126.5820	0.000	1	126.6510	1.066	3	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N[5]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SN[5]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(N[5]C[5]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SN[5]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(N[5]C[5]2)(NC[6a]H)(O)2	123.8510	0.000	1	123.8510	0.000	1	123.8510	0.000	1	123.9578	10.559	303	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NHS){1|N<3>,2|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	127.8090	1.344	2	127.8090	1.805	2	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|F<1>,1|H<1>}	S(NC[6a]H)(CF3)(O)2	123.8340	0.000	1	123.8340	0.000	1	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(NC[6a]H)(CH3)(O)2	122.4790	0.000	1	124.8755	11.486	2	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	127.2720	0.000	1	124.8755	11.486	2	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	123.2510	0.000	1	123.2510	0.000	1	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	122.4090	0.000	1	123.0693	2.685	3	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(NC[6a]H)(CH3)(O)2	123.3995	2.172	2	123.0693	2.685	3	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	130.3100	0.000	1	130.3100	0.000	1	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,1|H<1>,1|N<3>}	S(NC[6a]H)(CH3)(O)2	126.7340	0.000	1	123.8545	16.583	2	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	120.9750	0.000	1	123.8545	16.583	2	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CCHH)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CCHH)(O)2	125.4700	3.117	2	125.6220	4.927	3	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CCHH)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(NC[6a]H)(CCHH)(O)2	125.9260	0.000	1	125.6220	4.927	3	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|C<4>,1|H<1>}	S(NC[6a]H)(CH3)(O)2	123.2990	0.000	1	125.0467	8.154	7	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|C<4>}	S(NC[6a]H)(CH3)(O)2	126.9030	0.000	1	125.0467	8.154	7	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	123.8947	3.941	3	125.0467	8.154	7	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(NC[6a]H)(CH3)(O)2	127.6650	0.000	1	125.0467	8.154	7	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){2|Cl<1>,1|C<3>}	S(NC[6a]H)(CH3)(O)2	125.7760	0.000	1	125.0467	8.154	7	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]N)2(NHS)	S(NC[6a]H)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]N)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CF3)(O)2	123.4790	0.000	1	123.4790	0.000	1	125.0153	7.261	23	125.0153	7.261	23	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	4:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NHS)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NHS){2|C<4>,3|C<3>}	S(CC[5,5,6]HH)(NC[6a]H)(O)2	125.7913	1.560	4	125.7913	2.433	4	125.2783	12.519	7	125.2783	12.519	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	4:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(CC[5,5,6]HH)(NC[6a]H)(O)2	120.2800	0.000	1	120.2800	0.000	1	125.2783	12.519	7	125.2783	12.519	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	4:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(CC[5,5,6]HH)(NC[6a]H)(O)2	122.4250	0.000	1	122.4250	0.000	1	125.2783	12.519	7	125.2783	12.519	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	4:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(CC[5a]HH)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(CC[5a]HH)(NC[6a]H)(O)2	131.0780	0.000	1	131.0780	0.000	1	125.2783	12.519	7	125.2783	12.519	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:2:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.8810	0.000	1	120.8810	0.000	1	120.8810	0.000	1	120.8810	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.6940	0.000	1	117.6940	0.000	1	117.6940	0.000	1	117.6940	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6]C[6]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6]C[6]2)(NC[6a]C)(O)2	118.2160	0.000	1	118.2160	0.000	1	118.2160	0.000	1	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.0960	0.000	1	120.0960	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.4730	0.000	1	115.4730	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.0980	0.000	1	119.0980	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.0183	0.723	3	119.0183	0.523	3	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.0043	0.997	3	119.0043	0.994	3	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.8530	1.037	8	117.8530	1.076	8	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	C[6a](C[6a]C[6a]C)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	C[6a](C[6a]C[6a]C)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.7925	0.011	2	118.7925	0.000	2	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.1320	0.755	2	119.1320	0.570	2	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.9240	0.000	1	116.9240	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.8775	0.936	2	116.8775	0.875	2	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(NCS){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.4690	0.000	1	118.4690	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.3410	0.000	1	118.3410	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CN[5]C)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CN[5]C)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.2540	0.000	1	119.2540	0.000	1	118.3019	1.433	27	118.2988	1.380	28	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	118.1030	3.553	2	118.1030	12.620	2	118.3390	6.465	5	118.3390	6.465	5	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CCN)	C[6a](C[6a]C[6a]H)2(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CCN)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	121.4240	0.000	1	121.4240	0.000	1	118.3390	6.465	5	118.3390	6.465	5	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	117.0325	0.446	2	117.0325	0.199	2	118.3390	6.465	5	118.3390	6.465	5	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	2:2:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	N[6a]-2:N[6a]-2:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]N[6a]2)(SCOO)(CH3)	C[6a](N[6a]C[6a])2(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]N[6a]2)(SCOO)(CH3)	C[6a](N[6a]C[6a])2(NCS){1|C<4>,2|C<3>}	S(NC[6a]C)(CH3)(O)2	121.5370	0.484	4	121.5370	0.234	4	121.5370	0.234	4	121.5370	0.234	4	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	2:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	O[6a]-2:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(NCS){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCS){1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.9310	0.000	1	115.9310	0.000	1	118.1255	9.632	2	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.3200	0.000	1	120.3200	0.000	1	118.1255	9.632	2	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:O[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(NCS){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.2210	0.000	1	116.2210	0.000	1	116.9533	2.506	3	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:O[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(NCS){1|O<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.7700	0.000	1	118.7700	0.000	1	116.9533	2.506	3	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:O[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(NCS){1|C<3>,1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.8690	0.000	1	115.8690	0.000	1	116.9533	2.506	3	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS){1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.6210	0.000	1	118.6210	0.000	1	118.6210	0.000	1	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:O[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(NCS){1|C<4>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.3310	0.000	1	120.3310	0.000	1	120.3310	0.000	1	118.0090	3.963	7	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:B-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(BC[6a]2O)(SC[6a]OO)	C[6a](C[6a]C[6a]F)2(NBS)	S(C[6a]C[6a]2)(NC[6a]B)(O)2	N(C[6a]C[6a]2)(BC[6a]2O)(SC[6a]OO)	C[6a](C[6a]C[6a]F)2(NBS){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(NC[6a]B)(O)2	114.1890	0.000	1	114.1890	0.000	1	114.1890	0.000	1	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a,6a]H)(NCS){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.8900	0.000	1	120.8900	0.000	1	120.8900	0.000	1	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCS){1|H<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	122.1280	0.000	1	122.1280	0.000	1	122.1280	0.000	1	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NCS){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.4490	0.000	1	118.4490	0.000	1	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.2680	0.000	1	117.2680	0.000	1	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.3555	0.083	2	116.3555	0.007	2	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.3070	1.645	3	121.3070	2.706	3	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(NCS){1|C<3>,1|N<2>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.8430	0.000	1	120.8430	0.000	1	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.9620	0.000	1	117.9620	0.000	1	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.0695	0.873	2	119.0695	0.763	2	119.0266	4.392	11	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C[6]-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6]S)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	120.0315	1.935	2	120.0315	3.746	2	120.0315	3.746	2	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NCS){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.5363	1.036	3	118.5363	1.074	3	118.5363	1.074	3	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NCS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.0720	0.000	1	119.0720	0.000	1	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.1100	0.626	2	121.1100	0.392	2	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(NCS){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.7210	0.000	1	119.8980	0.063	2	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(NCS){3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.0750	0.000	1	119.8980	0.063	2	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.5845	2.764	15	118.5845	7.639	15	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.8413	0.133	3	119.8413	0.018	3	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.2963	0.242	3	119.5600	6.571	6	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS){2|C<3>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.8237	0.998	3	119.5600	6.571	6	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.9125	1.767	4	119.9125	3.122	4	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.0330	0.000	1	117.0330	0.000	1	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.0135	1.483	2	121.0135	2.199	2	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.4160	0.000	1	117.0193	4.632	6	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	114.6000	0.000	1	117.0193	4.632	6	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.0250	1.888	4	117.0193	4.632	6	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.3060	0.000	1	117.3060	0.000	1	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.9840	0.000	1	118.9840	0.000	1	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	114.9617	4.172	3	114.9617	17.408	3	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(NCS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.3080	0.000	2	119.3080	0.000	2	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.3245	2.381	2	119.3245	5.668	2	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,1|N<2>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.0200	0.000	1	117.0200	0.000	1	118.7120	6.339	52	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(NSS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.7415	0.381	2	118.7415	0.145	2	118.5888	0.466	6	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Br)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Br)(NSS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.9605	0.817	2	118.9605	0.667	2	118.5888	0.466	6	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NSS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.0645	0.804	2	118.0645	0.646	2	118.5888	0.466	6	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[5a]OO)2	C[6a](C[6a]C[6a]H)2(NSS)	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[5a]OO)2	C[6a](C[6a]C[6a]H)2(NSS){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	118.5350	0.378	2	118.5350	0.143	2	118.5350	0.143	2	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NSS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.2382	1.937	4	117.9069	2.012	8	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NSS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	117.5755	0.806	4	117.9069	2.012	8	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NSS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.6025	2.119	2	117.9425	4.003	4	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NSS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	117.2825	2.403	2	117.9425	4.003	4	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NSS){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	117.4145	1.534	2	117.4145	2.352	2	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(NSS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	117.0945	0.424	2	117.0945	0.179	2	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NSS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	115.9120	0.894	2	115.9120	0.799	2	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(NSS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	118.2970	1.464	2	117.4711	5.675	9	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(NSS)	S(C[6a]C[6a]2)(NC[6a]S)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)2	C[6a](C[6a]C[6a]H)2(NSS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]S)(O)2	117.2351	2.630	7	117.4711	5.675	9	117.5225	3.166	27	118.4614	5.058	106	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCS){1|H<1>,4|C<3>}	S(NC[6a]C)(CH3)(O)2	123.4430	0.000	1	123.4430	0.000	1	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NCS){2|H<1>,3|C<3>}	S(NC[6a]C)(CF3)(O)2	119.7910	0.000	1	119.7910	0.000	1	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CF3)(O)2	121.5670	0.000	1	121.5670	0.000	1	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	119.8930	0.000	1	119.8930	0.000	1	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	119.8773	0.836	4	119.8773	0.699	4	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	119.1943	1.883	3	119.1943	3.547	3	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]H)2(NCS)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CF3)(O)2	119.5120	0.000	1	119.5120	0.000	1	120.1082	2.333	12	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C[4]-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[4]S)	S(NC[6a]C[4])(CH3)(O)2	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[4]S){1|C<3>,2|H<1>}	S(NC[6a]C[4])(CH3)(O)2	119.9360	0.000	1	119.9360	0.000	1	119.9360	0.000	1	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)(CC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CF3)(O)2	115.6880	0.000	1	115.6880	0.000	1	117.9845	2.490	4	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(NCS){1|O<2>,4|C<3>}	S(NC[6a]C)(CH3)(O)2	118.7220	0.000	1	118.7220	0.000	1	117.9845	2.490	4	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	118.7640	0.662	2	118.7640	0.438	2	117.9845	2.490	4	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NSS)	S(NC[6a]S)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NSS){1|C<3>,2|H<1>}	S(NC[6a]S)(CH3)(O)2	119.4350	1.409	2	119.4350	1.984	2	119.0030	0.667	5	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)2	C[6a](C[6a]C[6a]H)2(NSS)	S(NC[6a]S)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)2	C[6a](C[6a]C[6a]H)2(NSS){1|C<3>,2|H<1>}	S(NC[6a]S)(CF3)(O)2	118.7150	0.175	3	118.7150	0.031	3	119.0030	0.667	5	119.4630	2.420	22	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	3:4:5:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:Nb-5:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(NbN4)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NNbS)	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(NbN4)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NNbS){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	115.3325	5.386	2	115.3325	29.009	2	115.3325	29.009	2	115.3325	29.009	2	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	4:3:4:	3:3:3:	3:3:1:1:	C[4]-4:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[4]S)	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[4]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	118.2115	0.936	2	118.2115	0.875	2	118.2115	0.875	2	118.8193	1.040	4	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	4:3:4:	3:3:3:	3:3:1:1:	C[6]-4:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NC[6]S)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NC[6]S){1|Cl<1>,1|C<3>,2|H<1>,2|N<2>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	120.0460	0.000	1	120.0460	0.000	1	119.4270	0.766	2	118.8193	1.040	4	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP2_SP2_SP3	N	C[6a]	S	4:3:4:	3:3:3:	3:3:1:1:	C[6]-4:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6]S)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	118.8080	0.000	1	118.8080	0.000	1	119.4270	0.766	2	118.8193	1.040	4	122.6924	15.308	650	122.6924	15.308	650
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S){1|C<3>,2|H<1>}	S(NC[5a]C[6a])(CH3)(O)2	118.9970	0.000	1	118.9970	0.000	1	118.5743	0.368	3	118.5743	0.368	3	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:3:4:	3:3:3:	3:4:1:1:	C[5a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S)	S(NC[5a]C[6a])(CH3)(O)2	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	C[6a](C[6a]C[6a]H)2(NC[5a]S){1|C<3>,2|H<1>}	S(NC[5a]C[6a])(CH3)(O)2	118.3630	0.684	2	118.3630	0.469	2	118.5743	0.368	3	118.5743	0.368	3	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.7345	0.397	28	125.5719	0.708	35	125.5719	0.708	35	125.5719	0.708	35	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.5500	1.263	3	125.5719	0.708	35	125.5719	0.708	35	125.5719	0.708	35	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	2:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[6a]2)(SC[6a]OO)(H)	C[6a](N[6a]C[6a])2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.9495	1.008	4	125.5719	0.708	35	125.5719	0.708	35	125.5719	0.708	35	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	2:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[6a]-2:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	127.6270	0.000	1	127.6270	0.000	1	127.6270	0.000	1	127.6270	0.000	1	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3392	3.722	5	123.3392	13.854	5	124.4284	7.514	12	124.4284	7.514	12	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.6615	2.743	2	124.6615	7.523	2	124.4284	7.514	12	124.4284	7.514	12	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.9537	1.018	4	125.9537	1.037	4	124.4284	7.514	12	124.4284	7.514	12	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHS){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.3070	0.000	1	123.3070	0.000	1	124.4284	7.514	12	124.4284	7.514	12	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:1:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:F-1:O-1:O-1:	N(C[6a]C[6a]2)(SFOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(F)(O)2	N(C[6a]C[6a]2)(SFOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(F)(O)2	120.7995	0.739	2	120.7995	0.546	2	120.7995	0.546	2	120.8310	0.276	3	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:1:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:O-1:	N(C[6a]C[6a]2)(SO3)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(O)3	N(C[6a]C[6a]2)(SO3)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(O)3	120.8940	0.000	1	120.8940	0.000	1	120.8940	0.000	1	120.8310	0.276	3	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.3745	0.142	2	120.8720	7.441	5	120.8720	7.441	5	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.6030	0.000	1	120.8720	7.441	5	120.8720	7.441	5	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.6330	0.000	1	120.8720	7.441	5	120.8720	7.441	5	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[5a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.3750	0.000	1	120.8720	7.441	5	120.8720	7.441	5	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NHS){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	128.1220	0.000	2	128.1220	0.000	2	125.8423	15.591	3	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(NHS){1|C<4>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.2830	0.000	1	121.2830	0.000	1	125.8423	15.591	3	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(NHS){1|H<1>,1|N<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.6960	0.000	1	126.6960	0.000	1	121.4104	13.091	10	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHS){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.4643	3.075	3	118.5660	6.345	4	121.4104	13.091	10	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.8710	0.000	1	118.5660	6.345	4	121.4104	13.091	10	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	117.7650	0.000	1	117.7650	0.000	1	121.4104	13.091	10	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.2610	0.051	2	123.8448	0.496	4	121.4104	13.091	10	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHS){1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.4285	0.350	2	123.8448	0.496	4	121.4104	13.091	10	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[5a]OO)(H)	C[6a](C[6a]C[6a]F)2(NHS)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[5a]OO)(H)	C[6a](C[6a]C[6a]F)2(NHS){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(NC[6a]H)(O)2	123.0130	0.000	1	123.0130	0.000	1	123.0130	0.000	1	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.2410	0.000	2	121.8350	5.931	3	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.0230	0.000	1	121.8350	5.931	3	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.7280	0.000	1	122.7280	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	125.5970	0.000	1	125.5970	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.8244	2.217	5	120.8244	4.915	5	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.8100	0.710	2	120.8100	0.504	2	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NHS){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	126.6310	0.000	1	126.6310	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.6790	0.000	1	119.6790	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(NHS){2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.4530	0.000	1	120.4530	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.9975	2.208	2	122.9975	4.877	2	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.0871	1.314	9	122.4274	6.838	35	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.2540	0.000	1	122.4274	6.838	35	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.9968	2.811	25	122.4274	6.838	35	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.7780	0.981	3	120.7780	0.962	3	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(NHS){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.3720	0.000	1	125.3720	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(NHS){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.9610	0.000	1	123.9375	7.813	2	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	125.9140	0.000	1	123.9375	7.813	2	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	124.1270	0.000	1	124.1270	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.0390	1.486	7	122.7900	1.659	15	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.4471	0.607	8	122.7900	1.659	15	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	118.9760	0.000	1	118.9760	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	118.4970	0.000	1	119.7064	5.054	8	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.8791	2.370	7	119.7064	5.054	8	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.1417	2.477	3	122.9993	4.171	4	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.5720	0.000	1	122.9993	4.171	4	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	119.3670	0.000	1	119.3670	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.3783	2.730	7	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.1580	0.000	1	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.5150	0.000	1	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	120.7835	4.405	2	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.5916	2.922	5	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.3598	2.426	35	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	122.0560	2.524	7	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	121.4850	0.000	1	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHS){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	124.4677	2.803	4	122.5585	6.409	63	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]N)2(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(H)	C[6a](C[6a]C[6a]N)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	123.8250	0.000	1	123.8250	0.000	1	122.3148	6.065	152	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)2(O)2	N(C[6a]C[6a]2)(SNOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)2(O)2	122.3903	4.872	3	122.3903	23.740	3	122.3903	23.740	3	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:H-1:	N[5a,6a]-3:C[5,6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]N[5a,6a]C[5,6a])(SC[6a]OO)(H)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[5,6a]N[5,6a]C[5])(NHS)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	N(C[6a]N[5a,6a]C[5,6a])(SC[6a]OO)(H)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[5,6a]N[5,6a]C[5])(NHS){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]H)(O)2	119.5760	0.000	1	119.5760	0.000	1	119.5760	0.000	1	122.2720	6.929	175	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	123.0300	0.000	1	123.0300	0.000	1	