956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	119.9000	0.000	1	119.9000	0.000	1	118.9008	0.846	6	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	117.9685	0.144	2	117.9685	0.021	2	118.9008	0.846	6	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	119.1893	0.782	3	119.1893	0.611	3	118.9008	0.846	6	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	118.3833	2.080	6	118.3833	4.325	6	118.1346	4.037	7	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.6420	0.000	1	116.6420	0.000	1	118.1346	4.037	7	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.8898	2.079	5	119.8898	4.322	5	119.8898	4.322	5	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.1310	0.000	1	120.1310	0.000	1	120.1310	0.000	1	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.9823	2.012	3	119.9823	4.049	3	118.2040	4.635	8	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.8097	1.795	3	116.8097	3.221	3	118.2040	4.635	8	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.6470	0.000	1	116.6470	0.000	1	118.2040	4.635	8	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.6090	0.000	1	118.6090	0.000	1	118.2040	4.635	8	118.7244	3.529	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[5]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5,6]C[5])(SCOO)(CH3)	C(NC[5]S)(H)3	S(NC[5]C)(CH3)(O)2	N(C[5]C[5,6]C[5])(SCOO)(CH3)	C(NC[5]S)(H)3	S(NC[5]C)(CH3)(O)2	118.0460	0.000	1	118.0460	0.000	1	118.0460	0.000	1	118.5378	2.620	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[5a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	S(NC[5a]C)(CH3)(O)2	119.5035	2.756	2	119.5035	7.593	2	118.0784	4.610	5	118.5378	2.620	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[5a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	S(NC[5a]C)(CH3)(O)2	117.1283	1.427	3	117.1283	2.038	3	118.0784	4.610	5	118.5378	2.620	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	S(NC[6a]C)(CH3)(O)2	119.2873	1.771	3	119.2873	3.137	3	118.9363	1.766	7	118.5378	2.620	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]N[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	S(NC[6a]C)(CH3)(O)2	N(C[6a]N[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	S(NC[6a]C)(CH3)(O)2	118.6730	1.107	4	118.6730	1.224	4	118.9363	1.766	7	118.5378	2.620	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	4:3:1:1:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]C[6])(SCOO)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(CC[6a]C[6])(SCOO)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	118.1270	0.000	1	118.1270	0.000	1	117.9870	0.039	2	117.9870	0.039	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	4:3:1:1:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CN[5]C)(SCOO)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(CN[5]C)(SCOO)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	117.8470	0.000	1	117.8470	0.000	1	117.9870	0.039	2	117.9870	0.039	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:2:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.2940	0.000	1	118.2940	0.000	1	118.2940	0.000	1	118.2940	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[4]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	118.4780	2.821	2	118.4780	7.960	2	118.4780	7.960	2	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	117.7240	0.000	1	117.7240	0.000	1	117.7240	0.000	1	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.9290	0.683	2	118.9290	0.467	2	118.9467	0.234	3	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.9820	0.000	1	118.9820	0.000	1	118.9467	0.234	3	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[6a]O)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[6a]O)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.4860	0.000	1	118.4860	0.000	1	118.4860	0.000	1	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	120.2880	0.000	1	120.2880	0.000	1	119.5872	2.748	4	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCC)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCC)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	120.8470	0.000	1	120.8470	0.000	1	119.5872	2.748	4	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.6070	2.061	2	118.6070	4.246	2	119.5872	2.748	4	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.0425	1.083	2	119.0425	1.172	2	119.3448	2.737	5	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.5463	2.176	3	119.5463	4.736	3	119.3448	2.737	5	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	122.3210	0.000	1	122.3210	0.000	1	122.3210	0.000	1	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	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(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.2890	0.000	1	121.2890	0.000	1	118.1934	5.733	13	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	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(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.5040	0.000	1	120.5040	0.000	1	118.1934	5.733	13	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.6530	1.357	5	119.6530	1.842	5	118.1934	5.733	13	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	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(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.9080	0.382	2	116.9080	0.146	2	118.1934	5.733	13	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	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(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.6600	1.497	4	115.6600	2.242	4	118.1934	5.733	13	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.6977	1.402	4	119.6977	1.966	4	118.1957	6.889	12	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.6732	2.890	6	116.6732	8.353	6	118.1957	6.889	12	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCN)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCN)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.7595	0.547	2	119.7595	0.299	2	118.1957	6.889	12	118.6253	4.828	42	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(CC[6a]C[6])(NC[6a]S)(H)2	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(CC[6a]C[6])(NC[6a]S)(H)2	S(NC[6a]C)(CF3)(O)2	119.8470	0.000	1	119.8470	0.000	1	119.8470	0.000	1	119.2050	1.204	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	S(NC[6a]C)(CH3)(O)2	117.9380	0.000	1	117.9380	0.000	1	118.8840	1.790	2	119.2050	1.204	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CC[6]C)(H)2	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CC[6]C)(H)2	S(NC[6a]C)(CF3)(O)2	119.8300	0.000	1	119.8300	0.000	1	118.8840	1.790	2	119.2050	1.204	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	N[5a]-3:N-3:C-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.1950	0.000	1	120.1950	0.000	1	118.8730	3.495	2	118.8730	3.495	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:3:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	N[5a]-3:N-3:C-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.5510	0.000	1	117.5510	0.000	1	118.8730	3.495	2	118.8730	3.495	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.9700	0.163	2	119.9700	0.026	2	120.3793	0.516	3	120.3793	0.516	