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS)	S(NC[6a]H)(CCHH)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CCHH)(O)2	125.9660	0.000	1	125.9660	0.000	1	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	124.2380	0.000	1	124.2380	0.000	1	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|C<4>,1|H<1>}	S(NC[6a]H)(CH3)(O)2	121.1800	0.000	1	122.7780	5.514	4	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|H<1>,1|N<3>}	S(NC[6a]H)(CH3)(O)2	126.2700	0.000	1	122.7780	5.514	4	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>}	S(NC[6a]H)(CH3)(O)2	121.8550	0.000	1	122.7780	5.514	4	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:1:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS)	S(NC[6a]H)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(H)	C[6a](C[6a]C[6a]H)2(NHS){1|Cl<1>,1|C<3>,1|H<1>}	S(NC[6a]H)(CH3)(O)2	121.8070	0.000	1	122.7780	5.514	4	123.4780	4.245	7	123.4780	4.245	7	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.7920	0.000	1	116.7920	0.000	1	116.4958	0.047	4	116.4958	0.047	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.4960	0.000	1	116.4960	0.000	1	116.4958	0.047	4	116.4958	0.047	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.4160	0.000	1	116.4160	0.000	1	116.4958	0.047	4	116.4958	0.047	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.2790	0.000	1	116.2790	0.000	1	116.4958	0.047	4	116.4958	0.047	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:O[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C)(O[6a]C[6a])(NCS){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.2040	0.000	1	115.2040	0.000	1	116.2220	2.073	2	117.3808	3.045	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:O[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]C[6a])(O[6a]C[6a])(NCS){1|O<1>,4|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.2400	0.000	1	117.2400	0.000	1	116.2220	2.073	2	117.3808	3.045	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.4590	0.000	1	119.4590	0.000	1	118.5395	1.691	2	117.3808	3.045	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:2:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.6200	0.000	1	117.6200	0.000	1	118.5395	1.691	2	117.3808	3.045	4	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]H)(NCS){5|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.7430	0.000	1	115.7430	0.000	1	115.7430	0.000	1	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.2850	0.000	1	116.2850	0.000	1	115.9742	0.070	4	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.0880	0.000	1	116.0880	0.000	1	115.9742	0.070	4	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NCS){1|B<3>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.7620	0.107	2	115.7620	0.012	2	115.9742	0.070	4	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(NCS){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.2010	0.064	2	116.2010	0.004	2	116.2010	0.004	2	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(NCS){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.3520	0.000	1	118.3520	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.6430	0.000	1	116.6812	4.444	13	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.7677	2.177	12	116.6812	4.444	13	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCS){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.0950	0.000	1	117.0950	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.1350	0.069	2	117.1350	0.005	2	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.1640	0.000	1	117.0768	0.166	4	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.0477	0.494	3	117.0768	0.166	4	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.0940	0.000	1	116.0940	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.9720	0.000	1	120.9720	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.8360	0.000	1	115.8360	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.4320	0.000	1	118.4320	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(NCS)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.9940	0.000	1	116.9940	0.000	1	117.0465	3.080	26	116.8258	2.604	33	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCS){1|H<1>,4|C<3>}	S(NC[6a]C)(CH3)(O)2	119.7373	2.182	4	119.7373	4.760	4	119.4850	3.888	5	118.2606	5.267	9	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]H)2(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	118.4760	0.000	1	118.4760	0.000	1	119.4850	3.888	5	118.2606	5.267	9	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)(CC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CF3)(O)2	115.2365	0.878	2	115.2365	0.770	2	116.7300	3.238	4	118.2606	5.267	9	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	118.3290	0.000	1	118.3290	0.000	1	116.7300	3.238	4	118.2606	5.267	9	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS)	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCS){1|C<3>,2|H<1>}	S(NC[6a]C)(CH3)(O)2	118.1180	0.000	1	118.1180	0.000	1	116.7300	3.238	4	118.2606	5.267	9	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	3:4:4:	3:3:3:	4:3:1:1:	C[6a]-3:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[5]-4:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS)	S(C[5]C[5]2H)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCS){1|C<3>,2|H<1>}	S(C[5]C[5]2H)(NC[6a]C)(O)2	118.0460	0.000	1	118.0460	0.000	1	118.0460	0.000	1	118.0460	0.000	1	121.8193	11.720	288	121.8193	11.720	288
956	643	952	0:SP3_SP2_SP3	N	C[6a]	S	4:3:4:	3:3:3:	3:3:1:1:	C[5,6]-4:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:N-3:	N-3:C[6a]-3:O-1:O-1:	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[5,6]S)	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(NC[5,6]S){1|C<3>,2|C<4>}	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	121.8193	11.720	288	121.8193	11.720	288
956	643	955	0:SP2_SP2_SP3	N	C[6a]	P[5]	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P[5]-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N[5]-3:N[5]-3:N-3:O-1:	N(C[6a]C[6a]2)(P[5]N[5]2O)(H)	C[6a](C[6a]C[6a]H)2(NP[5]H)	P[5](N[5]C[5,6a]H)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(P[5]N[5]2O)(H)	C[6a](C[6a]C[6a]H)2(NP[5]H){1|C<3>,2|H<1>}	P[5](N[5]C[5,6a]H)2(NC[6a]H)(O){2|C<3>}	128.3190	0.000	1	128.3190	0.000	1	128.3190	0.000	1	128.3190	0.000	1	128.3190	0.000	1	128.3190	0.000	1
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	N-3:O-1:O-1:	N(C[6a]N[6a]2)(NOO)(H)	C[6a](N[6a]N[5a,6a])(N[6a]N[6a])(NHN)	N(NC[6a]H)(O)2	N(C[6a]N[6a]2)(NOO)(H)	C[6a](N[6a]N[5a,6a])(N[6a]N[6a])(NHN){2|C<3>}	N(NC[6a]H)(O)2	124.8260	0.000	1	124.8260	0.000	1	121.9440	16.612	2	121.9440	16.612	2	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	N-3:O-1:O-1:	N(C[6a]N[6a]2)(NOO)(H)	C[6a](N[6a]N[6a])2(NHN)	N(NC[6a]H)(O)2	N(C[6a]N[6a]2)(NOO)(H)	C[6a](N[6a]N[6a])2(NHN){1|C<3>}	N(NC[6a]H)(O)2	119.0620	0.000	1	119.0620	0.000	1	121.9440	16.612	2	121.9440	16.612	2	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	C[5]-3:N-3:H-1:	N(C[6a]N[6a]2)(NC[5]H)(H)	C[6a](N[6a]N[6a])2(NHN)	N(C[5]N[5]2)(NC[6a]H)(H)	N(C[6a]N[6a]2)(NC[5]H)(H)	C[6a](N[6a]N[6a])2(NHN){1|C<3>}	N(C[5]N[5]2)(NC[6a]H)(H)	120.3080	0.000	1	120.3080	0.000	1	120.3080	0.000	1	119.6280	0.925	2	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	N-3:C-3:H-1:	N(C[6a]N[6a]2)(NCH)(H)	C[6a](N[6a]N[6a])2(NHN)	N(NC[6a]H)(CCO)(H)	N(C[6a]N[6a]2)(NCH)(H)	C[6a](N[6a]N[6a])2(NHN){1|C<3>}	N(NC[6a]H)(CCO)(H)	118.9480	0.000	1	118.9480	0.000	1	118.9480	0.000	1	119.6280	0.925	2	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:3:3:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:C-3:	N(C[6a]N[6a]2)(NC[6a]C)(H)	C[6a](N[6a]C[6a])2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(COO)	N(C[6a]N[6a]2)(NC[6a]C)(H)	C[6a](N[6a]C[6a])2(NHN){1|Cl<1>,1|N<2>,1|N<3>}	N(C[6a]C[6a]2)(NC[6a]H)(COO)	118.0260	0.000	1	119.3750	2.184	11	119.3750	2.184	11	119.3750	2.184	11	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:3:3:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:C-3:	N(C[6a]N[6a]2)(NC[6a]C)(H)	C[6a](N[6a]C[6a])2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(COO)	N(C[6a]N[6a]2)(NC[6a]C)(H)	C[6a](N[6a]C[6a])2(NHN){1|Cl<1>,1|N<2>,1|O<2>}	N(C[6a]C[6a]2)(NC[6a]H)(COO)	119.5099	1.485	10	119.3750	2.184	11	119.3750	2.184	11	119.3750	2.184	11	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	N[6a]-2:C[6a]-3:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]N)(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]N)(NHN){2|C<3>}	N(NC[6a]H)(H)2	123.2170	0.000	1	123.2170	0.000	1	123.2170	0.000	1	123.2170	0.000	1	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	2:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	N[6a]-2:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]N[6a])(NC[6a]H)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]N)(NHN)	N(C[6a]C[6a]N[6a])(NC[6a]H)(H)	N(C[6a]C[6a]N[6a])(NC[6a]H)(H)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]N)(NHN){2|C<3>}	N(C[6a]C[6a]N[6a])(NC[6a]H)(H)	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(NC[6a]H)(CNS)(H)	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CNS)(H)	115.4270	1.176	3	115.4270	1.382	3	116.4750	5.314	4	118.1335	10.217	6	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(NC[6a]H)(COO)(H)	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(COO)(H)	119.6190	0.000	1	119.6190	0.000	1	116.4750	5.314	4	118.1335	10.217	6	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:2:3:	3:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(NC[6a]O)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NNO)	N(C[6a]C[6a]N[6a])(NC[6a]O)(O)	N(C[6a]C[6a]N[6a])(NC[6a]O)(O)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(NC[6a]O)(O)	121.4505	1.462	2	121.4505	2.136	2	121.4505	2.136	2	118.1335	10.217	6	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(NOO)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(O)2	N(C[6a]C[6a]2)(NOO)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(O)2	127.0517	0.804	3	127.0517	0.647	3	127.0517	0.647	3	127.0517	0.647	3	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHN){2|H<1>,3|C<3>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]F)2(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]F)2(NHN){1|C<3>,2|F<1>}	N(CC[6a]O)(NC[6a]H)(H)	113.9570	2.640	2	113.9570	6.971	2	116.7996	5.925	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]H)(H)	118.4950	2.618	2	118.4950	6.852	2	116.7996	5.925	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(CC[5a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(CC[5a]O)(NC[6a]H)(H)	116.5550	0.000	1	116.5550	0.000	1	116.7996	5.925	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]H)(H)	117.6460	1.329	3	117.6460	1.767	3	116.7996	5.925	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	119.0013	0.688	3	119.0013	0.474	3	117.8189	4.031	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)	118.3140	0.000	1	118.3140	0.000	1	117.8189	4.031	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	115.6160	0.919	3	116.8083	6.249	4	117.8189	4.031	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|N<2>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	120.3850	0.000	1	116.8083	6.249	4	117.8189	4.031	8	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(NHN)	N(NC[6a]H)(COO)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(NHN){1|H<1>,4|C<3>}	N(NC[6a]H)(COO)(H)	114.4680	0.000	1	114.4680	0.000	1	117.0477	2.595	13	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHN)	N(NC[6a]H)(CCN)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CCN)(H)	116.3160	0.000	1	116.3160	0.000	1	117.0477	2.595	13	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]F)2(NHN)	N(NC[6a]H)(CNO)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]F)2(NHN){1|C<3>,2|F<1>}	N(NC[6a]H)(CNO)(H)	116.2900	1.239	2	116.2900	1.535	2	117.0477	2.595	13	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(CNO)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CNO)(H)	117.5840	1.528	9	117.5840	2.335	9	117.0477	2.595	13	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]O)(O)	119.8880	1.722	3	119.8880	2.965	3	119.1101	2.922	10	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]C)2(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]C)2(NNO){1|C<3>,2|C<4>}	N(C[6a]C[6a]2)(NC[6a]O)(O)	117.7480	0.000	1	117.7480	0.000	1	119.1101	2.922	10	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NNO){1|Cl<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)(NC[6a]O)(O)	116.9040	0.000	1	116.9040	0.000	1	119.1101	2.922	10	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]F)2(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]F)2(NNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]O)(O)	116.5000	0.000	1	116.5000	0.000	1	119.1101	2.922	10	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(O)	N(C[6a]C[6a]2)(NC[6a]O)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]O)(O)	120.0712	0.665	4	120.0712	0.442	4	119.1101	2.922	10	117.7149	4.119	40	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(CNN)	N(C[6a]C[6a]2)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(CNN)	117.1750	0.000	1	117.1750	0.000	1	116.4255	1.124	2	116.4255	1.124	2	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(CPdN)	N(C[6a]C[6a]2)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(CPdN)	115.6760	0.000	1	115.6760	0.000	1	116.4255	1.124	2	116.4255	1.124	2	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	4:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	S-4:N-3:H-1:	N(C[6a]C[6a]2)(NHS)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(SC[6a]OO)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NHS)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6a]H)(H)	118.5060	0.000	1	118.5060	0.000	1	118.5060	0.000	1	118.5060	0.000	1	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:2:	3:3:3:	3:3:2:	C[6a]-3:N-3:Ge-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:Ge-2:	N(C[6a]C[6a]2)(NC[6a]Ge)(GeN)	C[6a](C[6a]C[6a]H)2(NGeN)	N(C[6a]C[6a]2)(NC[6a]Ge)(GeN)	N(C[6a]C[6a]2)(NC[6a]Ge)(GeN)	C[6a](C[6a]C[6a]H)2(NGeN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]Ge)(GeN)	111.9930	0.000	1	111.9930	0.000	1	111.9930	0.000	1	120.8853	19.150	6	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:2:	3:3:3:	3:3:2:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-2:	N(C[6a]C[6a]2)(NC[6a]O)(OCa)	C[6a](C[6a]C[6a]H)2(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(OCa)	N(C[6a]C[6a]2)(NC[6a]O)(OCa)	C[6a](C[6a]C[6a]H)2(NNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]O)(OCa)	122.9810	0.000	1	122.9810	0.000	1	122.6638	0.215	5	120.8853	19.150	6	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:2:	3:3:3:	3:3:2:	C[6a]-3:N-3:O-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-2:	N(C[6a]C[6a]2)(NC[6a]O)(OCo)	C[6a](C[6a]C[6a]H)2(NNO)	N(C[6a]C[6a]2)(NC[6a]O)(OCo)	N(C[6a]C[6a]2)(NC[6a]O)(OCo)	C[6a](C[6a]C[6a]H)2(NNO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]O)(OCo)	122.5845	0.495	4	122.5845	0.245	4	122.6638	0.215	5	120.8853	19.150	6	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a,6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a,6a]C[6a])(COO)(NCH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]C[6a,6a]C[6a])(COO)(NCH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(NCN){1|B<3>,1|H<1>,2|C<3>}	N(NC[6a]C)(COO)(H)	117.3110	0.000	2	117.3110	0.000	2	117.3110	0.000	2	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(CCO)(NCH)	C[6a](C[6a]C[6a]H)2(NCN)	N(CC[6a]O)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CCO)(NCH)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]C)(H)	115.2350	0.000	1	115.2350	0.000	1	115.9860	1.464	3	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(CC[6a]N)(NCH)	C[6a](C[6a]C[6a]H)2(NCN)	N(CC[6a]O)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC[6a]N)(NCH)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]C)(H)	115.3410	0.000	1	115.3410	0.000	1	115.9860	1.464	3	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(CC[6a]O)(NCH)	C[6a](C[6a]C[6a]H)2(NCN)	N(CC[6a]O)(NC[6a]C)(H)	N(C[6a]C[6a]2)(CC[6a]O)(NCH)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6a]O)(NC[6a]C)(H)	117.3820	0.000	1	117.3820	0.000	1	115.9860	1.464	3	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(COO)(NCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]C[6a]2)(COO)(NCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(NCN){1|C<3>,2|H<1>}	N(NC[6a]C)(COO)(H)	119.8440	0.000	1	119.8440	0.000	1	119.8440	0.000	1	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	N[5a,6a]-3:C[5,6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]N[5a,6a]C[5,6a])(COO)(NCH)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[5,6a]N[5,6a]C[5])(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]N[5a,6a]C[5,6a])(COO)(NCH)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[5,6a]N[5,6a]C[5])(NCN){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	N(NC[6a]C)(COO)(H)	117.0960	0.000	1	117.0960	0.000	1	117.0960	0.000	1	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)2(NCH)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(NC[6a]2)(CCC)(H)	N(C[6a]C[6a]2)2(NCH)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(NC[6a]2)(CCC)(H)	116.5110	0.774	2	116.5110	0.598	2	116.5110	0.598	2	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(CNN)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[6a]C[6a]2)(NC[6a]C)(H)	N(C[6a]C[6a]2)(NC[6a]H)(CNN)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C)(H)	115.1750	0.000	1	115.1750	0.000	1	117.3864	1.086	13	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[6a]N[6a]2)(NC[6a]C)(H)	N(C[6a]C[6a]2)(NC[6a]H)(COO)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]N[6a]2)(NC[6a]C)(H)	117.6064	0.870	11	117.6064	0.757	11	117.3864	1.086	13	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(CPdN)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[6a]C[6a]2)(NC[6a]C)(H)	N(C[6a]C[6a]2)(NC[6a]H)(CPdN)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C)(H)	117.1780	0.000	1	117.1780	0.000	1	117.3864	1.086	13	117.2075	1.400	22	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)2(NC[6a]2)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(C[6a]C[6a]2)2(NC[6a]2)	N(C[6a]C[6a]2)2(NC[6a]2)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)2(NC[6a]2)	117.1241	0.788	9	117.2599	0.590	11	117.2599	0.590	11	116.5636	1.441	19	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)2(NC[6a]2)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(C[6a]C[6a]2)2(NC[6a]2)	N(C[6a]C[6a]2)2(NC[6a]2)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|N<2>,2|H<1>}	N(C[6a]C[6a]2)2(NC[6a]2)	117.8710	0.129	2	117.2599	0.590	11	117.2599	0.590	11	116.5636	1.441	19	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N-3:B-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:B-3:	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	C[6a](C[6a]C[6a]H)2(NBN)	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	C[6a](C[6a]C[6a]H)2(NBN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]B)(BC[6]N)	114.6450	0.028	2	114.6450	0.001	2	114.6450	0.001	2	116.5636	1.441	19	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(NC[6a]C)(CPdN)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[6a]C[6a]2)(NC[6a]C)(CPdN)	N(C[6a]C[6a]2)(NC[6a]C)(CPdN)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C)(CPdN)	116.4770	0.513	2	116.4770	0.264	2	116.4770	0.264	2	116.5636	1.441	19	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:N-3:P-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:P-3:	N(C[6a]C[6a]2)(NC[6a]P)(PC[6a]2)	C[6a](C[6a]C[6a]H)2(NNP)	N(C[6a]C[6a]2)(NC[6a]P)(PC[6a]2)	N(C[6a]C[6a]2)(NC[6a]P)(PC[6a]2)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]P)(PC[6a]2)	116.1115	0.818	2	116.1115	0.669	2	116.1115	0.669	2	116.5636	1.441	19	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	Ge[6]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	Ge[6]-3:C[6a]-3:N-3:	N(Ge[6]N[6,6a]N[6])(C[6a]C[6a]2)(NC[6a]Ge[6])	C[6a](C[6a]C[6a]H)2(NGe[6]N)	N(Ge[6]N[6,6a]N[6])(C[6a]C[6a]2)(NC[6a]Ge[6])	N(Ge[6]N[6,6a]N[6])(C[6a]C[6a]2)(NC[6a]Ge[6])	C[6a](C[6a]C[6a]H)2(NGe[6]N){1|C<3>,2|H<1>}	N(Ge[6]N[6,6a]N[6])(C[6a]C[6a]2)(NC[6a]Ge[6])	115.1915	1.490	2	115.1915	2.220	2	115.1915	2.220	2	116.5636	1.441	19	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:4:	2:2:3:	3:3:4:	C[6a]-3:N-3:C-4:	N[6a]-2:N[6a]-2:N-3:	C[6a]-3:N-3:C-4:	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	C[6a](N[6a]C[6a])2(NCN)	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	C[6a](N[6a]C[6a])2(NCN){1|N<2>,1|N<3>,1|O<2>}	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	120.0510	0.358	4	120.0510	0.128	4	120.0510	0.128	4	120.0510	0.128	4	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:4:	3:2:3:	3:3:4:	C[6a]-3:N-3:C-4:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:C-4:	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCN)	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCN){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	117.8330	0.527	4	117.8330	0.278	4	117.8330	0.278	4	117.8330	0.278	4	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:4:	3:3:3:	3:3:4:	C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCN)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	114.0663	0.915	3	114.0663	0.837	3	114.0663	0.837	3	114.0663	0.837	3	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:3:4:	3:3:3:	4:3:3:	C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	C[5]-4:C[6a]-3:N-3:	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:2:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:N[6a]-2:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CCHH)(NOO)	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(NCN)	N(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(CCHH)(NOO)	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(NCN){1|C<3>,1|N<3>}	N(NC[6a]C)(O)2	119.2080	0.000	1	119.2080	0.000	1	119.0897	0.011	3	119.0897	0.011	3	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:2:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:N[6a]-2:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CH3)(NOO)	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(NCN)	N(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(CH3)(NOO)	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(NCN){1|C<3>,1|N<3>}	N(NC[6a]C)(O)2	119.0305	0.028	2	119.0305	0.001	2	119.0897	0.011	3	119.0897	0.011	3	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCN)	N(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCN){1|C<3>,2|H<1>}	N(NC[6a]C)(O)2	117.5140	0.000	1	117.5140	0.000	1	118.5224	0.660	5	118.5224	0.660	5	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(NCN)	N(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,1|H<1>,1|N<3>}	N(NC[6a]C)(O)2	119.6330	0.000	1	118.7745	0.456	4	118.5224	0.660	5	118.5224	0.660	5	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(NCN)	N(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,1|H<1>,1|S<4>}	N(NC[6a]C)(O)2	118.9700	0.000	1	118.7745	0.456	4	118.5224	0.660	5	118.5224	0.660	5	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(NCN)	N(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CH3)(NOO)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(NC[6a]C)(O)2	118.2475	0.196	2	118.7745	0.456	4	118.5224	0.660	5	118.5224	0.660	5	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:3:1:	C[6a]-3:P-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(PO3)(NCH)	C[6a](C[6a]C[6a]H)2(NNP)	N(NC[6a]P)(COO)(H)	N(C[6a]C[6a]2)(PO3)(NCH)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	N(NC[6a]P)(COO)(H)	117.2610	0.000	1	117.2610	0.000	1	117.2610	0.000	1	117.2610	0.000	1	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:4:3:	C[6a]-3:P-4:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:P-4:N-3:	N(C[6a]C[6a]2)(PC[6a]2Ni)(NC[6a]P)	C[6a](C[6a]C[6a]H)2(NNP)	N(C[6a]C[6a]2)(PC[6a]2Ni)(NC[6a]P)	N(C[6a]C[6a]2)(PC[6a]2Ni)(NC[6a]P)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(PC[6a]2Ni)(NC[6a]P)	115.1185	0.688	2	115.1185	0.473	2	115.1322	0.716	6	115.2590	0.578	8	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:4:3:	C[6a]-3:P-4:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:P-4:N-3:	N(C[6a]C[6a]2)(PC[6a]2Pd)(NC[6a]P)	C[6a](C[6a]C[6a]H)2(NNP)	N(C[6a]C[6a]2)(PC[6a]2Pd)(NC[6a]P)	N(C[6a]C[6a]2)(PC[6a]2Pd)(NC[6a]P)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(PC[6a]2Pd)(NC[6a]P)	115.1425	1.221	2	115.1425	1.491	2	115.1322	0.716	6	115.2590	0.578	8	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:4:3:	C[6a]-3:P-4:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:P-4:N-3:	N(C[6a]C[6a]2)(PC[6a]2Pt)(NC[6a]P)	C[6a](C[6a]C[6a]H)2(NNP)	N(C[6a]C[6a]2)(PC[6a]2Pt)(NC[6a]P)	N(C[6a]C[6a]2)(PC[6a]2Pt)(NC[6a]P)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(PC[6a]2Pt)(NC[6a]P)	115.1355	1.271	2	115.1355	1.615	2	115.1322	0.716	6	115.2590	0.578	8	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:4:3:	C[6a]-3:Si-4:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:Si-4:N-3:	N(C[6a]C[6a]2)(SiC[6a]CC)(NC[6a]Si)	C[6a](C[6a]C[6a]H)2(NSiN)	N(C[6a]C[6a]2)(SiC[6a]CC)(NC[6a]Si)	N(C[6a]C[6a]2)(SiC[6a]CC)(NC[6a]Si)	C[6a](C[6a]C[6a]H)2(NSiN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(SiC[6a]CC)(NC[6a]Si)	115.6395	0.281	2	115.6395	0.079	2	115.6395	0.079	2	115.2590	0.578	8	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP2	N	C[6a]	N	4:3:3:	3:3:3:	3:3:4:	C[5]-4:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-4:	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[6a](C[6a]C[6a]H)2(NC[5]N)	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[6a](C[6a]C[6a]H)2(NC[5]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	111.7880	0.000	1	111.7880	0.000	1	111.7880	0.000	1	111.7880	0.000	1	117.8884	7.255	146	117.8884	7.255	146
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	2:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	N[6a]-2:C[6a]-3:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHN){1|H<1>,2|C<3>}	N(NC[6a]H)(H)2	122.4090	0.000	1	122.4090	0.000	1	122.4090	0.000	1	122.4090	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[5a,6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[5a,6a]N[6a])(NHH)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[5a,6a]N[6a])(NHH)(H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHN){1|N<3>,2|H<1>,2|N<2>}	N(NC[6a]H)(H)2	119.5785	0.204	2	119.5785	0.042	2	120.9133	5.366	3	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[5a,6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[5a,6a]N[6a])(NHH)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a,6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[5a,6a]N[6a])(NHH)(H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a,6a])(NHN){1|N<3>,3|C<3>}	N(NC[6a]H)(H)2	123.5830	0.000	1	123.5830	0.000	1	120.9133	5.366	3	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a,6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a,6a]N[6a])(NHH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a,6a]N[6a])(NHH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NHN){1|H<1>,4|C<3>}	N(NC[6a]H)(H)2	120.8850	0.361	2	120.8850	0.130	2	120.8850	0.130	2	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(NHN){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	N(NC[6a]H)(H)2	122.8540	0.385	2	122.8540	0.148	2	121.5282	2.079	5	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a,6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a,6a])(NHN){2|C<3>,2|H<1>,2|O<2>}	N(NC[6a]H)(H)2	120.8640	0.000	1	120.8640	0.000	1	121.5282	2.079	5	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(H)2	121.5920	0.000	1	121.5920	0.000	1	121.5282	2.079	5	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]N[6a])(NHH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|H<1>,1|N<2>,1|S<2>}	N(NC[6a]H)(H)2	119.4770	0.000	1	119.4770	0.000	1	121.5282	2.079	5	121.2151	2.240	10	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:3:3:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]N[6a])(NC[6a]2)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)	N(C[6a]C[6a]N[6a])(NC[6a]2)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)	120.2640	0.000	1	120.2640	0.000	1	120.2640	0.000	1	120.2640	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	4:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6]-4:N-3:H-1:	N(C[6a]C[6a]N[6a])(NC[6]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(C[6]C[6,6a]N[6]H)(NC[6a]H)(H)	N(C[6a]C[6a]N[6a])(NC[6]H)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(C[6]C[6,6a]N[6]H)(NC[6a]H)(H)	116.5170	0.000	1	116.5170	0.000	1	116.5170	0.000	1	116.5170	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]2)(NHH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]2)(NHH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(NHN){1|H<1>,2|C<3>}	N(NC[6a]H)(H)2	121.7735	0.168	2	121.7735	0.028	2	121.6215	5.810	6	121.6215	5.810	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]2)(NHH)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]F)(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]2)(NHH)(H)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]F)(NHN){1|C<3>,1|H<1>,1|N<3>}	N(NC[6a]H)(H)2	126.2000	0.000	1	126.2000	0.000	1	121.6215	5.810	6	121.6215	5.810	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]2)(NHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN)	N(NC[6a]H)(H)2	N(C[6a]C[6a]2)(NHH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(H)2	119.9940	0.179	3	119.9940	0.032	3	121.6215	5.810	6	121.6215	5.810	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]H)(H)	121.2665	1.507	2	121.2665	2.271	2	121.2665	2.271	2	121.1840	1.156	3	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN)	N(NC[6a]H)(CCO)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CCO)(H)	121.0190	0.000	1	121.0190	0.000	1	121.0190	0.000	1	121.1840	1.156	3	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N-3:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	N-3:P-3:P-3:	N(C[6a]C[6a,6a]C[6a])(NPP)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHN)	N(NC[6a]H)(PC[6a]2)2	N(C[6a]C[6a,6a]C[6a])(NPP)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHN){1|H<1>,3|C<3>}	N(NC[6a]H)(PC[6a]2)2	120.8760	0.000	1	120.8760	0.000	1	120.8760	0.000	1	118.9740	2.713	3	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:P-3:	N(C[6a]C[6a]2)(NC[6a]P)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(PCC)	N(C[6a]C[6a]2)(NC[6a]P)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(PCC)	118.0230	0.000	2	118.0230	0.000	2	118.0230	0.000	2	118.9740	2.713	3	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:4:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(CC3)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CC3)(H)	116.2720	0.000	1	116.2720	0.000	1	116.2720	0.000	1	116.2720	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:4:3:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:C-3:	N(C[6a]C[6a]2)(NCC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHN)	N(NC[6a]H)(CCHO)(COO)	N(C[6a]C[6a]2)(NCC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHN){1|H<1>,2|C<3>}	N(NC[6a]H)(CCHO)(COO)	119.0010	0.000	1	119.0010	0.000	1	119.0010	0.000	1	119.0010	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:4:4:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:C-4:	N(C[6a]C[6a]2)(NCC)(H)	C[6a](C[6a]C[6a]N)2(NHN)	N(NC[6a]H)(CH3)2	N(C[6a]C[6a]2)(NCC)(H)	C[6a](C[6a]C[6a]N)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CH3)2	118.4110	0.000	1	118.4110	0.000	1	118.4110	0.000	1	118.4110	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:2:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[6a]-2:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](C[6a]N[6a]C[5])(N[6a]C[6a,6a])(NC[6a]N)	N(CC[6a]O)(NC[6a]2)(H)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](C[6a]N[6a]C[5])(N[6a]C[6a,6a])(NC[6a]N){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N(CC[6a]O)(NC[6a]2)(H)	115.6530	0.000	1	115.6530	0.000	1	115.6530	0.000	1	115.6530	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:1:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(NC[6a]2)(H)2	N(C[6a]C[6a]2)2(NHH)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(NC[6a]2)(H)2	116.9910	2.559	6	116.9910	6.551	6	116.9910	6.551	6	116.9910	6.551	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a,6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a,6a]C[6a])(COO)(NCH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]C[6a,6a]C[6a])(COO)(NCH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCN){1|N<2>,2|C<3>,2|H<1>}	N(NC[6a]C)(COO)(H)	118.4370	0.000	1	118.4370	0.000	1	118.4370	0.000	1	117.0557	2.864	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(COO)(NCH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]C[6a]2)(COO)(NCH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NCN){1|C<4>,1|H<1>,3|C<3>}	N(NC[6a]C)(COO)(H)	117.4820	0.000	1	117.4820	0.000	1	117.1930	0.167	2	117.0557	2.864	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(COO)(NCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]C[6a]2)(COO)(NCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCN){1|C<3>,1|C<4>,1|H<1>}	N(NC[6a]C)(COO)(H)	116.9040	0.000	1	116.9040	0.000	1	117.1930	0.167	2	117.0557	2.864	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C-3:N-3:	N[5a,6a]-3:C[5,6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]N[5a,6a]C[5,6a])(COO)(NCH)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[5,6a]N[5,6a]C[5])(NCN)	N(NC[6a]C)(COO)(H)	N(C[6a]N[5a,6a]C[5,6a])(COO)(NCH)	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[5,6a]N[5,6a]C[5])(NCN){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	N(NC[6a]C)(COO)(H)	118.2380	0.000	1	118.2380	0.000	1	118.2380	0.000	1	117.0557	2.864	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(CC[6a]O)(NC[6a]2)(H)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]2)(H)	113.7950	0.000	1	113.7950	0.000	1	113.7950	0.000	1	117.0557	2.864	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N-3:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(CHO)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[6a]C[6a]2)(NC[6a]C)(H)	N(C[6a]C[6a]2)(NC[6a]H)(CHO)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C)(H)	117.4780	0.000	1	117.4780	0.000	1	117.4780	0.000	1	117.0557	2.864	6	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:4:3:	3:2:3:	3:1:1:	C[6a]-3:C-4:N-3:	C[6a]-3:N[6a]-2:N-3:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CH3)(NHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCN)	N(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CH3)(NHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCN){1|C<4>,1|N<2>,1|N<3>}	N(NC[6a]C)(H)2	119.5283	2.665	3	119.5283	7.103	3	119.5283	7.103	3	119.5283	7.103	3	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP2_SP2_SP3	N	C[6a]	N	3:4:3:	3:3:3:	4:3:4:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	S-4:N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCN){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6a]C)(CHHN)	110.6880	0.000	1	110.6880	0.000	1	110.6880	0.000	1	110.6880	0.000	1	119.2096	8.547	45	119.2096	8.547	45
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	2:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	N[6a]-2:N[6a]-2:N-3:	N-3:C-3:H-1:	N(C[6a]N[6a]2)(NCH)(H)	C[6a](N[6a]N[6a])2(NHN)	N(NC[6a]H)(CCO)(H)	N(C[6a]N[6a]2)(NCH)(H)	C[6a](N[6a]N[6a])2(NHN){1|C<3>}	N(NC[6a]H)(CCO)(H)	119.4690	0.000	1	119.4690	0.000	1	119.4690	0.000	1	119.4690	0.000	1	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(NC[6a]H)(CNS)(H)	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CNS)(H)	118.5500	0.000	1	118.5500	0.000	1	118.5500	0.000	1	118.5500	0.000	1	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:1:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(NOO)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(O)2	N(C[6a]C[6a]2)(NOO)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(O)2	123.5030	0.000	1	123.5030	0.000	1	123.5030	0.000	1	123.5030	0.000	1	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(CC[6a]C[5])(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(CC[6a]C[5])(NC[6a]H)(H)	115.8860	0.000	1	115.8860	0.000	1	116.2358	1.543	5	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,1|H<1>,1|N<3>}	N(CC[6a]O)(NC[6a]H)(H)	115.8470	0.000	1	116.3233	2.006	4	116.2358	1.543	5	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]H)(H)	116.4820	1.691	3	116.3233	2.006	4	116.2358	1.543	5	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[5]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[5]H)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[5]C[5]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[5]H)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[5]C[5]2)(NC[6a]H)(H)	118.1110	0.000	1	118.1110	0.000	1	118.1110	0.000	1	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHN)	N(NC[6a]H)(CSS)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CSS)(H)	114.2020	0.000	1	114.2020	0.000	1	116.5688	2.764	6	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN)	N(NC[6a]H)(CC[5]C)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CC[5]C)(H)	118.4030	0.000	1	118.4030	0.000	1	116.5688	2.764	6	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(CCO)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CCO)(H)	115.8105	0.374	2	115.8105	0.140	2	116.5688	2.764	6	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(COO)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(COO)(H)	118.4490	0.000	1	118.4490	0.000	1	116.5688	2.764	6	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(NC[6a]H)(CSS)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,1|C<4>,1|H<1>}	N(NC[6a]H)(CSS)(H)	116.7380	0.000	1	116.7380	0.000	1	116.5688	2.764	6	116.5586	2.084	12	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(CHO)	N(C[6a]C[6a]2)(NC[6a]C)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(CHO)	115.7960	0.000	1	115.7960	0.000	1	115.7960	0.000	1	115.7960	0.000	1	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:3:	2:3:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	N[6a]-2:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(NC[6a]N)	N(CC[6a]O)(NC[6a]2)(H)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(NC[6a]N){2|C<3>}	N(CC[6a]O)(NC[6a]2)(H)	115.9670	0.000	1	115.9670	0.000	1	115.9670	0.000	1	115.9670	0.000	1	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NC[6a]N)	N(C[6a]C[6a]N[6a])(NC[6a]2)(H)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NC[6a]N){2|H<1>,3|C<3>}	N(C[6a]C[6a]N[6a])(NC[6a]2)(H)	114.3390	0.000	1	114.3390	0.000	1	114.3390	0.000	1	115.2630	4.081	5	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(CC[6a]O)(NC[6a]2)(H)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]2)(H)	114.9110	0.000	1	114.9110	0.000	1	114.9110	0.000	1	115.2630	4.081	5	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(C[6a]C[6a]N[6a])(NC[6a]2)(H)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]N[6a])(NC[6a]2)(H)	112.5470	0.000	1	112.5470	0.000	1	112.5470	0.000	1	115.2630	4.081	5	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:N-3:P-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(PCC)	C[6a](C[6a]C[6a]H)2(NNP)	N(C[6a]C[6a]2)(NC[6a]P)(H)	N(C[6a]C[6a]2)(NC[6a]H)(PCC)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]P)(H)	117.2590	0.000	2	117.2590	0.000	2	117.2590	0.000	2	115.2630	4.081	5	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:3:1:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(NCN)	N(NC[6a]C)(CCC)(H)	N(C[6a]C[6a]2)(CH3)(NCH)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(NC[6a]C)(CCC)(H)	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP2	N	C[6a]	N	3:4:3:	3:3:3:	3:3:3:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:C-3:	N(C[6a]C[6a]2)(CH3)(NCC)	C[6a](C[6a]C[6a]H)2(NCN)	N(CC[6a]O)(NC[6a]C)(CCC)	N(C[6a]C[6a]2)(CH3)(NCC)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]C)(CCC)	116.7285	0.815	2	116.7285	0.665	2	116.7285	0.665	2	116.7285	0.665	2	116.6253	4.877	25	116.6253	4.877	25
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:1:	3:2:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-3:H-1:	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN)	N(NC[6a]H)(CNS)(H)	N(C[6a]C[6a]N[6a])(NCH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHN){1|C<3>,2|H<1>}	N(NC[6a]H)(CNS)(H)	119.6000	0.000	1	119.6000	0.000	1	119.6000	0.000	1	119.6000	0.000	1	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C-3:N-3:H-1:	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN)	N(CC[6a]O)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NCH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHN){1|C<3>,2|H<1>}	N(CC[6a]O)(NC[6a]H)(H)	119.1000	0.000	1	119.1000	0.000	1	119.1000	0.000	1	117.8508	7.138	11	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	118.5293	2.248	4	118.5293	5.055	4	117.7259	7.740	10	117.8508	7.138	11	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	119.9970	0.460	3	119.9970	0.211	3	117.7259	7.740	10	117.8508	7.138	11	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:3:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN)	N(C[6a]C[6a]2)(NC[6a]H)(H)	N(C[6a]C[6a]2)(NC[6a]H)(H)	C[6a](C[6a]C[6a]H)2(NHN){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]H)(H)	114.3837	1.119	3	114.3837	1.252	3	117.7259	7.740	10	117.8508	7.138	11	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:1:	3:3:3:	3:4:1:	C[6a]-3:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:P-4:H-1:	N(C[6a]C[6a]2)(NHP)(H)	C[6a](C[6a]C[6a]F)2(NHN)	N(NC[6a]H)(PO3)(H)	N(C[6a]C[6a]2)(NHP)(H)	C[6a](C[6a]C[6a]F)2(NHN){1|C<3>,2|F<1>}	N(NC[6a]H)(PO3)(H)	116.1205	4.894	2	116.1205	23.950	2	116.1205	23.950	2	116.1205	23.950	2	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:P-4:H-1:	N(C[6a]C[6a]2)2(NHP)	C[6a](C[6a]C[6a]H)2(NC[6a]N)	N(NC[6a]2)(PC3)(H)	N(C[6a]C[6a]2)2(NHP)	C[6a](C[6a]C[6a]H)2(NC[6a]N){1|C<3>,2|H<1>}	N(NC[6a]2)(PC3)(H)	113.6170	0.382	2	113.6170	0.146	2	113.6170	0.146	2	113.6170	0.146	2	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:3:4:	3:3:3:	4:3:3:	C[6a]-3:N-3:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6]-4:C[6a]-3:N-3:	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(NCN)	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(NCN){1|C<3>,2|H<1>}	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	115.8520	0.000	1	115.8520	0.000	1	115.8520	0.000	1	115.8520	0.000	1	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	3:4:3:	3:3:3:	4:3:4:	C[6a]-3:C-4:N-3:	C[6a]-3:C[6a]-3:N-3:	S-4:N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCN){1|C<3>,2|H<1>}	N(SC[6a]OO)(NC[6a]C)(CHHN)	111.5840	0.542	2	111.5840	0.293	2	111.5840	0.293	2	111.5840	0.293	2	116.3379	10.958	20	116.3379	10.958	20
956	643	956	0:SP3_SP2_SP3	N	C[6a]	N	4:3:3:	3:3:3:	3:3:4:	C[6]-4:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-4:	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	C[6a](C[6a]C[6a]H)2(NC[6]N)	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	C[6a](C[6a]C[6a]H)2(NC[6]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	112.3040	0.000	1	112.3040	0.000	1	112.3040	0.000	1	112.3040	0.000	1	116.3379	10.958	20	116.3379	10.958	20
956	643	957	0:SP2_SP1_SP2	N	C[6a]	Si	3:2:4:	3:3:3:	3:3:	C[6a]-3:Si-2:Si-4:	C[6a]-3:C[6a]-3:N-3:	B[5a]-3:N-3:	N(C[6a]C[6a]2)(SiB[5a])(SiC3)	C[6a](C[6a]C[6a]C)2(NSi2)	Si(B[5a]N[5a]2)(NC[6a]Si)	N(C[6a]C[6a]2)(SiB[5a])(SiC3)	C[6a](C[6a]C[6a]C)2(NSi2){1|C<3>,2|H<1>}	Si(B[5a]N[5a]2)(NC[6a]Si)	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1
956	643	979	0:SP2_SP2_SP2	N	C[6a]	Si	3:3:3:	3:3:3:	3:4:2:	C[6a]-3:C[6a]-3:Si-3:	C[6a]-3:C[6a]-3:N-3:	N-3:Si-4:Si-2:	N(C[6a]C[6a]2)2(SiSi2)	C[6a](C[6a]C[6a]H)2(NC[6a]Si)	Si(NC[6a]2)(SiC3)(SiSi)	N(C[6a]C[6a]2)2(SiSi2)	C[6a](C[6a]C[6a]H)2(NC[6a]Si){1|C<3>,2|H<1>}	Si(NC[6a]2)(SiC3)(SiSi)	121.4905	0.692	2	121.4905	0.479	2	121.4905	0.479	2	121.4905	0.479	2	124.7144	40.107	5	124.7144	40.107	5
956	643	979	0:SP2_SP2_SP2	N	C[6a]	Si	3:3:4:	3:3:3:	3:3:1:	C[6a]-3:Si-3:Si-4:	C[6a]-3:C[6a]-3:N-3:	C[5]-3:N-3:Cl-1:	N(C[6a]C[6a]2)(SiC[5]Cl)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi2)	Si(C[5]N[5]2)(NC[6a]Si)(Cl)	N(C[6a]C[6a]2)(SiC[5]Cl)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi2){1|C<3>,2|H<1>}	Si(C[5]N[5]2)(NC[6a]Si)(Cl)	132.0610	0.000	1	132.0610	0.000	1	132.0610	0.000	1	132.0610	0.000	1	124.7144	40.107	5	124.7144	40.107	5
956	643	979	0:SP2_SP2_SP2	N	C[6a]	Si	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:Si-3:Si-4:	C[6a]-3:C[6a]-3:N-3:	C[5]-3:N-3:P-3:	N(C[6a]C[6a]2)(SiC[5]P)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi2)	Si(C[5]N[5]2)(NC[6a]Si)(PC[6a]2)	N(C[6a]C[6a]2)(SiC[5]P)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi2){1|C<3>,2|H<1>}	Si(C[5]N[5]2)(NC[6a]Si)(PC[6a]2)	130.7760	0.000	1	130.7760	0.000	1	130.7760	0.000	1	130.7760	0.000	1	124.7144	40.107	5	124.7144	40.107	5
956	643	979	0:SP2_SP2_SP2	N	C[6a]	Si	3:4:3:	3:3:3:	3:2:1:	C[6a]-3:Si-4:Si-3:	C[6a]-3:C[6a]-3:N-3:	N-3:P-2:H-1:	N(C[6a]C[6a]2)(SiC3)(SiHP)	C[6a](C[6a]C[6a]C)2(NSi2)	Si(NC[6a]Si)(PC[6a])(H)	N(C[6a]C[6a]2)(SiC3)(SiHP)	C[6a](C[6a]C[6a]C)2(NSi2){1|C<3>,2|H<1>}	Si(NC[6a]Si)(PC[6a])(H)	117.7540	0.000	1	117.7540	0.000	1	117.7540	0.000	1	117.7540	0.000	1	124.7144	40.107	5	124.7144	40.107	5
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:2:1:	3:3:3:	3:1:	C[6a]-3:C-2:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-1:	N(C[6a]C[6a]2)(CN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	C(NC[6a]H)(N)	N(C[6a]C[6a]2)(CN)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	C(NC[6a]H)(N)	122.2730	0.000	1	122.2730	0.000	1	122.2730	0.000	1	122.2730	0.000	1	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:2:2:	3:3:3:	3:3:	C[6a]-3:C-2:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:S-3:	N(C[6a]C[6a]2)(CS)2	C[6a](C[6a]C[6a]H)2(NCC)	C(NC[6a]C)(SFe2)	N(C[6a]C[6a]2)(CS)2	C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)(SFe2)	120.0670	2.456	2	120.0670	6.034	2	120.0670	6.034	2	120.0670	6.034	2	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:3:2:	3:3:3:	3:1:	C[6a]-3:C-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-1:	N(C[6a]C[6a]2)(CC[6a]C)(CN)	C[6a](C[6a]C[6a]H)2(NCC)	C(NC[6a]C)(N)	N(C[6a]C[6a]2)(CC[6a]C)(CN)	C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)(N)	119.2510	0.000	1	119.2510	0.000	1	119.2510	0.000	1	119.2510	0.000	1	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:C-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:C-2:	N(C[6a]C[6a]2)(COO)(CC)	C[6a](C[6a]C[6a]H)2(NCC)	C(NC[6a]C)(CC)	N(C[6a]C[6a]2)(COO)(CC)	C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)(CC)	118.5230	0.000	1	118.5230	0.000	1	118.5230	0.000	1	118.4085	1.288	31	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:C-2:	N(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(NC[6a]C)	C(NC[6a]2)(CC)	N(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(NC[6a]C){1|C<3>,2|H<1>}	C(NC[6a]2)(CC)	118.5569	1.241	13	118.5982	1.445	14	118.5118	1.466	18	118.4085	1.288	31	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:C-2:	N(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(NC[6a]C)	C(NC[6a]2)(CC)	N(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(NC[6a]C){1|N<2>,2|H<1>}	C(NC[6a]2)(CC)	119.1350	0.000	1	118.5982	1.445	14	118.5118	1.466	18	118.4085	1.288	31	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:C-2:	N(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(NC[6a]C)	C(NC[6a]2)(CH)	N(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(NC[6a]C){1|C<3>,2|H<1>}	C(NC[6a]2)(CH)	118.2095	1.374	4	118.2095	1.888	4	118.5118	1.466	18	118.4085	1.288	31	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-2:	N(C[6a]C[6a]2)2(CN)	C[6a](C[6a]C[6a]H)2(NC[6a]C)	C(NC[6a]2)(NZn)	N(C[6a]C[6a]2)2(CN)	C[6a](C[6a]C[6a]H)2(NC[6a]C){1|C<3>,2|H<1>}	C(NC[6a]2)(NZn)	118.2438	1.095	12	118.2438	1.200	12	118.2438	1.200	12	118.4085	1.288	31	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:4:2:	3:2:3:	3:1:	C[6a]-3:C-4:C-2:	C[6a,6a]-3:N[6a]-2:N-3:	N-3:N-1:	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(CN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a])(NCC)	C(NC[6a]C)(N)	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(CN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a])(NCC){1|H<1>,4|C<3>}	C(NC[6a]C)(N)	120.1850	0.000	1	120.1850	0.000	1	120.1850	0.000	1	120.1850	0.000	1	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-1:	N(C[6a]C[6a]2)(CCHH)(CN)	C[6a](C[6a]C[6a]H)2(NCC)	C(NC[6a]C)(N)	N(C[6a]C[6a]2)(CCHH)(CN)	C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)(N)	118.5600	0.000	1	118.5600	0.000	1	118.9565	0.314	2	118.9565	0.314	2	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:4:2:	3:3:3:	3:1:	C[6a]-3:C-4:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-1:	N(C[6a]C[6a]2)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(NCC)	C(NC[6a]C)(N)	N(C[6a]C[6a]2)(CH3)(CN)	C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)(N)	119.3530	0.000	1	119.3530	0.000	1	118.9565	0.314	2	118.9565	0.314	2	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:4:2:	3:3:3:	3:2:	C[6a]-3:S-4:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:C-2:	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	C[6a](C[6a]C[6a]H)2(NCS)	C(NC[6a]S)(CC)	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>}	C(NC[6a]S)(CC)	118.7020	0.000	1	118.7020	0.000	1	118.7020	0.000	1	118.7020	0.000	1	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:4:2:	3:3:3:	3:3:	C[6a]-3:C-4:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:	N(C[6a]C[6a]2)(CCHH)(CN)	C[6a](C[6a]C[6a]C)2(NCC)	C(NC[6a]C)2	N(C[6a]C[6a]2)(CCHH)(CN)	C[6a](C[6a]C[6a]C)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)2	115.2820	0.270	2	115.2820	0.073	2	120.1060	74.210	6	120.1060	74.210	6	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	3:4:2:	3:3:3:	3:3:	C[6a]-3:C-4:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:	N(C[6a]C[6a]2)(CH3)(CN)	C[6a](C[6a]C[6a]C)2(NCC)	C(NC[6a]C)2	N(C[6a]C[6a]2)(CH3)(CN)	C[6a](C[6a]C[6a]C)2(NCC){1|C<3>,2|H<1>}	C(NC[6a]C)2	122.5180	10.019	4	122.5180	100.388	4	120.1060	74.210	6	120.1060	74.210	6	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP2_SP1_SP2	N	C[6a]	C	4:3:2:	3:3:3:	3:3:	C[6,6]-4:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NC[6,6]C)	C(NC[6,6]C[6a])2	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NC[6,6]C){2|H<1>,3|C<3>}	C(NC[6,6]C[6a])2	117.6390	1.003	2	117.6390	1.005	2	117.6390	1.005	2	117.6390	1.005	2	118.8305	9.829	47	118.8305	9.829	47
956	643	983	0:SP3_SP1_SP2	N	C[6a]	C	4:3:2:	3:3:3:	3:3:	C[6,6]-4:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NC[6,6]C)	C(NC[6,6]C[6a])2	N(C[6,6]C[3x6]2H)(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(NC[6,6]C){2|H<1>,3|C<3>}	C(NC[6,6]C[6a])2	119.0345	1.944	2	119.0345	3.779	2	119.0345	3.779	2	119.0345	3.779	2	119.0345	3.779	2	119.0345	3.779	2
956	643	984	0:SP2_SP-NON_SP2	N	C[6a]	Ga	3:4:3:	3:3:3:	3:1:1:1:	C[6a]-3:Ga-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:Cl-1:Cl-1:Cl-1:	N(C[6a]C[6a]2)(GaCl3)(CCH)	C[6a](C[6a]C[6a]C)2(NGaC)	Ga(NC[6a]C)(Cl)3	N(C[6a]C[6a]2)(GaCl3)(CCH)	C[6a](C[6a]C[6a]C)2(NGaC){1|C<3>,2|H<1>}	Ga(NC[6a]C)(Cl)3	118.6750	0.000	1	118.6750	0.000	1	118.6750	0.000	1	118.6750	0.000	1	119.7247	10.136	6	119.7247	10.136	6
956	643	984	0:SP2_SP-NON_SP2	N	C[6a]	Ga	3:4:3:	3:3:3:	3:3:1:1:	C[6a]-3:Ga-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:Cl-1:Cl-1:	N(C[6a]C[6a]2)(GaCl2N)(CCC)	C[6a](C[6a]C[6a]H)2(NGaC)	Ga(NC[6a]C)2(Cl)2	N(C[6a]C[6a]2)(GaCl2N)(CCC)	C[6a](C[6a]C[6a]H)2(NGaC){1|C<3>,2|H<1>}	Ga(NC[6a]C)2(Cl)2	123.3145	1.015	2	123.3145	1.030	2	123.3145	1.030	2	123.3145	1.030	2	119.7247	10.136	6	119.7247	10.136	6
956	643	984	0:SP2_SP-NON_SP2	N	C[6a]	Ga	3:4:3:	3:3:3:	3:3:3:2:	C[6a]-3:Ga-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-2:	N(C[6a]C[6a]2)(GaC[6a]2O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(NGaC)	Ga(C[6a]C[6a]2)2(NC[6a]C)(OC)	N(C[6a]C[6a]2)(GaC[6a]2O)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(NGaC){1|C<3>,2|H<1>}	Ga(C[6a]C[6a]2)2(NC[6a]C)(OC)	120.1370	0.000	1	120.1370	0.000	1	120.1370	0.000	1	120.1370	0.000	1	119.7247	10.136	6	119.7247	10.136	6
956	643	984	0:SP2_SP-NON_SP2	N	C[6a]	Ga	3:4:3:	3:3:3:	3:4:1:1:	C[6a]-3:Ga-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:Cl-1:Cl-1:	N(C[6a]C[6a]2)(GaCl2C)(CCH)	C[6a](C[6a]C[6a]C)2(NGaC)	Ga(NC[6a]C)(CH3)(Cl)2	N(C[6a]C[6a]2)(GaCl2C)(CCH)	C[6a](C[6a]C[6a]C)2(NGaC){1|C<3>,2|H<1>}	Ga(NC[6a]C)(CH3)(Cl)2	115.6770	0.000	1	115.6770	0.000	1	115.6770	0.000	1	115.6770	0.000	1	119.7247	10.136	6	119.7247	10.136	6
956	643	984	0:SP2_SP-NON_SP2	N	C[6a]	Ga	3:4:3:	3:3:3:	3:4:4:1:	C[6a]-3:Ga-4:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:C-4:C-4:Cl-1:	N(C[6a]C[6a]2)(GaClCC)(CCH)	C[6a](C[6a]C[6a]C)2(NGaC)	Ga(NC[6a]C)(CH3)2(Cl)	N(C[6a]C[6a]2)(GaClCC)(CCH)	C[6a](C[6a]C[6a]C)2(NGaC){1|C<3>,2|H<1>}	Ga(NC[6a]C)(CH3)2(Cl)	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	117.2300	0.000	1	119.7247	10.136	6	119.7247	10.136	6
956	643	984	0:SP3_SP-NON_SP2	N	C[6a]	Ga	3:4:1:	3:3:3:	4:3:3:1:	C[6a]-3:Ga-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N[3x6]-4:N-3:N-3:H-1:	N(C[6a]C[6a]2)(GaN[3x6]HN)(H)	C[6a](C[6a]C[6a]C)2(NGaH)	Ga(N[3x6]C[6,6]3)(NC[6a]H)2(H)	N(C[6a]C[6a]2)(GaN[3x6]HN)(H)	C[6a](C[6a]C[6a]C)2(NGaH){1|C<3>,2|H<1>}	Ga(N[3x6]C[6,6]3)(NC[6a]H)2(H)	125.0005	3.376	2	125.0005	11.400	2	125.0005	11.400	2	125.0005	11.400	2	125.0005	11.400	2	125.0005	11.400	2
956	643	990	0:SP2_SP2_SP2	N	C[6a]	As	3:2:3:	3:3:3:	3:1:	C[6a]-3:As-2:C-3:	C[6a]-3:C[6a]-3:N-3:	N-3:Cl-1:	N(C[6a]C[6a]2)(AsCl)(CNN)	C[6a](C[6a]C[6a]C)2(NAsC)	As(NC[6a]C)(Cl)	N(C[6a]C[6a]2)(AsCl)(CNN)	C[6a](C[6a]C[6a]C)2(NAsC){1|C<3>,2|H<1>}	As(NC[6a]C)(Cl)	124.1050	0.000	1	124.1050	0.000	1	124.1050	0.000	1	124.1050	0.000	1	128.3120	35.398	2	128.3120	35.398	2
956	643	990	0:SP2_SP2_SP2	N	C[6a]	As	3:2:3:	3:3:3:	3:3:	C[6a]-3:As-2:C-3:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:N-3:	N(C[6a]C[6a]2)(AsN[6])(CNN)	C[6a](C[6a]C[6a]C)2(NAsC)	As(N[6]C[6]2)(NC[6a]C)	N(C[6a]C[6a]2)(AsN[6])(CNN)	C[6a](C[6a]C[6a]C)2(NAsC){1|C<3>,2|H<1>}	As(N[6]C[6]2)(NC[6a]C)	132.5190	0.000	1	132.5190	0.000	1	132.5190	0.000	1	132.5190	0.000	1	128.3120	35.398	2	128.3120	35.398	2
956	643	990	0:SP3_SP2_SP2	N	C[6a]	As	3:2:1:	3:3:3:	4:3:	C[6a]-3:As-2:H-1:	C[6a]-3:C[6a]-3:N-3:	C-4:N-3:	N(C[6a]C[6a]2)(AsC)(H)	C[6a](C[6a]C[6a]2)2(NAsH)	As(CC[6]CH)(NC[6a]H)	N(C[6a]C[6a]2)(AsC)(H)	C[6a](C[6a]C[6a]2)2(NAsH){2|H<1>,5|C<3>}	As(CC[6]CH)(NC[6a]H)	121.6350	0.000	1	121.6350	0.000	1	121.6350	0.000	1	121.6350	0.000	1	121.6350	0.000	1	121.6350	0.000	1
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:3:4:	3:3:3:	3:2:2:1:	C[6a]-3:C-3:P-4:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(CC[6a]C)(PO3)	C[6a](C[6a]C[6a]H)2(NCP)	P(NC[6a]C)(OC)2(O)	N(C[6a]C[6a]2)(CC[6a]C)(PO3)	C[6a](C[6a]C[6a]H)2(NCP){1|C<3>,2|H<1>}	P(NC[6a]C)(OC)2(O)	119.3700	0.000	3	119.3700	0.000	3	119.3700	0.000	3	119.3700	0.000	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:3:4:	3:3:3:	3:3:3:1:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:N-3:Se-1:	N(C[6a]C[6a]2)2(PC[6a]SeN)	C[6a](C[6a]C[6a]H)2(NC[6a]P)	P(C[6a]C[6a]2)(NC[6a]2)2(Se)	N(C[6a]C[6a]2)2(PC[6a]SeN)	C[6a](C[6a]C[6a]H)2(NC[6a]P){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(NC[6a]2)2(Se)	120.9898	1.517	4	120.9898	2.302	4	120.9898	2.302	4	120.9898	2.302	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:3:4:	3:3:3:	3:4:4:4:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C[6a]-3:N-3:	N-3:B-4:C-4:C-4:	N(C[6a]C[6a]2)2(PBCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]P)	P(NC[6a]2)(BH3)(CC3)(CH3)	N(C[6a]C[6a]2)2(PBCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]P){1|C<3>,2|H<1>}	P(NC[6a]2)(BH3)(CC3)(CH3)	121.7375	1.252	2	121.7375	1.568	2	121.7375	1.568	2	121.7375	1.568	2	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]N[6a])(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	124.0335	1.480	2	124.0335	2.190	2	124.0335	2.190	2	126.7468	3.445	16	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]N[6a])(PC[6a]2S)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a]N[6a])(PC[6a]2S)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(S)	126.9075	2.665	2	126.9075	7.103	2	126.9075	7.103	2	126.7468	3.445	16	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]N[6a])(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a]N[6a])(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	126.9830	2.223	2	126.9830	4.942	2	126.9830	4.942	2	126.7468	3.445	16	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	N(C[6a]C[6a]N[6a])(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(NC[6a]H)2(O)	126.8785	1.076	2	126.8785	1.157	2	126.8785	1.157	2	126.7468	3.445	16	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PNNO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)3(O)	N(C[6a]C[6a]N[6a])(PNNO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)3(O)	127.2930	1.646	8	127.2930	2.711	8	127.2930	2.711	8	126.7468	3.445	16	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:2:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:N-3:N-3:N-2:	N(C[6a]C[6a]N[6a])(PN3)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)3(NC[6a])	N(C[6a]C[6a]N[6a])(PN3)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)3(NC[6a])	125.5930	1.736	3	125.5930	3.013	3	125.5930	3.013	3	125.5930	3.013	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:4:4:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-4:C-4:O-1:	N(C[6a]C[6a]N[6a])(PCCO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)(CCCH)2(O)	N(C[6a]C[6a]N[6a])(PCCO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(CCCH)2(O)	129.0635	2.074	2	129.0635	4.301	2	129.0635	4.301	2	128.0785	1.762	6	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:4:4:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-4:C-4:S-1:	N(C[6a]C[6a]N[6a])(PCCS)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)(CCCH)2(S)	N(C[6a]C[6a]N[6a])(PCCS)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(CCCH)2(S)	127.4755	1.176	2	127.4755	1.383	2	127.4537	0.693	3	128.0785	1.762	6	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:4:4:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-4:C-4:S-1:	N(C[6a]C[6a]N[6a])(PCCS)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)(CH3)2(S)	N(C[6a]C[6a]N[6a])(PCCS)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,1|C<4>,1|H<1>}	P(NC[6a]H)(CH3)2(S)	127.4100	0.000	1	127.4100	0.000	1	127.4537	0.693	3	128.0785	1.762	6	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:4:4:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:C-4:C-4:Se-1:	N(C[6a]C[6a]N[6a])(PSeCC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)(CCCH)2(Se)	N(C[6a]C[6a]N[6a])(PSeCC)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(CCCH)2(Se)	127.9830	0.000	1	127.9830	0.000	1	127.9830	0.000	1	128.0785	1.762	6	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:1:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-1:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC)(O)2	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC)(O)2	127.6618	0.828	4	127.6618	0.686	4	127.6618	0.686	4	127.6618	0.686	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-2:N-2:Cl-1:	N(C[6a]C[6a]2)(PClNN)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)(NP)2(Cl)	N(C[6a]C[6a]2)(PClNN)(H)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHP){1|C<3>,1|H<1>,1|O<2>}	P(NC[6a]H)(NP)2(Cl)	128.4940	0.242	2	128.4940	0.058	2	128.4940	0.058	2	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:N-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC[6a])(NC)(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])(NC)(O)	125.1910	0.000	1	125.1910	0.000	1	125.1910	0.000	1	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|Cl<1>,1|C<3>,1|H<1>}	P(NC[6a]H)(OC)2(O)	130.8040	0.000	1	130.8040	0.000	1	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)(OC[6a])2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])2(O)	128.3740	0.335	2	128.3740	0.112	2	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(NC[6a]H)(OC[6a])2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])2(O)	123.4050	2.325	2	123.4050	5.405	2	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHP)	P(NC[6a]H)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC)2(O)	128.6950	0.000	1	128.6950	0.000	1	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC)2(O)	128.8710	0.000	1	128.8710	0.000	1	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC[6a])2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|Br<1>,1|C<3>,1|H<1>}	P(NC[6a]H)(OC[6a])2(O)	129.3980	0.000	1	128.6610	0.554	3	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC[6a])2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,1|F<1>,1|H<1>}	P(NC[6a]H)(OC[6a])2(O)	128.6760	0.000	1	128.6610	0.554	3	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC[6a])2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])2(O)	127.9090	0.000	1	128.6610	0.554	3	127.7911	6.568	10	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:S-1:	N(C[6a]C[6a]2)(POOS)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(NC[6a]H)(OC)2(S)	N(C[6a]C[6a]2)(POOS)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC)2(S)	126.2755	0.534	2	126.2755	0.285	2	128.2438	5.269	4	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:S-1:	N(C[6a]C[6a]2)(POOS)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC)2(S)	N(C[6a]C[6a]2)(POOS)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC)2(S)	130.2120	0.163	2	130.2120	0.026	2	128.2438	5.269	4	127.8274	5.220	17	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:2:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-2:O-2:O-2:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHP)	P(NC[6a]H)(NC[6a])(OC[6a])2	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHP){1|H<1>,4|C<3>}	P(NC[6a]H)(NC[6a])(OC[6a])2	122.6270	0.000	1	122.6270	0.000	1	122.6270	0.000	1	123.9910	1.405	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:2:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-2:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(NC[6a]H)(OB)(OC)2	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OB)(OC)2	124.6730	0.139	2	124.6730	0.019	2	124.6730	0.019	2	123.9910	1.405	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:3:2:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:N-3:O-2:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(OC[6a])(NCH)(OSn)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC[6a])(NCH)(OSn)	127.9400	0.000	1	127.9400	0.000	1	127.9400	0.000	1	127.9400	0.000	1	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:4:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-2:C-4:S-1:	N(C[6a]C[6a]2)(PCNS)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(NC[6a])(CH3)(S)	N(C[6a]C[6a]2)(PCNS)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,1|C<4>,1|H<1>}	P(NC[6a]H)(NC[6a])(CH3)(S)	131.4930	0.000	1	131.4930	0.000	1	131.4930	0.000	1	131.4930	0.000	1	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)(NC[6a]H)(OC[6])(O)	N(C[6a]C[6a]2)(PC[6a]OO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(NC[6a]H)(OC[6])(O)	126.8960	0.000	1	126.8960	0.000	1	126.8960	0.000	1	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)2(OC[6a])(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(OC[6a])(O)	125.7375	2.784	2	125.7375	7.750	2	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)2(OP)(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(OP)(O)	123.3727	1.667	4	123.3727	2.779	4	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(NC[6]C)(OC[6a])(O)	126.6650	0.000	1	126.6650	0.000	1	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(OC)(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|O<2>}	P(NC[6a]H)2(OC)(O)	124.9820	0.000	1	124.9820	0.000	1	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(OC[6a])(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,1|C<4>,1|H<1>}	P(NC[6a]H)2(OC[6a])(O)	129.0730	2.516	2	128.1968	7.056	4	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(OC[6a])(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(OC[6a])(O)	127.3205	3.430	2	128.1968	7.056	4	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(OP)(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(OP)(O)	122.9505	1.884	2	122.9505	3.551	2	125.3786	7.887	14	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PN[6]OO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	N(C[6a]C[6a]2)(PN[6]OO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	124.3252	2.115	4	124.3252	4.475	4	124.3252	4.475	4	125.2367	6.795	19	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a,6a]C[6a])(PC[6a]2S)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a,6a]C[6a])(PC[6a]2S)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHP){1|H<1>,3|C<3>}	P(C[6a]C[6a]2)2(NC[6a]H)(S)	127.0610	0.000	1	127.0610	0.000	1	127.0610	0.000	1	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a,6a]C[6a])(PC[6a]2Se)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a,6a]C[6a])(PC[6a]2Se)(H)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NHP){1|H<1>,3|C<3>}	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	127.3830	0.000	1	127.3830	0.000	1	127.3830	0.000	1	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	121.6695	3.712	2	121.6695	13.776	2	124.7249	11.125	9	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]F)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]F)2(NHP){1|C<3>,2|F<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	125.6345	5.673	2	125.6345	32.184	2	124.7249	11.125	9	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	129.1280	0.000	1	125.5832	4.758	5	124.7249	11.125	9	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|N<2>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	125.5535	0.193	2	125.5832	4.758	5	124.7249	11.125	9	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|N<3>,2|C<3>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	123.8405	0.596	2	125.5832	4.758	5	124.7249	11.125	9	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(PC[6a]2S)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a]2)(PC[6a]2S)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(S)	124.7510	0.000	1	124.7510	0.000	1	125.3755	0.780	2	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(PC[6a]2S)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(S)	N(C[6a]C[6a]2)(PC[6a]2S)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(NC[6a]H)(S)	126.0000	0.000	1	126.0000	0.000	1	125.3755	0.780	2	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	129.5810	0.000	1	129.5810	0.000	1	127.9917	5.705	3	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	125.2450	0.000	1	125.2450	0.000	1	127.9917	5.705	3	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	N(C[6a]C[6a]2)(PC[6a]2Se)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(Se)	129.1490	0.000	1	129.1490	0.000	1	127.9917	5.705	3	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHP)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	N(C[6a]C[6a]2)(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHP){1|C<3>,1|H<1>}	P(C[6a]C[6a]2)(NC[6a]H)2(O)	126.2870	4.680	2	126.2870	21.899	2	127.0742	6.206	6	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)(NC[6a]H)(NCH)(O)	N(C[6a]C[6a]2)(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(NC[6a]H)(NCH)(O)	127.8390	1.194	2	127.8390	1.425	2	127.0742	6.206	6	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)(NC[6a]H)2(O)	N(C[6a]C[6a]2)(PC[6a]NO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|N<2>,2|H<1>}	P(C[6a]C[6a]2)(NC[6a]H)2(O)	127.0965	2.302	2	127.0965	5.298	2	127.0742	6.206	6	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(NHP)	P(NC[6a]H)3(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(NHP){2|C<3>}	P(NC[6a]H)3(O)	126.2635	0.025	2	126.2635	0.001	2	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)2(NCC)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NCC)(O)	125.3515	0.421	2	125.3515	0.177	2	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP)	P(NC[6a]H)2(NCH)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NCH)(O)	125.3325	2.551	2	125.3325	6.505	2	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHP)	P(NC[6a]H)3(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHP){1|C<3>,1|H<1>}	P(NC[6a]H)3(O)	127.6563	1.772	3	127.6563	3.139	3	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(NCC)2(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(NCC)2(O)	125.7810	0.000	1	125.7810	0.000	1	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(NCH)2(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(NCH)2(O)	127.8020	0.000	1	127.8020	0.000	1	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(NC[6]C)(NC[6]H)(O)	128.5447	0.263	3	128.5447	0.069	3	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(NCC)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NCC)(O)	126.2560	1.966	2	126.2560	3.864	2	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(NCH)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NCH)(O)	125.2485	2.835	6	125.2485	8.036	6	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(NC[6a]P)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NC[6a]P)(O)	126.7384	1.579	5	126.7384	2.495	5	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)3(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)3(O)	127.1758	1.208	6	126.8096	2.002	9	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)3(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|N<2>,2|H<1>}	P(NC[6a]H)3(O)	126.0770	1.776	3	126.8096	2.002	9	126.5295	3.372	36	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:S-1:	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(NHP)	P(NC[6a]H)3(S)	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(NHP){2|C<3>}	P(NC[6a]H)3(S)	126.8673	1.848	3	126.8673	3.415	3	127.4164	2.609	11	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:S-1:	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHP)	P(NC[6a]H)3(S)	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHP){1|C<3>,1|H<1>}	P(NC[6a]H)3(S)	127.1297	2.440	3	127.1297	5.956	3	127.4164	2.609	11	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:S-1:	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)3(S)	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,1|C<4>,1|H<1>}	P(NC[6a]H)3(S)	127.9178	1.111	5	127.9178	1.235	5	127.4164	2.609	11	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:Se-1:	N(C[6a]C[6a]2)(PSeNN)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)3(Se)	N(C[6a]C[6a]2)(PSeNN)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)3(Se)	127.5100	1.167	3	127.5100	1.361	3	127.5100	1.361	3	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:N[6]-3:N-3:O-1:	N(C[6a]C[6a]2)(PN[6]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(N[6]C[6]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PN[6]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(N[6]C[6]2)2(NC[6a]H)(O)	127.5954	0.611	5	127.5954	0.374	5	127.5954	0.374	5	126.6401	4.447	77	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:2:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-2:	N(C[6a]C[6a]2)(PC[6a]2S)(H)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(SPd)	N(C[6a]C[6a]2)(PC[6a]2S)(H)	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(NHP){1|H<1>,2|C<3>}	P(C[6a]C[6a]2)2(NC[6a]H)(SPd)	129.1080	0.000	1	129.1080	0.000	1	129.1080	0.000	1	127.0343	4.734	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:2:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:N-2:	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]Li)(NC[6a]H)2(NC[6a])	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]Li)(NC[6a]H)2(NC[6a])	125.9975	1.737	2	125.9975	3.018	2	125.9975	3.018	2	127.0343	4.734	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(PC[6a]3)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(NC[6a]H)	N(C[6a]C[6a]2)(PC[6a]3)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)2(NC[6a]H)	125.6200	0.000	1	125.6200	0.000	1	125.9585	0.229	2	123.1577	5.498	7	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(PC[6a]3)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)3(NC[6a]H)	N(C[6a]C[6a]2)(PC[6a]3)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(NC[6a]H)	126.2970	0.000	1	126.2970	0.000	1	125.9585	0.229	2	123.1577	5.498	7	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(CCP)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(CCP)	120.8840	0.000	1	120.8840	0.000	1	120.8840	0.000	1	123.1577	5.498	7	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:N-3:	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHP)	P(NC[6a]H)4	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHP){1|H<1>,6|C<3>}	P(NC[6a]H)4	121.6907	1.465	3	121.6907	2.145	3	122.3257	3.043	4	123.1577	5.498	7	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:N-3:	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHP)	P(NC[6a]H)4	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHP){1|H<1>,4|C<3>}	P(NC[6a]H)4	124.2310	0.000	1	124.2310	0.000	1	122.3257	3.043	4	123.1577	5.498	7	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:4:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	126.8715	0.616	2	126.8715	0.379	2	126.7790	0.416	4	126.7790	0.416	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:4:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(CHHP)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(CHHP)	127.3320	0.000	1	127.3320	0.000	1	126.7790	0.416	4	126.7790	0.416	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:4:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(CH3)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(CH3)	126.0410	0.000	1	126.0410	0.000	1	126.7790	0.416	4	126.7790	0.416	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:4:4:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:C-4:C-4:	N(C[6a]C[6a]2)(PC[6a]CC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHP)	P(C[6a]C[6a]2)(NC[6a]H)(CH3)2	N(C[6a]C[6a]2)(PC[6a]CC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(NC[6a]H)(CH3)2	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:3:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:N-3:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(NCH)	C[6a](C[6a]C[6a]H)2(NNP)	P(NC[6a]N)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(NCH)	C[6a](C[6a]C[6a]H)2(NNP){1|C<3>,2|H<1>}	P(NC[6a]N)(OC)2(O)	124.0310	0.000	1	124.0310	0.000	1	124.0310	0.000	1	124.0310	0.000	1	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:3:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:C-3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(PC[6a]3)(COO)	C[6a](C[6a]C[6a]H)2(NCP)	P(C[6a]C[6a]2)3(NC[6a]C)	N(C[6a]C[6a]2)(PC[6a]3)(COO)	C[6a](C[6a]C[6a]H)2(NCP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(NC[6a]C)	124.6460	0.000	1	124.6460	0.000	1	124.6460	0.000	1	124.6460	0.000	1	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:3:	3:3:3:	3:3:4:4:	C[6a]-3:P-4:B-3:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:N-3:C-4:C-4:	N(C[6a]C[6a]2)(PC[5a]CC)(BC[6a]Rh)	C[6a](C[6a]C[6a]H)2(NBP)	P(C[5a]C[5a]N[5a])(NC[6a]B)(CCCH)2	N(C[6a]C[6a]2)(PC[5a]CC)(BC[6a]Rh)	C[6a](C[6a]C[6a]H)2(NBP){1|C<3>,2|H<1>}	P(C[5a]C[5a]N[5a])(NC[6a]B)(CCCH)2	114.5815	0.926	2	114.5815	0.857	2	114.5815	0.857	2	114.5815	0.857	2	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:S-1:	N(C[6a]C[6a]2)(POOS)2	C[6a](C[6a]C[6a]H)2(NPP)	P(NC[6a]P)(OC)2(S)	N(C[6a]C[6a]2)(POOS)2	C[6a](C[6a]C[6a]H)2(NPP){1|C<3>,2|H<1>}	P(NC[6a]P)(OC)2(S)	116.0955	2.980	2	116.0955	8.883	2	116.0955	8.883	2	116.2600	6.332	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:Se-1:	N(C[6a]C[6a]2)(PSeOO)2	C[6a](C[6a]C[6a]H)2(NPP)	P(NC[6a]P)(OC)2(Se)	N(C[6a]C[6a]2)(PSeOO)2	C[6a](C[6a]C[6a]H)2(NPP){1|C<3>,2|H<1>}	P(NC[6a]P)(OC)2(Se)	116.4245	3.163	2	116.4245	10.004	2	116.4245	10.004	2	116.2600	6.332	4	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(NCP)	P(C[6a]C[6a]2)2(NC[6a]C)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(NCP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]C)(O)	123.3600	0.000	1	123.3600	0.000	1	123.3600	0.000	1	118.5840	7.985	13	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:C-4:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(CH3)	C[6a](C[6a]C[6a]H)2(NCP)	P(NC[6a]C)2(NCH)(O)	N(C[6a]C[6a]2)(PNNO)(CH3)	C[6a](C[6a]C[6a]H)2(NCP){1|C<3>,2|H<1>}	P(NC[6a]C)2(NCH)(O)	121.1710	1.024	4	121.1710	1.048	4	121.1710	1.048	4	118.5840	7.985	13	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-1:	N(C[6a]C[6a]2)(PC[6a]2S)2	C[6a](C[6a]C[6a]H)2(NPP)	P(C[6a]C[6a]2)2(NC[6a]P)(S)	N(C[6a]C[6a]2)(PC[6a]2S)2	C[6a](C[6a]C[6a]H)2(NPP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]P)(S)	116.2610	0.554	2	116.2610	0.307	2	116.2610	0.307	2	118.5840	7.985	13	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:Se-1:	N(C[6a]C[6a]2)(PC[6a]2Se)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NPP)	P(C[6a]C[6a]2)2(NC[6a]P)(Se)	N(C[6a]C[6a]2)(PC[6a]2Se)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NPP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]P)(Se)	117.3185	2.693	2	117.3185	7.254	2	117.3185	7.254	2	118.5840	7.985	13	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)2	C[6a](C[6a]C[6a]H)2(NPP)	P(NC[6a]H)2(NC[6a]P)(O)	N(C[6a]C[6a]2)(PNNO)2	C[6a](C[6a]C[6a]H)2(NPP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NC[6a]P)(O)	116.5973	1.384	4	116.5973	1.916	4	116.5973	1.916	4	118.5840	7.985	13	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:2:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-2:	N(C[6a]C[6a]2)(PC[6a]2Ni)(PC[6a]2S)	C[6a](C[6a]C[6a]H)2(NPP)	P(C[6a]C[6a]2)2(NC[6a]P)(SNi)	N(C[6a]C[6a]2)(PC[6a]2Ni)(PC[6a]2S)	C[6a](C[6a]C[6a]H)2(NPP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]P)(SNi)	118.7060	1.322	2	118.7060	1.748	2	119.0363	1.202	3	119.0363	1.202	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:2:	C[6a]-3:P-4:P-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:S-2:	N(C[6a]C[6a]2)(PC[6a]2Pd)(PC[6a]2S)	C[6a](C[6a]C[6a]H)2(NPP)	P(C[6a]C[6a]2)2(NC[6a]P)(SPd)	N(C[6a]C[6a]2)(PC[6a]2Pd)(PC[6a]2S)	C[6a](C[6a]C[6a]H)2(NPP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]P)(SPd)	119.6970	0.000	1	119.6970	0.000	1	119.0363	1.202	3	119.0363	1.202	3	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	3:4:4:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:C-4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(PC[6a]2C)(CH3)	C[6a](C[6a]C[6a]H)2(NCP)	P(C[6a]C[6a]2)2(NC[6a]C)(CHP)	N(C[6a]C[6a]2)(PC[6a]2C)(CH3)	C[6a](C[6a]C[6a]H)2(NCP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]C)(CHP)	122.9320	0.223	2	122.9320	0.050	2	122.9320	0.050	2	122.9320	0.050	2	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP2_SP2_SP3	N	C[6a]	P	4:3:1:	3:3:3:	3:3:3:3:	P-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:C[5]-3:N-3:	N(PC[6a]2C[5])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[6a]H)	N(PC[6a]2C[5])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(C[5]C[5]2)(NC[6a]H)	125.6040	0.000	1	125.6040	0.000	1	125.6040	0.000	1	125.6040	0.000	1	125.2196	13.773	198	125.2196	13.773	198
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:2:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:N[6a]-2:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]N[6a])(PNNO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP)	P(NC[6a]H)3(O)	N(C[6a]C[6a]N[6a])(PNNO)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)3(O)	126.7750	0.363	2	126.7750	0.132	2	126.7750	0.132	2	126.7750	0.132	2	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-1:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(NC[6a]H)(OC)2(O)	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OC)2(O)	121.5490	0.000	1	121.5490	0.000	1	121.5490	0.000	1	121.5490	0.000	1	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:2:2:2:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:O-2:O-2:O-2:	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(NC[6a]H)(OB)(OC)2	N(C[6a]C[6a]2)(PO3)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)(OB)(OC)2	123.3150	0.955	2	123.3150	0.911	2	123.3150	0.911	2	123.3150	0.911	2	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(OC)(O)	N(C[6a]C[6a]2)(PNOO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|O<2>}	P(NC[6a]H)2(OC)(O)	129.3380	0.000	1	129.3380	0.000	1	129.3380	0.000	1	127.4205	7.354	2	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:2:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N[6]-3:N-3:O-2:O-1:	N(C[6a]C[6a]2)(PN[6]OO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	N(C[6a]C[6a]2)(PN[6]OO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(N[6]C[6]2)(NC[6a]H)(OC[6a])(O)	125.5030	0.000	1	125.5030	0.000	1	125.5030	0.000	1	127.4205	7.354	2	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:O-1:	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(O)	N(C[6a]C[6a]2)(PC[6a]2O)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|N<3>,2|C<3>}	P(C[6a]C[6a]2)2(NC[6a]H)(O)	125.1222	1.846	8	125.1222	3.407	8	125.1222	3.407	8	125.5092	2.595	12	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:O-1:	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)2(NC[6a]P)(O)	N(C[6a]C[6a]2)(PNNO)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,2|H<1>}	P(NC[6a]H)2(NC[6a]P)(O)	126.3380	0.733	3	126.3380	0.537	3	126.3380	0.537	3	125.5092	2.595	12	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:1:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:S-1:	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a]H)2(NHP)	P(NC[6a]H)3(S)	N(C[6a]C[6a]2)(PNNS)(H)	C[6a](C[6a]C[6a]H)2(NHP){1|C<3>,1|C<4>,1|H<1>}	P(NC[6a]H)3(S)	126.1180	0.000	1	126.1180	0.000	1	126.1180	0.000	1	125.5092	2.595	12	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-3:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[6a]2)2(NC[6a]H)(CBiP)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)2(NC[6a]H)(CBiP)	124.4200	0.000	1	124.4200	0.000	1	124.4200	0.000	1	120.2154	6.227	5	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:N-3:	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHP)	P(NC[6a]H)4	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHP){1|H<1>,6|C<3>}	P(NC[6a]H)4	119.8900	0.000	1	119.8900	0.000	1	119.1642	0.937	4	120.2154	6.227	5	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	N-3:N-3:N-3:N-3:	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHP)	P(NC[6a]H)4	N(C[6a]C[6a]2)(PN3)(H)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NHP){1|H<1>,4|C<3>}	P(NC[6a]H)4	118.9223	1.027	3	118.9223	1.054	3	119.1642	0.937	4	120.2154	6.227	5	124.3372	8.507	25	124.3372	8.507	25
956	643	992	0:SP3_SP2_SP3	N	C[6a]	P	3:4:1:	3:3:3:	3:3:3:4:	C[6a]-3:P-4:H-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]C)2(NHP)	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	N(C[6a]C[6a]2)(PC[6a]2C)(H)	C[6a](C[6a]C[6a]C)2(NHP){1|C<3>,2|H<1>}	P(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	124.6740	0.000	1	124.6740	0.000	1	124.6740	0.000	1	124.6740	0.000	1	124.3372	8.507	25	124.3372	8.507	25
956	643	996	0:SP2_SP2_SP3	N	C[6a]	Si[4,5]	4:3:1:	3:3:3:	4:4:3:3:	Si[4,5]-4:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-3:	C[4,5]-4:C[4,5]-4:N[5]-3:N-3:	N(Si[4,5]C[4,5]2N[5])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)2(NSi[4,5]H)	Si[4,5](C[4,5]C[4,5]C[5]C)2(N[5]C[6a]C[5])(NC[6a]H)	N(Si[4,5]C[4,5]2N[5])(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)2(NSi[4,5]H){1|C<3>,2|H<1>}	Si[4,5](C[4,5]C[4,5]C[5]C)2(N[5]C[6a]C[5])(NC[6a]H){1|H<1>,2|C<4>,5|C<3>}	137.1730	0.000	1	137.1730	0.000	1	137.1730	0.000	1	137.1730	0.000	1	137.1730	0.000	1	123.6925	69.541	8
956	643	996	0:SP2_SP2_SP3	N	C[6a]	Si[4]	4:3:3:	3:3:3:	3:3:3:2:	Si[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N-3:	N[4]-3:N[4]-3:N-3:N-2:	N(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(NC[6a]Si[4])	Si[4](N[4]C[4]C)2(NC[6a]2)(NC[3x6])	N(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(NC[6a]Si[4]){1|C<3>,2|H<1>}	Si[4](N[4]C[4]C)2(NC[6a]2)(NC[3x6]){1|C<3>}	122.1260	5.313	2	122.1260	28.230	2	122.3748	19.818	4	122.3748	19.818	4	121.7667	46.517	7	123.6925	69.541	8
956	643	996	0:SP2_SP2_SP3	N	C[6a]	Si[4]	4:3:3:	3:3:3:	3:3:3:2:	Si[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N-3:	N[4]-3:N[4]-3:N-3:N-2:	N(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(NC[6a]Si[4])	Si[4](N[4]C[4]C)2(NC[6a]2)(NSi)	N(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(NC[6a]Si[4]){1|C<3>,2|H<1>}	Si[4](N[4]C[4]C)2(NC[6a]2)(NSi){1|C<3>}	122.6235	5.566	2	122.6235	30.976	2	122.3748	19.818	4	122.3748	19.818	4	121.7667	46.517	7	123.6925	69.541	8
956	643	996	0:SP2_SP2_SP3	N	C[6a]	Si[4]	4:3:3:	3:3:3:	3:3:3:3:	Si[4]-4:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:N-3:	N[4]-3:N[4]-3:N-3:Ge-3:	N(Si[4]N[4]2Ge)(C[6a]C[6a]2)(PC[6a]2)	C[6a](C[6a]C[6a]C)2(NSi[4]P)	Si[4](N[4]C[4]C)2(NC[6a]P)(GeCl2)	N(Si[4]N[4]2Ge)(C[6a]C[6a]2)(PC[6a]2)	C[6a](C[6a]C[6a]C)2(NSi[4]P){1|C<3>,2|H<1>}	Si[4](N[4]C[4]C)2(NC[6a]P)(GeCl2){1|C<3>}	132.9550	0.000	1	132.9550	0.000	1	132.9550	0.000	1	132.9550	0.000	1	121.7667	46.517	7	123.6925	69.541	8
956	643	996	0:SP2_SP2_SP3	N	C[6a]	Si[4]	4:3:4:	3:3:3:	4:4:3:1:	Si[4]-4:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:N-3:	C[4,6]-4:Si[4]-4:N-3:Br-1:	N(Si[4]C[4,6]Si[4]Br)(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi[4]Si)	Si[4](C[4,6]C[4,6]C[6]H)(Si[4]C[4,6]BrN)(NC[6a]Si)(Br)	N(Si[4]C[4,6]Si[4]Br)(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi[4]Si){1|C<3>,2|H<1>}	Si[4](C[4,6]C[4,6]C[6]H)(Si[4]C[4,6]BrN)(NC[6a]Si)(Br){2|C<3>,2|H<1>}	114.6140	0.000	1	114.6140	0.000	1	114.9565	0.235	2	114.9565	0.235	2	121.7667	46.517	7	123.6925	69.541	8
956	643	996	0:SP2_SP2_SP3	N	C[6a]	Si[4]	4:3:4:	3:3:3:	4:4:3:1:	Si[4]-4:C[6a]-3:Si-4:	C[6a]-3:C[6a]-3:N-3:	C[4,6]-4:Si[4]-4:N-3:Br-1:	N(Si[4]C[4,6]Si[4]Br)(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi[4]Si)	Si[4](C[4,6]C[6,6a]C[4,6]H)(Si[4]C[4,6]BrN)(NC[6a]Si)(Br)	N(Si[4]C[4,6]Si[4]Br)(C[6a]C[6a]2)(SiC3)	C[6a](C[6a]C[6a]C)2(NSi[4]Si){1|C<3>,2|H<1>}	Si[4](C[4,6]C[6,6a]C[4,6]H)(Si[4]C[4,6]BrN)(NC[6a]Si)(Br){1|H<1>,3|C<3>}	115.2990	0.000	1	115.2990	0.000	1	114.9565	0.235	2	114.9565	0.235	2	121.7667	46.517	7	123.6925	69.541	8
956	658	658	0:SP3_SP3_SP3	N	Si[6]	Si[6]	4:4:1:	3:3:3:4:	3:3:3:4:	Si[6]-4:Si[6]-4:H-1:	N[6]-3:N[6]-3:N-3:C-4:	N[6]-3:N[6]-3:N-3:C-4:	N(Si[6]N[6]2C)2(H)	Si[6](N[6]Si[6,6]H)2(NSi[6]H)(CH3)	Si[6](N[6]Si[6]H)2(NSi[6]H)(CH3)	N(Si[6]N[6]2C)2(H)	Si[6](N[6]Si[6,6]H)2(NSi[6]H)(CH3){2|C<4>,3|N<3>}	Si[6](N[6]Si[6]H)2(NSi[6]H)(CH3){2|C<4>,3|N<3>}	133.8980	0.000	1	133.8980	0.000	1	133.8980	0.000	1	133.8980	0.000	1	133.8980	0.000	1	133.8980	0.000	1
956	658	880	0:SP2_SP3_SP3	N	Si[6]	Si	4:3:4:	3:4:3:1:	3:4:4:4:	Si[6]-4:C[6a]-3:Si-4:	B[5a,6]-3:C[6]-4:N-3:H-1:	N-3:C-4:C-4:C-4:	N(Si[6]B[5a,6]C[6]H)(C[6a]C[6a]2)(SiC3)	Si[6](B[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]CC)(NC[6a]Si)(H)	Si(NC[6a]Si[6])(CH3)3	N(Si[6]B[5a,6]C[6]H)(C[6a]C[6a]2)(SiC3)	Si[6](B[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]CC)(NC[6a]Si)(H){5|C<3>}	Si(NC[6a]Si[6])(CH3)3	125.2020	0.000	1	125.2020	0.000	1	125.2020	0.000	1	125.2020	0.000	1	121.7257	10.057	3	121.7257	10.057	3
956	658	880	0:SP2_SP3_SP3	N	Si[6]	Si	4:4:4:	4:4:3:4:	3:4:4:4:	Si[6]-4:Si-4:Si-4:	Si[6]-4:Si[6]-4:N-3:C-4:	N-3:C-4:C-4:C-4:	N(Si[6]Si[6]2C)(SiC3)2	Si[6](Si[6]Si[6]CC)2(NSi2)(CH3)	Si(NSi[6]Si)(CH3)3	N(Si[6]Si[6]2C)(SiC3)2	Si[6](Si[6]Si[6]CC)2(NSi2)(CH3){1|Si<4>,4|C<4>}	Si(NSi[6]Si)(CH3)3	119.9875	1.409	2	119.9875	1.986	2	119.9875	1.986	2	119.9875	1.986	2	121.7257	10.057	3	121.7257	10.057	3
956	658	930	0:SP2_SP2_SP3	N	Si[6]	C	4:3:4:	4:3:2:3:	3:3:2:	Si[6]-4:C-3:C-4:	Si[3,6]-4:C[6a]-3:O[6]-2:N-3:	C[6a]-3:N-3:N-2:	N(Si[6]Si[3,6]C[6a]O[6])(CC[6a]N)(CC3)	Si[6](Si[3,6]Si[3,4]O[3]O[6])(C[6a]C[6,6a]C[6a])(O[6]Si[3,6])(NCC)	C(C[6a]C[6a]2)(NSi[6]C)(NC)	N(Si[6]Si[3,6]C[6a]O[6])(CC[6a]N)(CC3)	Si[6](Si[3,6]Si[3,4]O[3]O[6])(C[6a]C[6,6a]C[6a])(O[6]Si[3,6])(NCC){1|Si<4>,1|Si<5>,1|H<1>,2|N<3>,2|O<2>,3|C<3>}	C(C[6a]C[6a]2)(NSi[6]C)(NC)	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1
956	658	951	0:SP2_SP-NON_SP3	N	Si[6]	H	4:1:1:	3:3:3:1:	3:	Si[6]-4:H-1:H-1:	N[6]-3:N[6]-3:N-3:Br-1:	N-3:	N(Si[6]N[6]2Br)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)(Br)	H(NSi[6]H)	N(Si[6]N[6]2Br)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)(Br){1|C<4>,6|C<3>}	H(NSi[6]H)	120.9025	5.328	2	120.9025	28.388	2	120.9025	28.388	2	119.1540	14.076	4	117.3068	17.100	12	117.3068	17.100	12
956	658	951	0:SP2_SP-NON_SP3	N	Si[6]	H	4:1:1:	3:3:3:1:	3:	Si[6]-4:H-1:H-1:	N[6]-3:N[6]-3:N-3:H-1:	N-3:	N(Si[6]N[6]2H)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)(H)	H(NSi[6]H)	N(Si[6]N[6]2H)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)(H){1|C<4>,6|C<3>}	H(NSi[6]H)	117.4055	1.269	2	117.4055	1.611	2	117.4055	1.611	2	119.1540	14.076	4	117.3068	17.100	12	117.3068	17.100	12
956	658	951	0:SP2_SP-NON_SP3	N	Si[6]	H	4:1:1:	3:3:3:3:	3:	Si[6]-4:H-1:H-1:	C[6a]-3:N[6]-3:N[6]-3:N-3:	N-3:	N(Si[6]C[6a]N[6]2)(H)2	Si[6](C[6a]C[6a]N[6a])(N[6]C[6a]C[6])2(NHH)	H(NSi[6]H)	N(Si[6]C[6a]N[6]2)(H)2	Si[6](C[6a]C[6a]N[6a])(N[6]C[6a]C[6])2(NHH){1|C<4>,1|H<1>,8|C<3>}	H(NSi[6]H)	117.6693	5.163	4	117.6693	26.657	4	117.6693	26.657	4	117.6693	26.657	4	117.3068	17.100	12	117.3068	17.100	12
956	658	951	0:SP2_SP-NON_SP3	N	Si[6]	H	4:3:1:	3:3:3:1:	3:	Si[6]-4:N-3:H-1:	N[6]-3:N[6]-3:N-3:H-1:	N-3:	N(Si[6]N[6]2H)(NHH)(H)	Si[6](N[6]C[6a]C[6])2(NHN)(H)	H(NSi[6]N)	N(Si[6]N[6]2H)(NHH)(H)	Si[6](N[6]C[6a]C[6])2(NHN)(H){1|C<4>,6|C<3>}	H(NSi[6]N)	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	117.3068	17.100	12	117.3068	17.100	12
956	658	951	0:SP2_SP-NON_SP3	N	Si[6]	H	4:4:1:	2:2:3:3:	3:	Si[6]-4:C-4:H-1:	O[6]-2:O[6]-2:N-3:N-3:	N-3:	N(Si[6]O[6]2N)(CC3)(H)	Si[6](O[6]Si[6])2(NCH)2	H(NSi[6]C)	N(Si[6]O[6]2N)(CC3)(H)	Si[6](O[6]Si[6])2(NCH)2{1|O<2>,4|C<3>}	H(NSi[6]C)	113.9380	1.287	2	113.9380	1.656	2	113.9380	1.656	2	113.9380	1.656	2	117.3068	17.100	12	117.3068	17.100	12
956	658	951	0:SP2_SP-NON_SP3	N	Si[6]	H	4:4:1:	3:3:3:1:	3:	Si[6]-4:C-4:H-1:	N[6]-3:N[6]-3:N-3:H-1:	N-3:	N(Si[6]N[6]2H)(CC3)(H)	Si[6](N[6]C[6a]C[6])2(NCH)(H)	H(NSi[6]C)	N(Si[6]N[6]2H)(CC3)(H)	Si[6](N[6]C[6a]C[6])2(NCH)(H){2|N<3>,5|C<3>}	H(NSi[6]C)	112.7090	0.000	1	112.7090	0.000	1	112.7090	0.000	1	112.7090	0.000	1	117.3068	17.100	12	117.3068	17.100	12
956	658	951	0:SP3_SP-NON_SP3	N	Si[6]	H	4:1:1:	3:3:3:1:	3:	Si[6]-4:H-1:H-1:	N[6]-3:N[6]-3:N-3:Br-1:	N-3:	N(Si[6]N[6]2Br)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)(Br)	H(NSi[6]H)	N(Si[6]N[6]2Br)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)(Br){1|C<4>,6|C<3>}	H(NSi[6]H)	124.5210	1.353	2	124.5210	1.832	2	124.5210	1.832	2	124.5210	1.832	2	119.1416	19.601	8	119.1416	19.601	8
956	658	951	0:SP3_SP-NON_SP3	N	Si[6]	H	4:1:1:	3:3:3:3:	3:	Si[6]-4:H-1:H-1:	N[6]-3:N[6]-3:N-3:N-3:	N-3:	N(Si[6]N[6]2N)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)2	H(NSi[6]H)	N(Si[6]N[6]2N)(H)2	Si[6](N[6]C[6a]C[6])2(NHH)2{1|C<4>,6|C<3>}	H(NSi[6]H)	119.4973	0.966	4	119.4973	0.934	4	119.4973	0.934	4	119.4973	0.934	4	119.1416	19.601	8	119.1416	19.601	8
956	658	951	0:SP3_SP-NON_SP3	N	Si[6]	H	4:4:1:	3:3:3:4:	3:	Si[6]-4:Si[6]-4:H-1:	N[6]-3:N[6]-3:N-3:C-4:	N-3:	N(Si[6]N[6]2C)2(H)	Si[6](N[6]Si[6,6]H)2(NSi[6]H)(CH3)	H(NSi[6]2)	N(Si[6]N[6]2C)2(H)	Si[6](N[6]Si[6,6]H)2(NSi[6]H)(CH3){2|C<4>,3|N<3>}	H(NSi[6]2)	113.0830	0.000	1	113.0830	0.000	1	113.0510	0.002	2	113.0510	0.002	2	119.1416	19.601	8	119.1416	19.601	8
956	658	951	0:SP3_SP-NON_SP3	N	Si[6]	H	4:4:1:	3:3:3:4:	3:	Si[6]-4:Si[6]-4:H-1:	N[6]-3:N[6]-3:N-3:C-4:	N-3:	N(Si[6]N[6]2C)2(H)	Si[6](N[6]Si[6]H)2(NSi[6]H)(CH3)	H(NSi[6]2)	N(Si[6]N[6]2C)2(H)	Si[6](N[6]Si[6]H)2(NSi[6]H)(CH3){2|C<4>,3|N<3>}	H(NSi[6]2)	113.0190	0.000	1	113.0190	0.000	1	113.0510	0.002	2	113.0510	0.002	2	119.1416	19.601	8	119.1416	19.601	8
956	658	956	0:SP2_SP3_SP3	N	Si[6]	N	4:3:1:	3:3:3:1:	3:1:1:	Si[6]-4:N-3:H-1:	N[6]-3:N[6]-3:N-3:H-1:	N-3:H-1:H-1:	N(Si[6]N[6]2H)(NHH)(H)	Si[6](N[6]C[6a]C[6])2(NHN)(H)	N(NSi[6]H)(H)2	N(Si[6]N[6]2H)(NHH)(H)	Si[6](N[6]C[6a]C[6])2(NHN)(H){1|C<4>,6|C<3>}	N(NSi[6]H)(H)2	120.2340	0.000	1	120.2340	0.000	1	120.2340	0.000	1	120.2340	0.000	1	120.2340	0.000	1	120.2340	0.000	1
956	670	880	0:SP2_SP2_SP3	N	Ge	Si	3:3:4:	3:4:1:	3:4:4:4:	C[6a]-3:Ge-3:Si-4:	N-3:Ge-4:H-1:	N-3:C-4:C-4:C-4:	N(C[6a]C[6a]2)(GeGeH)(SiC3)	Ge(NC[6a]Si)(GeHHN)(H)	Si(NC[6a]Ge)(CH3)3	N(C[6a]C[6a]2)(GeGeH)(SiC3)	Ge(NC[6a]Si)(GeHHN)(H)	Si(NC[6a]Ge)(CH3)3	126.4930	0.000	1	126.4930	0.000	1	126.4930	0.000	1	126.4930	0.000	1	119.1485	107.883	2	119.1485	107.883	2
956	670	880	0:SP2_SP2_SP3	N	Ge	Si	4:3:4:	3:1:1:	3:4:4:4:	Si[4]-4:Ge-3:Si-4:	N-3:Cl-1:Cl-1:	N-3:C-4:C-4:C-4:	N(Si[4]N[4]2Cl)(GeCl2)(SiC3)	Ge(NSi[4]Si)(Cl)2	Si(NSi[4]Ge)(CH3)3	N(Si[4]N[4]2Cl)(GeCl2)(SiC3)	Ge(NSi[4]Si)(Cl)2	Si(NSi[4]Ge)(CH3)3	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	119.1485	107.883	2	119.1485	107.883	2
956	670	951	0:SP3_SP-NON_SP2	N	Ge	H	3:1:1:	2:2:3:	3:	Ge-3:H-1:H-1:	O-2:O-2:N-3:	N-3:	N(GeOO)(H)2	Ge(OC[6a])2(NHH)	H(NGeH)	N(GeOO)(H)2	Ge(OC[6a])2(NHH)	H(NGeH)	114.7005	3.259	2	114.7005	10.621	2	114.7005	10.621	2	114.7005	10.621	2	114.7005	10.621	2	114.7005	10.621	2
956	670	996	0:SP2_SP2_SP3	N	Ge	Si[4]	4:3:4:	3:1:1:	3:3:3:1:	Si[4]-4:Ge-3:Si-4:	N-3:Cl-1:Cl-1:	N[4]-3:N[4]-3:N-3:Cl-1:	N(Si[4]N[4]2Cl)(GeCl2)(SiC3)	Ge(NSi[4]Si)(Cl)2	Si[4](N[4]C[4]C)2(NGeSi)(Cl)	N(Si[4]N[4]2Cl)(GeCl2)(SiC3)	Ge(NSi[4]Si)(Cl)2	Si[4](N[4]C[4]C)2(NGeSi)(Cl){1|C<3>}	124.2230	0.000	1	124.2230	0.000	1	124.2230	0.000	1	124.2230	0.000	1	124.2230	0.000	1	124.2230	0.000	1
956	679	679	0:SP2_SP3_SP3	N	B[5a]	B[5a]	4:4:4:	3:3:4:3:	3:3:4:3:	B[5a]-4:B[5a]-4:Si-4:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	N(B[5a]N[5a,6a]2C[5])2(SiC3)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si)	N(B[5a]N[5a,6a]2C[5])2(SiC3)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si){2|C<4>,4|C<3>,4|H<1>}	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si){2|C<4>,4|C<3>,4|H<1>}	123.9490	0.000	1	123.9490	0.000	1	123.9490	0.000	1	123.9490	0.000	1	123.9490	0.000	1	123.9490	0.000	1
956	679	880	0:SP2_SP3_SP3	N	B[5a]	Si	4:4:4:	3:3:4:3:	3:4:4:4:	B[5a]-4:B[5a]-4:Si-4:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	N-3:C-4:C-4:C-4:	N(B[5a]N[5a,6a]2C[5])2(SiC3)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si)	Si(NB[5a]2)(CH3)3	N(B[5a]N[5a,6a]2C[5])2(SiC3)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NB[5a]Si){2|C<4>,4|C<3>,4|H<1>}	Si(NB[5a]2)(CH3)3	117.9730	0.875	2	117.9730	0.766	2	117.9730	0.766	2	117.9730	0.766	2	117.9730	0.766	2	117.9730	0.766	2
956	679	951	0:SP2_SP-NON_SP3	N	B[5a]	H	4:3:1:	3:3:4:3:	3:	B[5a]-4:C[6a]-3:H-1:	N[5a,6a]-3:N[5a,6]-3:C[5]-4:N-3:	N-3:	N(B[5a]N[5a,6a]N[5a,6]C[5])(C[6a]C[6a]2)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H)	H(NB[5a]C[6a])	N(B[5a]N[5a,6a]N[5a,6]C[5])(C[6a]C[6a]2)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	H(NB[5a]C[6a])	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	113.5630	6.545	2	113.5630	6.545	2	113.5630	6.545	2
956	679	951	0:SP2_SP-NON_SP3	N	B[5a]	H	4:3:1:	3:3:4:3:	3:	B[5a]-4:C[6a]-3:H-1:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	N-3:	N(B[5a]N[5a,6a]2C[5])(C[6a]C[6a]2)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NC[6a]H)	H(NB[5a]C[6a])	N(B[5a]N[5a,6a]2C[5])(C[6a]C[6a]2)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	H(NB[5a]C[6a])	115.3720	0.000	1	115.3720	0.000	1	115.3720	0.000	1	113.5630	6.545	2	113.5630	6.545	2	113.5630	6.545	2
956	679	951	0:SP3_SP-NON_SP3	N	B[5a]	H	4:3:1:	3:3:4:3:	3:	B[5a]-4:C[6a]-3:H-1:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	N-3:	N(B[5a]N[5a,6a]2C[5])(C[6a]C[6a]2)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NC[6a]H)	H(NB[5a]C[6a])	N(B[5a]N[5a,6a]2C[5])(C[6a]C[6a]2)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NC[6a]H){2|C<4>,4|C<3>,4|H<1>}	H(NB[5a]C[6a])	113.2880	0.000	1	113.2880	0.000	1	113.2880	0.000	1	113.2880	0.000	1	114.2465	1.837	2	114.2465	1.837	2
956	679	951	0:SP3_SP-NON_SP3	N	B[5a]	H	4:4:1:	3:3:4:3:	3:	B[5a]-4:C-4:H-1:	N[5a,6a]-3:N[5a,6a]-3:C[5]-4:N-3:	N-3:	N(B[5a]N[5a,6a]2C[5])(CC3)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NCH)	H(NB[5a]C)	N(B[5a]N[5a,6a]2C[5])(CC3)(H)	B[5a](N[5a,6a]C[5a,6a]C[6a])2(C[5]C[5]2Fe)(NCH){2|C<4>,4|C<3>,4|H<1>}	H(NB[5a]C)	115.2050	0.000	1	115.2050	0.000	1	115.2050	0.000	1	115.2050	0.000	1	114.2465	1.837	2	114.2465	1.837	2
956	686	880	0:SP3_SP3_SPD5	N	Ge[4]	Si	5:4:4:	3:3:3:1:1:	3:4:4:4:	Ge[4]-5:Si-4:Si-4:	N[4]-3:N[4]-3:N-3:F-1:F-1:	N-3:C-4:C-4:C-4:	N(Ge[4]N[4]2FF)(SiC3)2	Ge[4](N[4]C[4]C)2(NSi2)(F)2	Si(NGe[4]Si)(CH3)3	N(Ge[4]N[4]2FF)(SiC3)2	Ge[4](N[4]C[4]C)2(NSi2)(F)2{1|C<3>}	Si(NGe[4]Si)(CH3)3	119.4645	6.933	2	119.4645	48.069	2	119.4645	48.069	2	119.4645	48.069	2	119.4645	48.069	2	119.4645	48.069	2
956	694	880	0:SP2_SP2_SP3	N	B[4]	Si	3:4:4:	2:2:3:	3:4:4:4:	B[4]-3:Si-4:Si-4:	Se[4]-2:Se[4]-2:N-3:	N-3:C-4:C-4:C-4:	N(B[4]Se[4]2)(SiC3)2	B[4](Se[4]B[4])2(NSi2)	Si(NB[4]Si)(CH3)3	N(B[4]Se[4]2)(SiC3)2	B[4](Se[4]B[4])2(NSi2){1|C<3>,1|C<4>}	Si(NB[4]Si)(CH3)3	116.3175	1.232	2	116.3175	1.519	2	116.3175	1.519	2	116.3175	1.519	2	119.5545	28.302	14	119.5545	28.302	14
956	694	880	0:SP2_SP2_SP3	N	B[4]	Si	3:4:4:	3:3:3:	3:4:4:4:	B[4]-3:Si-4:Si-4:	N[4]-3:C[4]-3:N-3:	N-3:C-4:C-4:C-4:	N(B[4]C[4]N[4])(SiC3)2	B[4](N[4]C[6a]C[4])(C[4]C[4]N)(NSi2)	Si(NB[4]Si)(CH3)3	N(B[4]C[4]N[4])(SiC3)2	B[4](N[4]C[6a]C[4])(C[4]C[4]N)(NSi2){1|Cr<6>,2|C<3>}	Si(NB[4]Si)(CH3)3	120.0940	5.576	12	120.0940	31.087	12	120.0940	31.087	12	120.0940	31.087	12	119.5545	28.302	14	119.5545	28.302	14
956	710	880	0:SP2_SP-NON_SP3	N	Ga	Si	3:4:1:	3:	3:3:3:3:	C[6a]-3:Si-4:Ga-1:	N-3:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]2)(SiC[6a]3)(Ga)	Ga(NC[6a]Si)	Si(C[6a]C[6a]2)3(NC[6a]Ga)	N(C[6a]C[6a]2)(SiC[6a]3)(Ga)	Ga(NC[6a]Si)	Si(C[6a]C[6a]2)3(NC[6a]Ga)	120.7060	0.000	1	120.7060	0.000	1	120.7060	0.000	1	120.7060	0.000	1	117.9843	31.867	3	117.9843	31.867	3
956	710	880	0:SP2_SP-NON_SP3	N	Ga	Si	3:4:1:	3:	3:4:4:4:	C[6a]-3:Si-4:Ga-1:	N-3:	N-3:C-4:C-4:C-4:	N(C[6a]C[6a]2)(SiC3)(Ga)	Ga(NC[6a]Si)	Si(NC[6a]Ga)(CH3)3	N(C[6a]C[6a]2)(SiC3)(Ga)	Ga(NC[6a]Si)	Si(NC[6a]Ga)(CH3)3	116.6235	7.254	2	116.6235	52.624	2	116.6235	52.624	2	116.6235	52.624	2	117.9843	31.867	3	117.9843	31.867	3
956	722	880	0:SP3_SP3_SPD5	N	Si[4,5]	Si	5:4:4:	3:3:2:2:3:	3:4:4:4:	Si[4,5]-5:Si-4:Si-4:	N[4]-3:N[4]-3:O[5]-2:O[5]-2:N-3:	N-3:C-4:C-4:C-4:	N(Si[4,5]N[4]2O[5]2)(SiC3)2	Si[4,5](N[4]C[4]C)2(O[5]C[5])2(NSi2)	Si(NSi[4,5]Si)(CH3)3	N(Si[4,5]N[4]2O[5]2)(SiC3)2	Si[4,5](N[4]C[4]C)2(O[5]C[5])2(NSi2){2|H<1>,3|C<3>}	Si(NSi[4,5]Si)(CH3)3	122.3285	6.005	2	122.3285	36.066	2	122.3285	36.066	2	122.3285	36.066	2	122.3285	36.066	2	121.9790	34.392	4
956	722	880	0:SP3_SP3_SPD5	N	Si[4]	Si	5:4:4:	3:3:3:2:1:	3:4:4:4:	Si[4]-5:Si-4:Si-4:	N[4]-3:N[4]-3:N-3:O-2:F-1:	N-3:C-4:C-4:C-4:	N(Si[4]N[4]2FO)(SiC3)2	Si[4](N[4]C[4]C)2(NSi2)(OC)(F)	Si(NSi[4]Si)(CH3)3	N(Si[4]N[4]2FO)(SiC3)2	Si[4](N[4]C[4]C)2(NSi2)(OC)(F){1|C<3>}	Si(NSi[4]Si)(CH3)3	121.6295	8.162	2	121.6295	66.620	2	121.6295	66.620	2	121.6295	66.620	2	121.6295	66.620	2	121.9790	34.392	4
956	722	930	0:SP2_SP2_SPD5	N	Si[4,5]	C	5:3:4:	4:4:3:3:3:	3:3:2:	Si[4,5]-5:C-3:C-4:	C[5]-4:C[5]-4:N[4]-3:N[4]-3:N-3:	C[6a]-3:N-3:N-2:	N(Si[4,5]C[5]2N[4]2)(CC[6a]N)(CCCH)	Si[4,5](C[5]C[6a]C[5]H)2(N[4]C[4]C)2(NCC)	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	N(Si[4,5]C[5]2N[4]2)(CC[6a]N)(CCCH)	Si[4,5](C[5]C[6a]C[5]H)2(N[4]C[4]C)2(NCC){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(NSi[4,5]C)(NC)	95.4061	0.000	1	95.4061	0.000	1	95.4061	0.000	1	95.4061	0.000	1	95.4061	0.000	1	110.0994	161.919	3
956	722	930	0:SP2_SP2_SPD5	N	Si[4]	C	5:3:3:	3:3:3:1:1:	3:4:3:	Si[4]-5:C[6a]-3:C-3:	N[4]-3:N[4]-3:N-3:Cl-1:F-1:	N-3:C-4:C-3:	N(Si[4]N[4]2ClF)(C[6a]C[6a]2)(CCC)	Si[4](N[4]C[4]C)2(NC[6a]C)(Cl)(F)	C(NC[6a]Si[4])(CF3)(CFF)	N(Si[4]N[4]2ClF)(C[6a]C[6a]2)(CCC)	Si[4](N[4]C[4]C)2(NC[6a]C)(Cl)(F){1|C<3>}	C(NC[6a]Si[4])(CF3)(CFF)	117.4460	0.000	2	117.4460	0.000	2	117.4460	0.000	2	117.4460	0.000	2	117.4460	0.000	2	110.0994	161.919	3
956	722	941	0:SP2_SP2_SPD5	N	Si[4]	N	5:2:1:	3:3:3:1:1:	3:3:	Si[4]-5:N-2:H-1:	N[4]-3:N[4]-3:N-3:Cl-1:H-1:	C-3:N-3:	N(Si[4]N[4]2ClH)(NC)(H)	Si[4](N[4]C[4]C)2(NHN)(Cl)(H)	N(CC[6a]2)(NSi[4]H)	N(Si[4]N[4]2ClH)(NC)(H)	Si[4](N[4]C[4]C)2(NHN)(Cl)(H){1|C<3>}	N(CC[6a]2)(NSi[4]H)	124.2810	0.000	1	124.2810	0.000	1	124.2810	0.000	1	124.2810	0.000	1	124.2810	0.000	1	124.2810	0.000	1
956	722	951	0:SP2_SP-NON_SPD5	N	Si[4]	H	5:2:1:	3:3:3:1:1:	3:	Si[4]-5:N-2:H-1:	N[4]-3:N[4]-3:N-3:Cl-1:H-1:	N-3:	N(Si[4]N[4]2ClH)(NC)(H)	Si[4](N[4]C[4]C)2(NHN)(Cl)(H)	H(NSi[4]N)	N(Si[4]N[4]2ClH)(NC)(H)	Si[4](N[4]C[4]C)2(NHN)(Cl)(H){1|C<3>}	H(NSi[4]N)	116.5880	0.000	1	116.5880	0.000	1	116.5880	0.000	1	116.5880	0.000	1	116.5880	0.000	1	116.5880	0.000	1
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	2:2:3:	2:2:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-2:N[5a]-2:N-3:	N[5a]-2:N[5a]-2:N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a])2(NC[5a]H)	C[5a](N[5a]N[5a])2(NC[5a]H)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a])2(NC[5a]H){1|C<4>}	C[5a](N[5a]N[5a])2(NC[5a]H){1|C<4>}	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	124.1860	3.927	3	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	2:2:3:	2:2:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:N-3:	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H){2|C<3>}	123.0635	0.542	2	123.0635	0.294	2	123.0635	0.294	2	124.1860	3.927	3	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	127.5190	0.000	1	127.5190	0.000	1	127.5190	0.000	1	124.0386	1.717	11	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	123.2150	0.486	4	123.2150	0.236	4	123.6906	0.427	10	124.0386	1.717	11	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	123.0230	0.000	1	123.0230	0.000	1	123.6906	0.427	10	124.0386	1.717	11	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N[5a]-2:N-3:	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	124.2046	0.341	5	124.2046	0.116	5	123.6906	0.427	10	124.0386	1.717	11	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]H){1|N<2>,3|C<3>}	122.4080	0.000	1	122.4080	0.000	1	123.2914	2.571	5	124.4142	9.620	6	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	121.9930	0.264	2	121.9930	0.070	2	123.2914	2.571	5	124.4142	9.620	6	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:N[5a]-3:N-3:	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]H){1|H<1>,1|N<3>,2|C<3>}	125.0315	0.069	2	125.0315	0.005	2	123.2914	2.571	5	124.4142	9.620	6	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:N-3:	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H)	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H){1|I<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H){1|I<1>}	130.0280	0.000	1	130.0280	0.000	1	130.0280	0.000	1	124.4142	9.620	6	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	N(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a])	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a])	N(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a]){1|I<1>,2|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a]){1|I<1>,2|C<3>}	113.6120	0.000	1	113.6120	0.000	1	113.6120	0.000	1	113.6120	0.000	1	123.6192	8.625	22	123.6192	8.625	22
956	727	727	0:SP2_SP2_SP2	N	C[5a]	C[5a]	3:3:4:	2:2:3:	2:2:3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-2:N[5a]-2:N-3:	N[5a]-2:N[5a]-2:N-3:	N(C[5a]N[5a]2)2(CH3)	C[5a](N[5a]N[5a])2(NC[5a]C)	C[5a](N[5a]N[5a])2(NC[5a]C)	N(C[5a]N[5a]2)2(CH3)	C[5a](N[5a]N[5a])2(NC[5a]C){1|C<4>}	C[5a](N[5a]N[5a])2(NC[5a]C){1|C<4>}	122.5430	0.000	1	122.5430	0.000	1	122.5430	0.000	1	122.5430	0.000	1	123.6192	8.625	22	123.6192	8.625	22
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C[6]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:C[6]-3:N-3:	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H)	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl)(NC[5a]H)	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H){2|C<3>}	C[6](C[6]C[6,6a]O)(C[6]C[6]Cl)(NC[5a]H){1|O<1>,2|C<3>}	124.3670	0.000	1	124.3670	0.000	1	124.3670	0.000	1	125.1533	0.479	3	126.4429	4.173	11	126.4429	4.173	11
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C[6]-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N[6]-3:N-3:	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H)	C[6](C[6]C[6]H)(N[6]C[6]H)(NC[5a]H)	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H){2|C<3>}	C[6](C[6]C[6]H)(N[6]C[6]H)(NC[5a]H){1|C<3>,2|H<1>}	125.5465	0.172	2	125.5465	0.030	2	125.5465	0.030	2	125.1533	0.479	3	126.4429	4.173	11	126.4429	4.173	11
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	3:2:3:	4:3:3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[6]-4:C[6]-3:N-3:	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[5a]H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H){1|C<3>,1|H<1>}	C[6](C[6]C[6]HH)(C[6]C[6]H)(NC[5a]H){1|O<1>,3|C<4>}	127.2840	1.158	4	127.2840	1.340	4	127.2840	1.340	4	127.2840	1.340	4	126.4429	4.173	11	126.4429	4.173	11
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]H)	C[6](N[6]C[6]Li)(C[6]C[6]H)(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	C[6](N[6]C[6]Li)(C[6]C[6]H)(NC[5a]H){1|C<3>,1|H<1>,1|N<2>}	127.2690	0.000	1	127.2690	0.000	1	128.9690	5.780	2	128.9690	5.780	2	126.4429	4.173	11	126.4429	4.173	11
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C[6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N[6]-3:C[6]-3:N-3:	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]H)	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[5a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]H){1|H<1>,1|N<2>,2|C<3>}	C[6](N[6]C[6]Ru)(C[6]C[6]H)(NC[5a]H){1|C<3>,1|H<1>,1|O<2>}	130.6690	0.000	1	130.6690	0.000	1	128.9690	5.780	2	128.9690	5.780	2	126.4429	4.173	11	126.4429	4.173	11
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C[6]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[6]-3:C[6]-4:N-3:	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(NC[5a]H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H){1|C<4>,2|C<3>}	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(NC[5a]H){1|O<1>,2|C<3>,3|C<4>}	124.0140	0.000	1	124.0140	0.000	1	124.0140	0.000	1	124.0140	0.000	1	126.4429	4.173	11	126.4429	4.173	11
956	727	762	0:SP2_SP2_SP2	N	C[5a]	C[6]	3:3:1:	3:3:3:	4:3:3:	C[5a]-3:C[6]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6]-4:C[6]-3:N-3:	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(NC[5a]H)	N(C[5a]C[5a]2)(C[6]C[6]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[6]H){1|C<3>,1|C<4>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(NC[5a]H){1|C<4>,4|H<1>}	124.3240	0.000	1	124.3240	0.000	1	124.3240	0.000	1	124.3240	0.000	1	126.4429	4.173	11	126.4429	4.173	11
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5]-3:H-1:	C[5a,6]-3:N[5a]-2:N-3:	C[5,6a]-3:N[5]-2:N-3:	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC[5a]H)	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H){1|H<1>,2|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC[5a]H){1|H<1>,2|C<3>}	122.8900	0.000	1	122.8900	0.000	1	122.8900	0.000	1	123.7450	0.548	3	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5]-3:N[5]-2:N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Mg)(N[5]N[5])(NC[5a]H)	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Mg)(N[5]N[5])(NC[5a]H){1|Mg<6>}	124.1690	0.000	1	124.1690	0.000	1	124.1725	0.000	2	123.7450	0.548	3	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:2:3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5]-3:N[5]-2:N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Zn)(N[5]N[5])(NC[5a]H)	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Zn)(N[5]N[5])(NC[5a]H){1|Zn<6>}	124.1760	0.000	1	124.1760	0.000	1	124.1725	0.000	2	123.7450	0.548	3	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5]-3:N[5]-3:N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Fe)(N[5]N[5]H)(NC[5a]H)	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Fe)(N[5]N[5]H)(NC[5a]H)	123.2790	0.000	1	123.2790	0.000	1	123.4313	0.301	3	123.4313	0.301	3	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5]-3:N[5]-3:N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Mn)(N[5]N[5]H)(NC[5a]H)	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Mn)(N[5]N[5]H)(NC[5a]H)	124.0400	0.000	1	124.0400	0.000	1	123.4313	0.301	3	123.4313	0.301	3	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5]-3:N[5]-3:N-3:	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Zn)(N[5]N[5]H)(NC[5a]H)	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	C[5](N[5]N[5]Zn)(N[5]N[5]H)(NC[5a]H)	122.9750	0.000	1	122.9750	0.000	1	123.4313	0.301	3	123.4313	0.301	3	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP2_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:3:3:	3:2:3:	C[5]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5,6a]-3:N[5]-2:N-3:	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5a]H)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H){1|N<3>}	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(NC[5a]H){1|H<1>,2|C<3>,2|O<1>}	126.7915	0.138	2	126.7915	0.019	2	126.7915	0.019	2	126.7915	0.019	2	124.3890	2.465	8	124.3890	2.465	8
956	727	818	0:SP3_SP2_SP2	N	C[5a]	C[5]	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C[5]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5]-3:C[5]-3:N-3:	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	C[5](C[5]N[5]N)2(NC[5a]H)	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	C[5](C[5]N[5]N)2(NC[5a]H)	123.3600	0.000	1	123.3600	0.000	1	123.3600	0.000	1	123.3600	0.000	1	123.3600	0.000	1	123.3600	0.000	1
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	O(NC[5a]O)	117.3238	0.285	4	117.3238	0.081	4	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|B<4>,1|N<3>}	O(NC[5a]O)	117.3197	0.395	12	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	117.4125	0.370	10	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	117.3555	0.587	27	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	O(NC[5a]O)	116.9555	1.132	2	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	O(NC[5a]O)	117.4348	0.682	18	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|O<1>}	O(NC[5a]O)	117.8857	0.458	10	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	117.4526	0.228	8	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	O(NC[5a]O)	117.5553	0.676	12	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	117.4278	0.576	12	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|O<2>}	O(NC[5a]O)	117.2745	0.240	2	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	117.4685	0.438	14	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|Ni<6>,1|C<3>}	O(NC[5a]O)	117.7512	0.382	4	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){2|H<1>}	O(NC[5a]O)	117.5165	0.978	14	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){2|N<3>}	O(NC[5a]O)	117.5030	0.897	16	117.4656	0.394	161	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|C<3>}	O(NC[5a]O)	117.0283	0.458	6	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|C<4>}	O(NC[5a]O)	117.1691	0.540	34	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|Co<6>}	O(NC[5a]O)	117.5677	0.678	7	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|H<1>}	O(NC[5a]O)	117.0915	0.554	4	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|N<3>}	O(NC[5a]O)	117.7595	0.585	2	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|O<1>}	O(NC[5a]O)	117.6644	0.418	14	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	2:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|O<2>}	O(NC[5a]O)	117.0065	0.057	2	117.3057	0.311	69	117.4160	0.368	234	117.4160	0.368	234	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5,5a]N[5a])(O)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5,5a]N[5a])(O)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	O(NC[5a]O)	119.0800	0.878	2	119.0800	0.771	2	119.0800	0.771	2	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|C<4>}	O(NC[5a]O)	117.2348	1.975	4	117.5819	2.507	28	117.5819	2.507	28	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|H<1>}	O(NC[5a]O)	117.7231	1.562	10	117.5819	2.507	28	117.5819	2.507	28	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	O(NC[5a]O)	117.8865	3.013	2	117.5819	2.507	28	117.5819	2.507	28	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>,1|N<3>}	O(NC[5a]O)	117.7523	1.790	4	117.5819	2.507	28	117.5819	2.507	28	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	O(NC[5a]O)	117.4175	1.421	8	117.5819	2.507	28	117.5819	2.507	28	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6]N[5a])(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6]N[5a])(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	O(NC[5a]O)	119.0720	0.426	2	119.0720	0.181	2	119.0720	0.181	2	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO){1|H<1>,1|S<4>,2|C<3>}	O(NC[5a]O)	117.9150	1.351	2	117.9150	1.824	2	117.9150	1.824	2	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	117.1183	0.936	4	117.1183	0.876	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	O(NC[5a]O)	116.9718	1.105	6	116.9718	1.221	6	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	O(NC[5a]O)	117.4228	1.010	8	117.6793	0.848	12	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	O(NC[5a]O)	118.1925	0.450	4	117.6793	0.848	12	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	118.3760	1.505	2	118.2163	0.847	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){2|H<1>}	O(NC[5a]O)	118.0565	0.418	2	118.2163	0.847	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	O(NC[5a]O)	117.8565	0.122	2	117.8565	0.015	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	117.3905	0.546	4	117.3905	0.298	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	117.7382	1.171	42	117.7960	1.165	72	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	117.9243	0.936	26	117.7960	1.165	72	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	117.5678	1.125	4	117.7960	1.165	72	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	116.6681	0.537	8	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	117.2626	1.699	14	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	O(NC[5a]O)	117.4811	1.044	22	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	117.4960	0.703	2	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	O(NC[5a]O)	117.3265	0.100	2	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	117.5690	1.589	14	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|Cl<1>,1|C<4>}	O(NC[5a]O)	116.3755	0.224	2	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	117.8190	2.389	2	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<2>,1|N<3>}	O(NC[5a]O)	117.1975	1.154	6	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<3>,1|O<1>}	O(NC[5a]O)	117.5730	0.908	6	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|H<1>}	O(NC[5a]O)	117.2563	0.893	6	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	O(NC[5a]O)	117.9157	1.340	6	117.3696	1.515	90	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	O(NC[5a]O)	117.4230	0.024	2	117.5203	0.754	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	O(NC[5a]O)	117.6175	1.491	2	117.5203	0.754	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO){1|N<2>,1|N<3>}	O(NC[5a]O)	117.0400	0.277	2	117.0400	0.077	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	O(NC[5a]O)	118.1697	0.497	4	118.3002	0.164	10	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	O(NC[5a]O)	118.3872	0.352	6	118.3002	0.164	10	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,2|C<3>}	O(NC[5a]O)	117.6620	0.959	2	117.6881	0.430	8	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){3|C<3>}	O(NC[5a]O)	117.6968	0.646	6	117.6881	0.430	8	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	O(NC[5a]O)	117.7230	0.383	2	117.7230	0.147	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	118.2264	0.250	13	118.0522	0.389	19	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	116.5860	0.588	2	118.0522	0.389	19	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){2|C<4>}	O(NC[5a]O)	118.2190	0.608	4	118.0522	0.389	19	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	117.9168	0.788	6	118.0243	0.478	12	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	118.1318	0.636	6	118.0243	0.478	12	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	O(NC[5a]O)	117.1730	0.856	2	117.1730	0.732	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<2>}	O(NC[5a]O)	116.9985	1.691	2	116.8425	1.069	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<3>}	O(NC[5a]O)	116.6865	0.500	2	116.8425	1.069	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO){2|C<4>}	O(NC[5a]O)	118.3985	0.658	2	118.3985	0.433	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	118.1076	0.616	43	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	117.8621	0.792	14	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	O(NC[5a]O)	117.8055	2.194	4	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	118.0002	0.788	12	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	117.4675	1.023	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|O<2>}	O(NC[5a]O)	118.1925	0.612	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|C<4>}	O(NC[5a]O)	118.0230	1.390	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|H<1>}	O(NC[5a]O)	117.7815	0.977	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|H<1>,1|S<4>}	O(NC[5a]O)	117.8970	0.761	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|N<2>,1|N<3>}	O(NC[5a]O)	117.7770	1.773	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|C<4>}	O(NC[5a]O)	118.1318	0.941	16	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|N<3>}	O(NC[5a]O)	117.5300	0.833	2	118.0132	0.685	103	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO){1|C<4>}	O(NC[5a]O)	117.5703	0.224	4	117.5703	0.050	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	117.2485	1.469	4	117.6875	1.304	24	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	117.9750	1.335	10	117.6875	1.304	24	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	117.2600	0.194	2	117.6875	1.304	24	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|C<4>}	O(NC[5a]O)	117.1475	0.371	2	117.6875	1.304	24	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|H<1>}	O(NC[5a]O)	117.6848	0.903	4	117.6875	1.304	24	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	O(NC[5a]O)	118.1015	1.405	2	117.6875	1.304	24	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|C<4>}	O(NC[5a]O)	118.2840	1.690	2	118.2195	1.438	10	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|H<1>}	O(NC[5a]O)	118.5095	0.230	2	118.2195	1.438	10	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	O(NC[5a]O)	118.1013	1.398	6	118.2195	1.438	10	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|C<3>,3|C<4>}	O(NC[5a]O)	118.3735	0.787	2	118.5315	0.145	19	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|H<1>,3|C<4>}	O(NC[5a]O)	118.4213	0.299	9	118.5315	0.145	19	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){4|C<4>}	O(NC[5a]O)	118.6949	0.358	8	118.5315	0.145	19	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	118.6185	0.339	2	118.7608	0.158	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){2|H<1>}	O(NC[5a]O)	118.9030	0.528	2	118.7608	0.158	4	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	O(NC[5a]O)	117.1405	0.037	2	117.1405	0.001	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	118.2505	0.006	2	118.2505	0.000	2	117.7924	1.024	427	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NOO){4|C<3>}	O(NC[5a]O)	117.6576	0.498	8	117.6576	0.248	8	117.6099	1.832	152	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<2>,1|H<1>}	O(NC[5a]O)	117.4725	1.397	2	117.6072	1.922	144	117.6099	1.832	152	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	117.5929	1.407	120	117.6072	1.922	144	117.6099	1.832	152	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:N-3:	N-3:	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	117.6979	1.331	22	117.6072	1.922	144	117.6099	1.832	152	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO){2|H<1>}	O(NC[5a]O)	118.2015	0.431	2	118.2015	0.185	2	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	118.0133	0.484	42	117.9716	0.312	50	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|N<3>}	O(NC[5a]O)	117.6142	1.101	4	117.9716	0.312	50	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	118.0525	0.845	2	117.9716	0.312	50	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|H<1>,1|I<1>}	O(NC[5a]O)	117.7310	0.806	2	117.9716	0.312	50	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO){1|C<4>}	O(NC[5a]O)	118.1695	2.026	2	118.1695	4.104	2	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:N-3:	N-3:	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	O(NC[5a]O)	118.1246	0.981	18	118.1246	0.961	18	118.0218	0.512	72	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a,6]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a,6]N[5a])(O)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a,6]N[5a])(O)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	O(NC[5a]O)	117.6550	0.648	2	117.6550	0.420	2	117.6550	0.420	2	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NOO){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	O(NC[5a]O)	117.3600	4.220	2	117.3600	17.809	2	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	116.6440	0.471	2	117.7354	0.369	16	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO){2|H<1>}	O(NC[5a]O)	117.8914	0.447	14	117.7354	0.369	16	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|O<1>}	O(NC[5a]O)	116.7965	0.549	2	116.8470	0.104	4	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	O(NC[5a]O)	116.8975	0.008	2	116.8470	0.104	4	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	O(NC[5a]O)	117.1602	0.742	4	117.1602	0.551	4	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO){2|H<1>}	O(NC[5a]O)	117.4965	0.218	2	117.4965	0.048	2	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	O(NC[5a]O)	116.9710	0.331	16	116.9710	0.109	16	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	117.5867	0.862	4	117.6570	0.488	6	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	O(NC[5a]O)	117.7975	0.392	2	117.6570	0.488	6	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(NOO){1|N<3>}	O(NC[5a]O)	117.3548	0.705	11	117.3548	0.497	11	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NOO){1|N<3>}	O(NC[5a]O)	116.9667	0.769	6	116.9667	0.592	6	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]Li)(N[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]Li)(N[5a]N[5a])(NOO)	O(NC[5a]O)	117.3250	1.226	2	117.3250	1.503	2	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(NOO){1|N<3>}	O(NC[5a]O)	116.8451	0.978	15	116.8451	0.956	15	117.2264	0.749	84	117.7151	1.196	771	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5,5a]C[5a])(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5,5a]C[5a])(O)2	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	O(NC[5a]O)	118.8780	1.468	2	118.8780	2.155	2	118.8780	2.155	2	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6,6]C[5a])(O)2	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6,6]C[5a])(O)2	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO){1|H<1>,4|C<4>}	O(NC[5a]O)	118.6160	0.666	2	118.6160	0.444	2	118.6160	0.444	2	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	O(NC[5a]O)	117.4805	0.510	4	117.4805	0.260	4	118.0735	1.391	18	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO){1|Ge<5>,3|C<3>}	O(NC[5a]O)	117.8522	0.858	8	117.8522	0.736	8	118.0735	1.391	18	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	O(NC[5a]O)	118.9232	2.057	4	118.9232	4.231	4	118.0735	1.391	18	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6]C[5a])(O)2	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	O(NC[5a]O)	118.4450	0.229	2	118.4450	0.052	2	118.0735	1.391	18	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(NOO){1|H<1>,4|C<3>}	O(NC[5a]O)	118.7975	1.200	2	118.7975	1.440	2	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,1|S<4>,2|C<3>}	O(NC[5a]O)	118.1205	0.353	2	118.1205	0.125	2	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	O(NC[5a]O)	117.4477	0.631	4	117.4477	0.398	4	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO){2|C<3>}	O(NC[5a]O)	117.7965	0.066	2	117.7965	0.004	2	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|Cl<1>,1|H<1>,2|C<3>}	O(NC[5a]O)	117.4105	1.534	2	117.4105	2.352	2	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<3>}	O(NC[5a]O)	118.5640	0.646	4	118.5640	0.417	4	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N[5a])(NOO){2|C<3>,2|N<2>}	O(NC[5a]O)	118.1455	0.567	4	118.1455	0.321	4	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(NOO){1|C<3>,1|N<2>}	O(NC[5a]O)	117.4195	0.019	2	117.4195	0.000	2	117.9872	0.603	22	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	O(NC[5a]O)	118.1340	3.132	2	118.1340	9.812	2	118.1340	9.812	2	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(NOO){1|B<4>,1|C<3>}	O(NC[5a]O)	118.4955	0.284	2	118.4955	0.080	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO){1|C<4>,1|N<3>,4|C<3>}	O(NC[5a]O)	118.3180	0.543	6	118.5602	0.483	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(NOO){1|C<4>,5|C<3>}	O(NC[5a]O)	119.2870	0.704	2	118.5602	0.483	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,3|C<3>}	O(NC[5a]O)	118.5588	0.713	4	118.5588	0.508	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|C<4>,3|C<3>}	O(NC[5a]O)	119.5385	2.145	2	119.5385	4.600	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Fe<5>,1|C<3>}	O(NC[5a]O)	118.0954	0.520	16	118.1487	0.393	18	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Ni<5>,1|C<3>}	O(NC[5a]O)	118.5750	1.486	2	118.1487	0.393	18	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	118.2765	0.521	21	118.3143	0.233	27	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>}	O(NC[5a]O)	118.4615	0.281	2	118.3143	0.233	27	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	118.6590	0.325	2	118.3143	0.233	27	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|Si<4>,1|H<1>}	O(NC[5a]O)	118.2195	0.343	2	118.3143	0.233	27	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO){1|C<3>}	O(NC[5a]O)	117.8945	0.940	2	117.8945	0.883	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO){1|Co<5>,1|C<3>}	O(NC[5a]O)	117.3145	2.340	2	117.3145	5.475	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	117.8757	0.385	4	118.1806	0.828	7	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){2|H<1>}	O(NC[5a]O)	118.5870	1.352	3	118.1806	0.828	7	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|H<1>}	O(NC[5a]O)	116.9117	0.510	3	116.9269	0.512	7	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NOO){1|C<4>,1|N<3>}	O(NC[5a]O)	116.9382	0.922	4	116.9269	0.512	7	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(NOO){1|C<2>}	O(NC[5a]O)	117.5523	0.837	4	117.5523	0.700	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(NOO){1|N<3>}	O(NC[5a]O)	117.6020	1.177	4	117.6020	1.386	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|Co<5>,1|N<3>,2|C<3>}	O(NC[5a]O)	118.3095	0.603	2	118.3095	0.364	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|H<1>,1|N<2>,1|O<2>}	O(NC[5a]O)	118.1058	0.849	6	117.9046	0.756	10	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|N<2>,1|N<3>,1|O<2>}	O(NC[5a]O)	117.6028	0.929	4	117.9046	0.756	10	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,1|C<4>,1|N<3>}	O(NC[5a]O)	117.1111	1.025	8	117.2385	0.900	18	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|C<3>,2|N<3>}	O(NC[5a]O)	117.5122	1.420	4	117.2385	0.900	18	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NOO){1|H<1>,1|N<2>,1|O<2>}	O(NC[5a]O)	117.2258	0.541	6	117.2385	0.900	18	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[5a])2(NOO){1|H<1>,2|N<2>,2|N<3>}	O(NC[5a]O)	118.4635	1.726	2	118.4635	2.979	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>,2|C<4>}	O(NC[5a]O)	119.1540	0.330	2	119.1540	0.109	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO){1|Cu<4>,1|C<3>}	O(NC[5a]O)	117.5680	0.399	2	117.5680	0.159	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NOO){4|C<3>}	O(NC[5a]O)	118.1165	0.449	2	118.1165	0.202	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO){4|C<3>}	O(NC[5a]O)	119.4475	1.165	2	119.4475	1.356	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO){4|C<3>}	O(NC[5a]O)	118.9225	0.865	2	118.9225	0.748	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO){1|C<4>,2|C<3>}	O(NC[5a]O)	118.4027	1.154	4	118.4027	1.331	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO){1|C<4>,4|C<3>}	O(NC[5a]O)	118.2785	0.223	2	118.2485	0.044	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]N[5a])2(NOO){1|H<1>,4|C<3>}	O(NC[5a]O)	118.2185	0.281	2	118.2485	0.044	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(NOO){3|C<3>}	O(NC[5a]O)	117.6635	0.073	2	117.6635	0.005	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(NOO){3|C<3>}	O(NC[5a]O)	117.6789	0.789	7	117.6789	0.622	7	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>,1|N<2>}	O(NC[5a]O)	117.7210	1.006	2	117.7210	1.011	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	O(NC[5a]O)	117.9684	0.300	8	117.9684	0.090	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|C<4>}	O(NC[5a]O)	119.2510	1.410	2	118.0723	1.622	6	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	O(NC[5a]O)	117.4830	0.808	4	118.0723	1.622	6	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO){1|H<1>}	O(NC[5a]O)	118.8245	3.368	2	118.8245	11.343	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NOO)	O(NC[5a]O)	118.1706	1.124	14	118.1706	1.264	14	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	O(NC[5a]O)	118.1933	0.672	6	118.2889	0.355	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C)2(NOO){1|H<1>}	O(NC[5a]O)	118.5755	0.057	2	118.2889	0.355	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C[5])2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]C[5])2(NOO){1|H<1>,2|N<2>,2|N<3>}	O(NC[5a]O)	117.9540	0.795	2	117.9540	0.632	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]N)(NOO){1|C<4>}	O(NC[5a]O)	117.7075	1.326	2	117.7075	1.758	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	O(NC[5a]O)	117.4305	0.980	6	117.4419	0.972	14	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<4>}	O(NC[5a]O)	117.3240	0.806	2	117.4419	0.972	14	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|H<1>}	O(NC[5a]O)	117.4927	1.195	6	117.4419	0.972	14	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO){1|C<3>}	O(NC[5a]O)	117.9273	0.687	4	118.1841	0.332	10	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)2(NOO){1|C<4>}	O(NC[5a]O)	118.3553	0.476	6	118.1841	0.332	10	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO){1|C<4>}	O(NC[5a]O)	118.5708	1.192	4	118.5708	1.421	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<3>}	O(NC[5a]O)	118.4071	1.520	14	117.9642	1.639	38	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	O(NC[5a]O)	117.2064	1.134	10	117.9642	1.639	38	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	O(NC[5a]O)	118.0916	0.637	8	117.9642	1.639	38	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]N)2(NOO){1|O<1>}	O(NC[5a]O)	118.0240	1.227	6	117.9642	1.639	38	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|C<3>,1|C<4>,1|H<1>}	O(NC[5a]O)	117.9180	1.283	2	118.0162	0.610	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	O(NC[5a]O)	118.0490	0.721	6	118.0162	0.610	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]O[5a]C[6])(C[5a]N[5a]C)(NOO){1|H<1>,2|C<4>}	O(NC[5a]O)	117.9990	0.972	8	117.9990	0.945	8	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO){1|Br<1>}	O(NC[5a]O)	117.4785	0.213	2	117.4785	0.045	2	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]N)(NOO){1|Fe<10>,3|C<4>}	O(NC[5a]O)	117.8632	1.033	4	117.8632	1.067	4	118.0090	0.975	278	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO){2|C<3>}	O(NC[5a]O)	117.8055	1.088	2	117.8055	1.184	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(NOO){1|N<3>,2|C<3>}	O(NC[5a]O)	117.2051	0.575	8	117.2051	0.331	8	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO){1|C<3>,1|C<4>}	O(NC[5a]O)	117.9477	1.939	4	117.9477	3.760	4	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(NOO){1|N<3>}	O(NC[5a]O)	117.2732	0.556	4	117.2732	0.309	4	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	117.4165	0.342	2	117.4165	0.117	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO){1|N<3>}	O(NC[5a]O)	117.4578	1.631	4	117.4578	2.661	4	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>,1|N<3>}	O(NC[5a]O)	117.4507	1.578	4	117.3161	2.284	8	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){2|N<3>}	O(NC[5a]O)	117.1815	1.670	4	117.3161	2.284	8	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	O(NC[5a]O)	117.7239	2.201	14	117.7239	4.846	14	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO){1|N<3>}	O(NC[5a]O)	118.0130	0.683	2	118.0130	0.467	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	O(NC[5a]O)	118.0385	2.048	4	118.0385	4.193	4	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(NOO){1|N<3>}	O(NC[5a]O)	117.5285	2.555	6	117.5285	6.529	6	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<3>}	O(NC[5a]O)	118.6245	0.124	2	118.6245	0.015	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	O(NC[5a]O)	117.4150	0.222	2	117.4150	0.049	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|C<4>}	O(NC[5a]O)	118.5975	1.363	2	118.7808	1.026	10	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	O(NC[5a]O)	118.8266	1.021	8	118.7808	1.026	10	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	O(NC[5a]O)	118.1743	1.575	18	118.2430	2.182	110	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	O(NC[5a]O)	118.2428	1.476	86	118.2430	2.182	110	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|H<1>}	O(NC[5a]O)	118.1490	1.909	2	118.2430	2.182	110	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|N<3>}	O(NC[5a]O)	118.9275	2.152	2	118.2430	2.182	110	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|S<2>}	O(NC[5a]O)	118.2785	1.080	2	118.2430	2.182	110	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|C<4>}	O(NC[5a]O)	117.2890	1.191	2	117.3190	1.230	10	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	O(NC[5a]O)	117.3265	1.174	8	117.3190	1.230	10	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	O(NC[5a]O)	117.3503	1.535	4	117.3503	2.355	4	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	O(NC[5a]O)	117.1960	0.016	2	117.1960	0.000	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	O(NC[5a]O)	117.9580	2.820	2	117.9580	7.952	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	O(NC[5a]O)	118.6631	0.410	10	118.6631	0.168	10	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	O(NC[5a]O)	117.6850	0.424	2	117.6850	0.180	2	118.0204	2.203	212	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	O(NC[5a]O)	117.5000	0.342	7	117.7875	0.726	13	117.7875	0.726	13	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|H<1>}	O(NC[5a]O)	119.0640	0.989	2	117.7875	0.726	13	117.7875	0.726	13	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a,5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|N<3>}	O(NC[5a]O)	117.6523	1.020	4	117.7875	0.726	13	117.7875	0.726	13	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a,6]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6]C[5a])(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]N[5a,6]C[5a])(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(NC[5a]O)	118.1600	2.765	2	118.1600	7.644	2	118.1600	7.644	2	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	O(NC[5a]O)	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	O(NC[5a]O)	117.9970	1.529	2	117.9970	2.337	2	118.4087	1.188	4	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO)	O(NC[5a]O)	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	O(NC[5a]O)	118.8205	0.742	2	118.8205	0.550	2	118.4087	1.188	4	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO){2|C<3>,2|N<2>}	O(NC[5a]O)	117.7545	0.325	2	117.7545	0.105	2	118.6823	8.799	14	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	O(NC[5a]O)	120.5650	4.959	4	120.5650	24.597	4	118.6823	8.799	14	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	O(NC[5a]O)	117.9530	1.964	2	117.9530	3.859	2	118.6823	8.799	14	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	N[5a]-3:C[5a]-3:N-3:	N-3:	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO)	O(NC[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	O(NC[5a]O)	117.9795	1.828	6	117.9795	3.341	6	118.6823	8.799	14	118.0349	1.633	569	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:N-2:O-1:	N[5a]-2:N[5a]-2:N-3:	N-3:	N(C[5a]N[5a]2)(NC[5a])(O)	C[5a](N[5a]N[5a])2(NNO)	O(NC[5a]N)	N(C[5a]N[5a]2)(NC[5a])(O)	C[5a](N[5a]N[5a])2(NNO){1|C<4>}	O(NC[5a]N)	117.6250	0.000	1	117.6250	0.000	1	117.6250	0.000	1	117.6250	0.000	1	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	O(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	O(NC[5a]N)	116.1117	0.969	3	116.1117	0.940	3	117.1211	1.743	8	117.1211	1.743	8	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO)	O(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO){2|N<2>}	O(NC[5a]N)	117.4200	0.000	1	117.4200	0.000	1	117.1211	1.743	8	117.1211	1.743	8	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	O(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	O(NC[5a]N)	116.8750	0.000	1	116.8750	0.000	1	117.1211	1.743	8	117.1211	1.743	8	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	O(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	O(NC[5a]N)	118.9345	0.339	2	118.9345	0.115	2	117.1211	1.743	8	117.1211	1.743	8	117.7828	1.278	1583	117.7828	1.278	1583
956	727	863	0:SP2_SP2_SP2	N	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:N-3:	N-3:	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	O(NC[5a]N)	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	O(NC[5a]N)	116.4700	0.000	1	116.4700	0.000	1	117.1211	1.743	8	117.1211	1.743	8	117.7828	1.278	1583	117.7828	1.278	1583
956	727	880	0:SP2_SP2_SP3	N	C[5a]	Si	3:4:3:	3:2:3:	3:4:4:4:	C[5a]-3:Si-4:N-3:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:C-4:C-4:	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN)	Si(NC[5a]N)(CH3)3	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN){2|Si<4>}	Si(NC[5a]N)(CH3)3	127.5435	0.668	2	127.5435	0.447	2	127.5435	0.447	2	127.5435	0.447	2	127.5435	0.447	2	127.5435	0.447	2
956	727	892	0:SP2_SP2_SP3	N	C[5a]	N	3:4:1:	3:2:3:	3:1:1:1:	C[5a]-3:N-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N(NC[5a]H)(H)3	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	N(NC[5a]H)(H)3	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1
956	727	892	0:SP3_SP2_SP3	N	C[5a]	N	3:4:1:	2:2:3:	3:1:1:1:	C[5a]-3:N-4:H-1:	N[5a]-2:N[5a]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a])2(NHN)	N(NC[5a]H)(H)3	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a])2(NHN){1|H<1>}	N(NC[5a]H)(H)3	113.7250	0.000	1	113.7250	0.000	1	113.7250	0.000	1	113.7250	0.000	1	113.8110	0.166	4	113.8110	0.166	4
956	727	892	0:SP3_SP2_SP3	N	C[5a]	N	3:4:1:	3:2:3:	3:1:1:1:	C[5a]-3:N-4:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:H-1:H-1:H-1:	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(NC[5a]H)(H)3	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N(NC[5a]H)(H)3	113.8397	0.494	3	113.8397	0.244	3	113.8397	0.244	3	113.8397	0.244	3	113.8110	0.166	4	113.8110	0.166	4
956	727	893	0:SP2_SP2_SP3	N	C[5a]	O	3:4:2:	3:3:3:	3:1:	C[5a]-3:C-4:O-2:	C[5a]-3:C[5a]-3:N-3:	N-3:H-1:	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO)	O(NC[5a]C)(H)	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	O(NC[5a]C)(H)	105.6755	0.226	2	105.6755	0.051	2	105.6755	0.051	2	105.6755	0.051	2	105.6755	0.051	2	105.6755	0.051	2
956	727	893	0:SP3_SP2_SP3	N	C[5a]	O	3:4:2:	3:3:3:	3:1:	C[5a]-3:C-4:O-2:	C[5a]-3:C[5a]-3:N-3:	N-3:H-1:	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO)	O(NC[5a]C)(H)	N(C[5a]C[5a]2)(CC3)(OH)	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	O(NC[5a]C)(H)	105.6430	0.000	1	105.6430	0.000	1	105.6430	0.000	1	105.6430	0.000	1	105.6430	0.000	1	105.6430	0.000	1
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(OC)(O)	122.6306	0.611	5	122.6306	0.373	5	122.8540	0.317	10	122.8540	0.317	10	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(OC)(O)	122.8950	0.498	2	122.9082	0.097	4	122.8540	0.317	10	122.8540	0.317	10	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(OC)(O)	122.9215	0.206	2	122.9082	0.097	4	122.8540	0.317	10	122.8540	0.317	10	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(OC[6a])(O)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(OC[6a])(O)	123.7540	0.000	1	123.7540	0.000	1	122.8540	0.317	10	122.8540	0.317	10	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH)	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH){1|H<1>,1|N<3>}	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	127.2380	0.000	1	127.2380	0.000	1	127.2380	0.000	1	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(C[5a]C[5a]2)(NC[5a]H)(O)	122.8820	0.000	1	122.8820	0.000	1	123.5780	0.508	3	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(C[5a]C[5a]2)(NC[5a]H)(O)	123.9260	0.539	2	123.9260	0.290	2	123.5780	0.508	3	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:H-1:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(C[6]C[6]2)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(C[6]C[6]2)(NC[5a]H)(H)	121.5927	2.140	3	121.5927	4.580	3	122.2174	3.974	8	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:H-1:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6]C[6]2)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|H<1>}	C(C[6]C[6]2)(NC[5a]H)(H)	120.8900	0.000	1	122.5575	5.586	4	122.2174	3.974	8	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:H-1:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6]C[6]2)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(C[6]C[6]2)(NC[5a]H)(H)	124.5730	0.516	2	122.5575	5.586	4	122.2174	3.974	8	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:H-1:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6]C[6]2)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[6]C[6]2)(NC[5a]H)(H)	120.1940	0.000	1	122.5575	5.586	4	122.2174	3.974	8	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:H-1:	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[6]C[6]2)(NC[5a]H)(H)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	C(C[6]C[6]2)(NC[5a]H)(H)	122.7310	0.000	1	122.7310	0.000	1	122.2174	3.974	8	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6]C[6]N[6])(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[6]C[6]N[6])(NC[5a]H)(O)	123.8796	0.610	10	123.8796	0.372	10	123.8796	0.372	10	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.0614	1.120	5	124.0614	1.255	5	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	124.2210	0.717	2	124.2210	0.514	2	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.9330	0.160	4	123.5301	0.746	21	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.2595	0.510	2	123.5301	0.746	21	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|N<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.9435	0.841	2	123.5301	0.746	21	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Cl<1>,1|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	122.3950	0.000	1	123.5301	0.746	21	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.0070	1.024	6	123.5301	0.746	21	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.5928	0.852	6	123.5301	0.746	21	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.0430	3.069	8	123.1117	6.750	12	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.6550	0.175	2	123.1117	6.750	12	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	121.4760	0.000	1	123.1117	6.750	12	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|O<2>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	122.2110	0.000	1	123.1117	6.750	12	123.5055	2.542	40	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CCH)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CCH)(O)	123.4940	0.000	1	123.4940	0.000	1	124.5980	2.438	2	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCN)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(CCN)(O)	125.7020	0.000	1	125.7020	0.000	1	124.5980	2.438	2	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(NCH)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(NCH)(O)	123.8255	0.018	2	123.8255	0.000	2	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NCH)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	C(NC[5a]H)(NCH)(O)	124.3890	0.000	1	124.3890	0.000	1	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	C(NC[5a]H)(NC[6a]H)(O)	122.5730	0.000	1	125.5127	6.116	6	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(NC[6a]H)(O)	129.0690	0.000	1	125.5127	6.116	6	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(NC[6a]H)(O)	125.5820	2.073	3	125.5127	6.116	6	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	C(NC[5a]H)(NC[6a]H)(O)	124.6880	0.000	1	125.5127	6.116	6	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NCH)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(NCH)(O)	124.5165	0.398	2	123.9020	0.691	4	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NCH)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	C(NC[5a]H)(NCH)(O)	123.2875	0.636	2	123.9020	0.691	4	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(NC[6a]H)(O)	124.0230	0.000	1	124.0230	0.000	1	124.6248	3.167	14	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(NCH)(S)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(NCH)(S)	129.5153	0.813	3	129.5153	0.662	3	128.6698	0.503	16	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NCH)(S)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(NCH)(S)	128.1545	0.629	2	128.1720	0.135	4	128.6698	0.503	16	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NCH)(S)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(NCH)(S)	128.1895	0.087	2	128.1720	0.135	4	128.6698	0.503	16	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(S)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(NC[6a]H)(S)	128.6092	0.575	9	128.6092	0.331	9	128.6698	0.503	16	124.5467	5.977	94	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-2:O[5a]-2:N-3:	N-3:N-3:N-3:	N(C[5a]N[5a]O[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCH)	C(NC[5a]H)(NHH)2	N(C[5a]N[5a]O[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(NHH)2	125.1350	0.000	1	125.1350	0.000	1	125.1350	0.000	1	124.6554	0.957	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:C-3:N-3:	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(C[6a]C[6a]N[6a])(CC[6a]N)(NC[5a]H)	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	C(C[6a]C[6a]N[6a])(CC[6a]N)(NC[5a]H)	123.2060	0.000	1	123.2060	0.000	1	123.2060	0.000	1	124.6554	0.957	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:N-3:	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(NHH)2	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(NHH)2	124.7585	0.944	2	124.7585	0.891	2	124.9787	0.591	3	124.6554	0.957	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:N-3:N-3:	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(NHH)2	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(NHH)2	125.4190	0.000	1	125.4190	0.000	1	124.9787	0.591	3	124.6554	0.957	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CCCO)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CCCO)(O)	125.0222	1.108	9	125.0222	1.228	9	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CCHH)(O)	124.1244	0.532	7	124.1244	0.283	7	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CH3)(O)	124.5716	0.859	14	124.5716	0.738	14	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CHHS)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CHHS)(O)	124.7170	0.000	1	124.7170	0.000	1	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CC3)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	C(NC[5a]H)(CC3)(O)	125.1660	0.000	1	125.1660	0.000	1	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(CCHH)(O)	122.8670	0.000	1	124.0630	1.237	4	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(CCHH)(O)	124.8245	1.008	2	124.0630	1.237	4	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(CCHH)(O)	123.7360	0.000	1	124.0630	1.237	4	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCHN)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CCHN)(O)	124.9650	0.000	1	124.9650	0.000	1	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CClHH)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(CClHH)(O)	125.1760	0.496	3	125.1760	0.246	3	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(CH3)(O)	125.2030	0.000	1	124.5580	1.156	4	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|I<1>}	C(NC[5a]H)(CH3)(O)	124.6750	1.500	2	124.5580	1.156	4	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(CH3)(O)	123.6790	0.000	1	124.5580	1.156	4	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CHHN)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(CHHN)(O)	124.8630	0.000	1	124.8630	0.000	1	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCHN)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(CCHN)(O)	124.6495	1.814	2	124.6495	3.290	2	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CCHO)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(CCHO)(O)	126.6720	0.000	1	126.6720	0.000	1	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<4>}	C(NC[5a]H)(CH3)(O)	123.2987	0.614	32	123.2987	0.377	32	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(NC[5a]H)(CHHO)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(CHHO)(O)	124.8970	0.489	2	124.8970	0.239	2	124.1356	1.122	82	124.1356	1.122	82	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(CC[3x6]HH)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(CC[3x6]HH)(NC[5a]H)(O)	123.6225	0.702	2	123.6225	0.493	2	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	C(CC[6a]HH)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	C(CC[6a]HH)(NC[5a]H)(O)	123.2090	0.000	1	123.2090	0.000	1	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(CC[6a]2H)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(CC[6a]2H)(NC[5a]H)(O)	122.1550	0.000	1	122.1550	0.000	1	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(CC[6a]CH)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(CC[6a]CH)(NC[5a]H)(O)	123.3710	0.000	1	123.4925	0.030	2	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(CC[6a]CH)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(CC[6a]CH)(NC[5a]H)(O)	123.6140	0.000	1	123.4925	0.030	2	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(CC[6a]HH)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(CC[6a]HH)(NC[5a]H)(O)	123.4914	0.632	8	123.4914	0.399	8	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C(CN[6]HH)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<2>}	C(CN[6]HH)(NC[5a]H)(O)	122.5920	0.851	2	122.5920	0.725	2	123.2943	0.462	16	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[3]-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[3]C[3]2H)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C(C[3]C[3]2H)(NC[5a]H)(O)	123.4650	0.000	1	123.4650	0.000	1	123.4650	0.000	1	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	2:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-2:S[5a]-2:N-3:	C[6]-4:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	124.1795	0.590	2	124.1795	0.349	2	124.1795	0.349	2	123.3965	0.482	19	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:N-2:H-1:	N(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	C(NC[5a]H)(NN)(H)	N(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(NN)(H)	129.7240	0.000	1	129.7240	0.000	1	129.7240	0.000	1	124.7413	15.063	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]C[5a]O[5a])(COO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]C[5a]O[5a])(COO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NCH){3|C<3>}	C(NC[5a]H)(OC)(O)	120.2930	0.000	1	120.2930	0.000	1	120.2930	0.000	1	124.7413	15.063	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(OC)(O)	124.9380	0.000	1	124.9380	0.000	1	124.9380	0.000	1	124.7413	15.063	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(OC)(O)	124.0100	0.000	1	124.0100	0.000	1	124.0100	0.000	1	124.7413	15.063	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5,5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.3690	0.000	1	123.3690	0.000	1	123.3690	0.000	1	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	C(CC[6a]H)(NC[5a]H)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	C(CC[6a]H)(NC[5a]H)(O)	124.5670	0.000	1	124.5670	0.000	1	124.5670	0.000	1	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(NC[6a]H)(O)	123.2890	0.000	1	126.3980	19.332	2	126.3980	19.332	2	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(NC[6a]H)(O)	129.5070	0.000	1	126.3980	19.332	2	126.3980	19.332	2	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(NC[5a]H)(NCH)(S)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(NCH)(S)	129.4050	0.000	1	129.4050	0.000	1	129.4050	0.000	1	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	N(C[5a]C[5a]O[5a])(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	122.0360	0.000	1	122.0360	0.000	1	122.0360	0.000	1	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	125.1257	0.910	3	125.1257	0.829	3	125.1483	0.569	7	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|N<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	125.5550	0.000	1	125.1653	0.584	4	125.1483	0.569	7	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	125.5345	0.233	2	125.1653	0.584	4	125.1483	0.569	7	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.0370	0.000	1	125.1653	0.584	4	125.1483	0.569	7	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:C-3:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(NC[5a]H)(CCH)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(NC[5a]H)(CCH)(O)	125.8420	0.000	1	125.8420	0.000	1	125.8420	0.000	1	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(NC[5a]H)(NCC)(O)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(NC[5a]H)(NCC)(O)	124.0810	0.564	2	124.0810	0.318	2	124.4193	0.264	4	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]C[5a]S[5a])(CNO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(NC[6a]H)(O)	124.7575	0.121	2	124.7575	0.015	2	124.4193	0.264	4	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]C[5a]S[5a])(CNS)(H)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH)	C(NC[5a]H)(NC[6a]H)(S)	N(C[5a]C[5a]S[5a])(CNS)(H)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>}	C(NC[5a]H)(NC[6a]H)(S)	129.7120	0.000	1	129.7120	0.000	1	129.7120	0.000	1	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]N[5a]2)(CC[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	125.7165	0.052	2	125.7165	0.003	2	125.7165	0.003	2	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	125.5790	0.148	2	125.5790	0.022	2	124.6230	1.408	6	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	124.7990	0.875	2	124.7990	0.766	2	124.6230	1.408	6	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|S<2>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.4390	0.000	1	124.4390	0.000	1	124.6230	1.408	6	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|H<1>}	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	122.5430	0.000	1	122.5430	0.000	1	124.6230	1.408	6	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(NC[6a]H)(O)	126.3480	0.083	2	124.7817	1.495	6	124.7817	1.495	6	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:N-3:O-1:	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	C(NC[5a]H)(NC[6a]H)(O)	123.9985	0.189	4	124.7817	1.495	6	124.7817	1.495	6	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:N-3:S-1:	N(C[5a]N[5a]2)(CNS)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	C(NC[5a]H)(NCH)(S)	N(C[5a]N[5a]2)(CNS)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|C<3>}	C(NC[5a]H)(NCH)(S)	129.1565	0.356	2	129.1565	0.127	2	129.1565	0.127	2	125.3605	3.815	35	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[6a]-3:N-3:O-2:	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(OCu)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(OCu)	119.8295	0.482	2	119.8295	0.232	2	119.8295	0.232	2	122.5230	21.881	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:2:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-3:O-2:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CCH)(OMn)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CCH)(OMn)	127.9100	0.000	1	127.9100	0.000	1	127.9100	0.000	1	122.5230	21.881	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:N-3:N-3:	N(C[5a]N[5a]2)(CNN)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(NC[5a]H)(NHH)2	N(C[5a]N[5a]2)(CNN)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(NHH)2	125.2045	0.281	2	125.2045	0.079	2	125.2045	0.079	2	125.2045	0.079	2	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5]-3:N-3:C-4:	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(C[5]C[5]2)(NC[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C(C[5]C[5]2)(NC[5a]H)(CH3)	131.9000	0.000	1	131.0295	1.516	2	131.0295	1.516	2	131.0295	1.516	2	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5]-3:N-3:C-4:	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(C[5]C[5]2)(NC[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C(C[5]C[5]2)(NC[5a]H)(CH3)	130.1590	0.000	1	131.0295	1.516	2	131.0295	1.516	2	131.0295	1.516	2	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CCHN)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(CCHN)(O)	125.5200	0.000	1	125.5200	0.000	1	125.6291	4.144	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CClHH)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){2|H<1>}	C(NC[5a]H)(CClHH)(O)	125.5230	0.200	3	125.5230	0.040	3	125.6291	4.144	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CHHO)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(CHHO)(O)	122.7180	0.000	1	122.7180	0.000	1	125.6291	4.144	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH)	C(NC[5a]H)(CC3)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH){2|C<4>}	C(NC[5a]H)(CC3)(O)	124.1325	0.131	2	124.1325	0.017	2	125.6291	4.144	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH){1|S<2>}	C(NC[5a]H)(CCHH)(O)	128.7950	0.112	2	128.7950	0.012	2	125.6291	4.144	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]O[5a])(CCO)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]O[5a])(CCO)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CH3)(O)	124.3110	0.000	1	124.3110	0.000	1	124.3110	0.000	1	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(NC[5a]H)(CH3)(O)	125.7113	0.264	3	125.7113	0.070	3	125.1629	0.851	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CH3)(O)	126.2470	0.000	1	125.8460	0.322	2	125.1629	0.851	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	C(NC[5a]H)(CH3)(O)	125.4450	0.000	1	125.8460	0.322	2	125.1629	0.851	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(NC[5a]H)(CHHN)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(NC[5a]H)(CHHN)(O)	124.8193	0.342	3	124.4100	0.748	4	125.1629	0.851	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(NC[5a]H)(CHHN)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	C(NC[5a]H)(CHHN)(O)	123.1820	0.000	1	124.4100	0.748	4	125.1629	0.851	9	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH)	C(NC[5a]H)(CCCH)(O)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(NC[5a]H)(CCCH)(O)	126.4010	0.000	1	126.4010	0.000	1	124.9518	1.033	4	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|N<3>}	C(NC[5a]H)(CH3)(O)	124.6915	0.022	2	124.6915	0.000	2	124.9518	1.033	4	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CH3)(O)	124.0230	0.000	1	124.0230	0.000	1	124.9518	1.033	4	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:S-1:	N(C[5a]N[5a]2)(CCS)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CCHH)(S)	N(C[5a]N[5a]2)(CCS)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH){1|H<1>}	C(NC[5a]H)(CCHH)(S)	125.0330	0.000	1	125.0330	0.000	1	125.0330	0.000	1	125.2616	1.987	24	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:4:3:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:C-3:	N(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CH3)(CCH)	N(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	C(NC[5a]H)(CH3)(CCH)	126.1600	0.000	1	126.1600	0.000	1	126.1600	0.000	1	126.1600	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(CC[5a]HH)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(CC[5a]HH)(NC[5a]H)(O)	125.6447	1.818	3	125.6447	3.306	3	125.6447	3.306	3	125.6903	1.209	9	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5]-4:N-3:O-1:	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5]C[5]2Fe)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C(C[5]C[5]2Fe)(NC[5a]H)(O)	125.7910	0.000	1	125.7910	0.000	1	125.1873	0.538	3	125.6903	1.209	9	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5]-4:N-3:O-1:	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	N(C[5a]C[5a]S[5a])(CC[5]O)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	124.8855	0.728	2	124.8855	0.529	2	125.1873	0.538	3	125.6903	1.209	9	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C-4:N-3:O-1:	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(CN[5a]HH)(NC[5a]H)(O)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(CN[5a]HH)(NC[5a]H)(O)	126.3220	0.000	1	126.3220	0.000	1	126.3220	0.000	1	125.6903	1.209	9	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	C[5]-4:N-3:O-1:	N(C[5a]N[5a]2)(CC[5]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	N(C[5a]N[5a]2)(CC[5]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	126.1975	0.551	2	126.1975	0.303	2	126.1975	0.303	2	125.6903	1.209	9	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:1:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:H-1:O-1:	N(C[5a]C[5a]2)(CHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(H)(O)	N(C[5a]C[5a]2)(CHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(H)(O)	122.2470	0.000	1	122.2470	0.000	1	122.2470	0.000	1	122.2470	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-2:O-1:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C(NC[5a]H)(CC[6a])(O)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|S<4>,4|C<3>}	C(NC[5a]H)(CC[6a])(O)	122.7990	1.270	2	122.7990	1.613	2	122.7990	1.613	2	123.9470	4.108	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:O-2:O-1:	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(OC)(O)	124.6990	0.000	1	124.6990	0.000	1	123.0475	5.455	2	123.9470	4.108	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:O-2:O-1:	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]C[5a]2)(COO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(OC)(O)	121.3960	0.000	1	121.3960	0.000	1	123.0475	5.455	2	123.9470	4.108	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:2:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:O-2:O-1:	N(C[5a]C[5a]N[5a])(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]C[5a]N[5a])(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH){4|C<3>}	C(NC[5a]H)(OC)(O)	125.9945	0.913	2	125.9945	0.833	2	125.9945	0.833	2	123.9470	4.108	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C(NC[5a]H)(CCC)(O)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){1|H<1>,2|C<3>}	C(NC[5a]H)(CCC)(O)	129.2130	0.366	2	129.2130	0.134	2	129.2700	0.077	3	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C(NC[5a]H)(CCH)(O)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){3|C<3>}	C(NC[5a]H)(CCH)(O)	129.3840	0.000	1	129.3840	0.000	1	129.2700	0.077	3	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	124.1725	1.432	2	124.1725	2.050	2	124.1725	2.050	2	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6]-3:N-3:H-1:	N(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(C[6]C[6]2)(NC[5a]H)(H)	N(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(C[6]C[6]2)(NC[5a]H)(H)	124.9530	0.000	1	124.9530	0.000	1	124.9530	0.000	1	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:H-1:	N(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(H)	N(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(H)	124.8300	0.000	1	124.8300	0.000	1	124.8300	0.000	1	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	123.9710	0.000	1	123.9710	0.000	1	124.0662	2.452	5	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	C(C[6a]C[6a]N[6a])(NC[5a]H)(O)	125.8450	0.000	1	125.8450	0.000	1	124.0662	2.452	5	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH){1|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.6560	0.000	1	124.6560	0.000	1	124.0662	2.452	5	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[6a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	122.9295	1.924	2	122.9295	3.702	2	124.0662	2.452	5	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.3710	0.000	1	124.3710	0.000	1	124.3710	0.000	1	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH){1|C<4>}	C(NC[5a]H)(NC[6a]H)(O)	122.3927	0.923	3	122.3927	0.852	3	122.3927	0.852	3	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH){2|C<3>,2|N<2>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	124.4835	0.390	2	124.4835	0.152	2	123.2486	1.146	7	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(O)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(O)	122.7546	0.783	5	122.7546	0.613	5	123.2486	1.146	7	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(NC[5a]H)(NC[6a]H)(O)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C(NC[5a]H)(NC[6a]H)(O)	123.1175	0.471	4	123.1175	0.222	4	123.1175	0.222	4	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:N-3:S-1:	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(NC[5a]H)(NCH)(S)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C(NC[5a]H)(NCH)(S)	127.5897	1.206	3	127.5897	1.455	3	127.5897	1.455	3	124.5266	5.326	30	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(CCH)	N(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(NC[5a]H)(CCH)	122.8990	0.000	1	122.8990	0.000	1	122.8990	0.000	1	125.6620	8.059	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(CHH)	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH){2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(CHH)	125.5160	0.000	1	125.5160	0.000	1	125.5160	0.000	1	125.6620	8.059	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:3:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(C[6a]C[6a]2)(NC[5a]H)(CCC)	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(NC[5a]H)(CCC)	128.5710	0.000	1	128.5710	0.000	1	128.5710	0.000	1	125.6620	8.059	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:3:4:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5]-3:N-3:C-4:	N(C[5a]C[5a]2)(CC[5]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(C[5]C[5]2)(NC[5a]H)(CH3)	N(C[5a]C[5a]2)(CC[5]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(C[5]C[5]2)(NC[5a]H)(CH3)	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH)	C(NC[5a]H)(CHHO)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH){1|C<3>,1|H<1>}	C(NC[5a]H)(CHHO)(O)	125.7160	0.000	1	125.7160	0.000	1	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH){1|H<1>,1|S<4>}	C(NC[5a]H)(CH3)(O)	124.5820	0.000	1	124.5820	0.000	1	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CCHH)(O)	125.6100	0.082	2	125.6100	0.007	2	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|C<3>}	C(NC[5a]H)(CH3)(O)	124.9180	0.000	1	124.9000	0.001	2	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|H<1>}	C(NC[5a]H)(CH3)(O)	124.8820	0.000	1	124.9000	0.001	2	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(NC[5a]H)(CCCH)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(NC[5a]H)(CCCH)(O)	123.3580	0.048	2	123.3580	0.002	2	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(NC[5a]H)(CH3)(O)	127.7840	0.000	1	127.7840	0.000	1	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(NC[5a]H)(CHHN)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(NC[5a]H)(CHHN)(O)	127.8380	0.000	1	127.8380	0.000	1	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(CCHH)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CCHH)(O)	124.2550	0.000	1	124.2550	0.000	1	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CH3)(O)	123.1700	0.000	1	123.1700	0.000	1	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(CHHO)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CHHO)(O)	119.9495	0.626	2	119.9495	0.392	2	124.3557	5.551	14	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH){1|H<1>}	C(NC[5a]H)(CH3)(O)	123.9695	0.018	2	123.9695	0.000	2	124.5772	0.926	4	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH)	C(NC[5a]H)(CC3)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH){1|C<3>}	C(NC[5a]H)(CC3)(O)	124.3790	0.000	1	124.3790	0.000	1	124.5772	0.926	4	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	C(NC[5a]H)(CH3)(O)	125.9910	0.000	1	125.9910	0.000	1	124.5772	0.926	4	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	C(NC[5a]H)(CH3)(O)	121.8840	0.000	1	121.8840	0.000	1	121.8840	0.000	1	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C(NC[5a]H)(CHHS)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,2|C<3>}	C(NC[5a]H)(CHHS)(O)	121.4640	0.000	1	121.4640	0.000	1	121.9965	0.468	4	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(NC[5a]H)(CClHH)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C(NC[5a]H)(CClHH)(O)	121.8965	0.752	2	121.8965	0.565	2	121.9965	0.468	4	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(NC[5a]H)(CH3)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C(NC[5a]H)(CH3)(O)	122.7290	0.000	1	122.7290	0.000	1	121.9965	0.468	4	123.8765	4.528	23	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:C-3:	N(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(CH3)(CCH)	N(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(CH3)(CCH)	126.1003	2.052	3	126.1003	4.212	3	126.1003	4.212	3	126.1003	4.212	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C-4:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH)	C(CC[6a]HH)(NC[5a]H)(O)	N(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]HH)(NC[5a]H)(O)	123.9590	0.000	1	123.9590	0.000	1	123.9590	0.000	1	123.4872	4.192	12	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C-4:N-3:O-1:	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(CC[6a]HH)(NC[5a]H)(O)	N(C[5a]C[5a]2)(CCO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(CC[6a]HH)(NC[5a]H)(O)	122.6732	1.351	8	122.6732	1.824	8	122.6732	1.824	8	123.4872	4.192	12	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[3]-4:N-3:O-1:	N(C[5a]C[5a]2)(CC[3]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(C[3]C[3]2H)(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[3]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(C[3]C[3]2H)(NC[5a]H)(O)	126.8410	0.000	1	126.8410	0.000	1	126.8410	0.000	1	123.4872	4.192	12	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5]-4:N-3:O-1:	N(C[5a]C[5a]2)(CC[5]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	N(C[5a]C[5a]2)(CC[5]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	127.3760	0.000	1	127.3760	0.000	1	127.3760	0.000	1	123.4872	4.192	12	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	4:3:1:	C[5a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C-4:N-3:O-1:	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	C(CC[6a]HH)(NC[5a]H)(O)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	C(CC[6a]HH)(NC[5a]H)(O)	122.2840	0.000	1	122.2840	0.000	1	122.2840	0.000	1	123.4872	4.192	12	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	2:2:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	N[5a]-2:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	C(NC[5a]C[6a])(CH3)(O)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|H<1>,1|O<2>}	C(NC[5a]C[6a])(CH3)(O)	120.6030	0.373	2	120.6030	0.139	2	120.6030	0.139	2	120.6030	0.139	2	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	N-3:H-1:O-1:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	C(NC[5a]C[6a])(H)(O)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){1|Cl<1>,1|H<1>}	C(NC[5a]C[6a])(H)(O)	123.1960	0.000	1	123.1960	0.000	1	123.1960	0.000	1	123.1960	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C-3:N-3:	C[5a]-3:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]C[5a]S[5a])(COO)(NCH)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN)	C(NC[5a]N)(OC)(O)	N(C[5a]C[5a]S[5a])(COO)(NCH)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN){1|N<3>,3|C<3>}	C(NC[5a]N)(OC)(O)	122.1370	0.000	1	122.1370	0.000	1	122.1370	0.000	1	122.1370	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[6a]-3:N-3:N-2:	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C)	C(C[6a]C[6a]2)(NC[5a]C[6a])(NC[6a])	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C){1|N<2>,3|C<3>}	C(C[6a]C[6a]2)(NC[5a]C[6a])(NC[6a])	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	119.8980	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	N-3:C-4:O-1:	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	C(NC[5a]C[6a])(CCHH)(O)	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){2|H<1>}	C(NC[5a]C[6a])(CCHH)(O)	121.2710	0.000	1	121.2710	0.000	1	121.2710	0.000	1	121.2710	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	118.6810	0.000	1	118.6810	0.000	1	116.9675	5.872	2	118.5982	6.388	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	115.2540	0.000	1	115.2540	0.000	1	116.9675	5.872	2	118.5982	6.388	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	119.9330	0.000	1	119.9330	0.000	1	119.4135	6.031	4	118.5982	6.388	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	119.9820	0.000	1	119.9820	0.000	1	119.4135	6.031	4	118.5982	6.388	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	118.8695	4.112	2	118.8695	16.907	2	119.4135	6.031	4	118.5982	6.388	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[6a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:C-3:	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C(C[6a]C[6a]N[6a])(NC[5a]C[6a])(CCC)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){3|C<3>}	C(C[6a]C[6a]N[6a])(NC[5a]C[6a])(CCC)	119.1070	0.000	1	119.1070	0.000	1	119.1070	0.000	1	119.1070	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[5a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(NC[5a]C)(CC3)(O)	116.6740	0.000	1	116.6740	0.000	1	116.4780	0.077	2	118.2374	14.903	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(NC[5a]C)(CC3)(O)	116.2820	0.000	1	116.2820	0.000	1	116.4780	0.077	2	118.2374	14.903	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C-3:C-3:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CCO)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC)	C(NC[5a]C)(CH3)(O)	N(C[5a]C[5a]N[5a])(CCO)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC){1|H<1>}	C(NC[5a]C)(CH3)(O)	117.0815	4.084	2	117.0815	16.675	2	117.0815	16.675	2	118.2374	14.903	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	C(NC[5a]C[6a])(CH3)(O)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|O<2>,4|C<3>}	C(NC[5a]C[6a])(CH3)(O)	124.0680	0.000	1	124.0680	0.000	1	124.0680	0.000	1	118.2374	14.903	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:4:	2:2:3:	3:3:1:	C[5a]-3:C-3:C-4:	N[5a]-2:S[5a]-2:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	120.2730	0.000	1	120.2730	0.000	1	120.2730	0.000	1	120.2730	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	122.7765	1.194	4	122.7765	1.427	4	122.7765	1.427	4	122.6630	1.488	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	123.6620	0.000	1	123.6620	0.000	1	122.4360	3.006	2	122.6630	1.488	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:3:4:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-4:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	121.2100	0.000	1	121.2100	0.000	1	122.4360	3.006	2	122.6630	1.488	6	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	2:2:3:	3:2:1:	C[5a]-3:C-4:C-3:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|B<4>,1|H<1>}	C(NC[5a]C)(OC)(O)	119.7275	0.040	2	119.7275	0.002	2	119.7082	0.473	5	119.7082	0.473	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	2:2:3:	3:2:1:	C[5a]-3:C-4:C-3:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|S<4>}	C(NC[5a]C)(OC)(O)	118.5730	0.000	1	118.5730	0.000	1	119.7082	0.473	5	119.7082	0.473	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	2:2:3:	3:2:1:	C[5a]-3:C-4:C-3:	N[5a]-2:S[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]S[5a])(CH3)(COO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]S[5a])(CH3)(COO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	C(NC[5a]C)(OC)(O)	120.2565	0.035	2	120.2565	0.001	2	119.7082	0.473	5	119.7082	0.473	5	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:2:3:	3:1:1:	C[5a]-3:C-4:C-3:	C[5a]-3:S[5a]-2:N-3:	N-3:H-1:H-1:	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	C(NC[5a]C)(H)2	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	C(NC[5a]C)(H)2	123.1590	0.000	1	123.1590	0.000	1	123.1590	0.000	1	123.1590	0.000	1	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:2:3:	3:2:1:	C[5a]-3:C-4:C-3:	N[5a]-3:N[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(CCHH)(COO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC)	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]2)(CCHH)(COO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC){2|C<3>}	C(NC[5a]C)(OC)(O)	122.0440	0.000	1	122.0440	0.000	1	121.6783	0.135	3	121.6783	0.135	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:2:3:	3:2:1:	C[5a]-3:C-4:C-3:	N[5a]-3:N[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC)	C(NC[5a]C)(OC)(O)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC){2|C<3>}	C(NC[5a]C)(OC)(O)	121.4955	0.264	2	121.4955	0.070	2	121.6783	0.135	3	121.6783	0.135	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:2:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a]-3:O[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]O[5a])(CC3)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCC)	C(NC[5a]C)(CH3)(O)	N(C[5a]C[5a]O[5a])(CC3)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCC){1|H<1>,1|O<2>}	C(NC[5a]C)(CH3)(O)	119.4930	0.000	1	119.4930	0.000	1	119.4930	0.000	1	122.5222	5.841	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:2:3:	3:4:1:	C[5a]-3:C-4:C-3:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCHH)(CCO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC)	C(NC[5a]C)(CC3)(O)	N(C[5a]N[5a]2)(CCHH)(CCO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC){1|H<1>}	C(NC[5a]C)(CC3)(O)	124.9740	0.000	1	124.9740	0.000	1	123.5320	2.643	3	122.5222	5.841	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:2:3:	3:4:1:	C[5a]-3:C-4:C-3:	N[5a]-3:N[5a]-2:N-3:	N-3:C-4:O-1:	N(C[5a]N[5a]2)(CCHH)(CCO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC)	C(NC[5a]C)(CCCH)(O)	N(C[5a]N[5a]2)(CCHH)(CCO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC){1|H<1>}	C(NC[5a]C)(CCCH)(O)	122.8110	1.472	2	122.8110	2.167	2	123.5320	2.643	3	122.5222	5.841	4	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	124.3640	0.000	1	124.3640	0.000	1	124.3640	0.000	1	122.7347	2.139	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:C-4:C-3:	C[5a]-3:C[5a]-3:N-3:	N-3:N-3:O-1:	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C(NC[5a]C)(NCH)(O)	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C(NC[5a]C)(NCH)(O)	121.5360	0.000	1	121.5360	0.000	1	121.5360	0.000	1	122.7347	2.139	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:3:1:	C[5a]-3:S-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-3:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C(NC[5a]S)(CCH)(O)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C(NC[5a]S)(CCH)(O)	122.3040	0.000	1	122.3040	0.000	1	122.3040	0.000	1	122.7347	2.139	3	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NCC)	C(NC[5a]C)(CCHH)(O)	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NCC){5|C<3>}	C(NC[5a]C)(CCHH)(O)	119.2550	0.000	1	119.2550	0.000	1	121.8800	13.781	2	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCC)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCC){2|H<1>,4|C<3>}	C(NC[5a]C)(CC3)(O)	124.5050	0.000	1	124.5050	0.000	1	121.8800	13.781	2	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	C[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C(NC[5a]C)(CCHN)(O)	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C(NC[5a]C)(CCHN)(O)	124.1620	0.000	1	124.1620	0.000	1	124.1620	0.000	1	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	N[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	C(NC[5a]C)(CClHH)(O)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	C(NC[5a]C)(CClHH)(O)	122.0360	0.028	2	122.0360	0.001	2	121.8080	0.156	3	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:C-4:C-3:	N[5a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	C(NC[5a]C)(CH3)(O)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	C(NC[5a]C)(CH3)(O)	121.3520	0.000	1	121.3520	0.000	1	121.8080	0.156	3	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:S-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C(NC[5a]S)(CCHH)(O)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C(NC[5a]S)(CCHH)(O)	118.7750	0.000	1	118.7750	0.000	1	118.7750	0.000	1	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP2_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:S-4:C-3:	C[5a]-3:N[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	C(NC[5a]S)(CH3)(O)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C(NC[5a]S)(CH3)(O)	122.4650	0.000	1	122.4650	0.000	1	122.4650	0.000	1	121.8233	4.182	8	124.0543	5.719	418	124.0543	5.719	418
956	727	930	0:SP3_SP2_SP2	N	C[5a]	C	3:3:1:	3:2:3:	3:2:1:	C[5a]-3:C-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N-3:O-2:O-1:	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH)	C(NC[5a]H)(OC)(O)	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(OC)(O)	119.3290	0.000	1	119.3290	0.000	1	119.3290	0.000	1	119.3290	0.000	1	118.8127	6.071	6	118.8127	6.071	6
956	727	930	0:SP3_SP2_SP2	N	C[5a]	C	3:3:1:	3:3:3:	3:2:2:	C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:N-3:	N-3:N-2:S-2:	N(C[5a]C[5a]2)(CNS)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C(NC[5a]H)(NC)(SC)	N(C[5a]C[5a]2)(CNS)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|C<3>,1|C<4>}	C(NC[5a]H)(NC)(SC)	121.8610	0.000	1	121.8610	0.000	1	121.8610	0.000	1	121.8610	0.000	1	118.8127	6.071	6	118.8127	6.071	6
956	727	930	0:SP3_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[6a]-3:N-3:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(C[6a]C[6a]2)(NC[5a]C)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(NC[5a]C)(O)	115.1270	0.000	1	115.1270	0.000	1	115.1270	0.000	1	115.1270	0.000	1	118.8127	6.071	6	118.8127	6.071	6
956	727	930	0:SP3_SP2_SP2	N	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC)	C(NC[5a]C)(CC3)(O)	N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NCC){1|H<1>,4|C<3>}	C(NC[5a]C)(CC3)(O)	119.6630	0.000	1	119.6630	0.000	1	119.6630	0.000	1	119.6630	0.000	1	118.8127	6.071	6	118.8127	6.071	6
956	727	930	0:SP3_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a]-3:S-4:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	N-3:C-4:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C(NC[5a]S)(CCHH)(O)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C(NC[5a]S)(CCHH)(O)	120.2120	0.000	1	120.2120	0.000	1	120.2120	0.000	1	120.2120	0.000	1	118.8127	6.071	6	118.8127	6.071	6
956	727	930	0:SP3_SP2_SP2	N	C[5a]	C	3:4:3:	3:3:3:	4:3:1:	C[5a]-3:S-4:C-3:	C[5a]-3:N[5a]-3:N-3:	C-4:N-3:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	C(CC[6a]HH)(NC[5a]S)(O)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	C(CC[6a]HH)(NC[5a]S)(O)	116.6840	0.000	1	116.6840	0.000	1	116.6840	0.000	1	116.6840	0.000	1	118.8127	6.071	6	118.8127	6.071	6