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:3:4:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(CHHO)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(CHHO)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.1980	0.000	1	121.1980	0.000	1	120.3793	0.516	3	120.3793	0.516	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CC3)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CC3)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.2300	0.448	2	116.2300	0.201	2	118.1105	4.783	4	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.9910	0.064	2	119.9910	0.004	2	118.1105	4.783	4	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CBrCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CBrCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.8780	0.000	1	120.8780	0.000	1	118.9221	4.042	24	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.5280	1.915	3	119.5280	3.666	3	118.9221	4.042	24	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.1499	1.669	14	119.1499	2.785	14	118.9221	4.042	24	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHI)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHI)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.5670	0.000	1	115.5670	0.000	1	118.9221	4.042	24	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHO)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHO)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.1530	0.805	2	121.1530	0.648	2	118.9221	4.042	24	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.2323	0.325	3	116.2323	0.105	3	118.9221	4.042	24	118.8061	4.058	28	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C(NC[5a]S)(CCHH)(H)2	S(NC[5a]C)(CF3)(O)2	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C(NC[5a]S)(CCHH)(H)2	S(NC[5a]C)(CF3)(O)2	120.6050	0.000	1	120.6050	0.000	1	118.4723	3.663	3	119.1166	1.511	12	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[5a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C(NC[5a]S)(CCHH)(H)2	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C(NC[5a]S)(CCHH)(H)2	S(NC[5a]C)(CH3)(O)2	117.4060	0.710	2	117.4060	0.504	2	118.4723	3.663	3	119.1166	1.511	12	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCCH)(H)2	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCCH)(H)2	S(NC[6a]C)(CH3)(O)2	119.3500	0.000	1	119.3500	0.000	1	119.3313	0.955	9	119.1166	1.511	12	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCHH)(H)2	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCHH)(H)2	S(NC[6a]C)(CF3)(O)2	120.3430	0.000	1	120.3430	0.000	1	119.3313	0.955	9	119.1166	1.511	12	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCHH)(H)2	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCHH)(H)2	S(NC[6a]C)(CH3)(O)2	118.9998	1.004	6	118.9998	1.007	6	119.3313	0.955	9	119.1166	1.511	12	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CH3)(H)2	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CH3)(H)2	S(NC[6a]C)(CH3)(O)2	120.2900	0.000	1	120.2900	0.000	1	119.3313	0.955	9	119.1166	1.511	12	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:2:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:O-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(NC[6a]S)(CCCH)(OC)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(NC[6a]S)(CCCH)(OC)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.3970	0.000	1	121.3970	0.000	1	121.3970	0.000	1	121.3970	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:3:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	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	118.6210	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C(NC[5a]S)(CH3)2(H)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C(NC[5a]S)(CH3)2(H)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.9850	0.000	1	119.9850	0.000	1	119.9850	0.000	1	119.3317	0.327	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(NC[6a]S)(CBrCH)(CBrHH)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(NC[6a]S)(CBrCH)(CBrHH)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.9210	0.000	1	118.9210	0.000	1	119.0050	0.014	2	119.3317	0.327	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(NC[6a]S)(CCHH)(CH3)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(NC[6a]S)(CCHH)(CH3)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.0890	0.000	1	119.0890	0.000	1	119.0050	0.014	2	119.3317	0.327	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	3:4:4:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:C-4:C-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CC3)	C(NC[6a]S)(CH3)2(CCC)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)(CC3)	C(NC[6a]S)(CH3)2(CCC)	S(NC[6a]C)(CF3)(O)2	121.5800	0.000	1	121.5800	0.000	1	121.5800	0.000	1	121.5800	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	118.4869	7.765	8	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(CC[6a]HO)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(CC[6a]HO)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.8320	2.141	2	118.8320	4.584	2	118.8320	4.584	2	118.4869	7.765	8	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.4850	3.588	3	116.4850	12.877	3	116.4850	12.877	3	118.4869	7.765	8	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6a]C[6]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6a]C[6]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.8830	0.000	2	120.8830	0.000	2	120.8830	0.000	2	118.4869	7.765	8	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	4:3:2:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	C-4:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(CC[6a]HN)(NC[6a]S)(OC)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(CC[6a]HN)(NC[6a]S)(OC)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	121.1570	0.000	1	121.1570	0.000	1	121.1570	0.000	1	121.1570	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	3:4:4:	4:3:3:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	C-4:N-3:C-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.8240	0.000	1	119.8240	0.000	1	119.8240	0.000	1	119.8240	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	3:1:1:1:	3:3:1:1:	S-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5a]O)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5a]O)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	118.2190	0.000	1	118.2190	0.000	1	117.9595	0.135	2	117.9595	0.135	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	3:1:1:1:	3:3:1:1:	S-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CNiC)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CNiC)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	117.7000	0.000	1	117.7000	0.000	1	117.9595	0.135	2	117.9595	0.135	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	3:1:1:1:	4:3:1:1:	S-4:C-3:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CClC)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(SCOO)(CClC)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	118.4360	0.000	1	118.4360	0.000	1	118.4360	0.000	1	118.4360	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	3:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CNO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CNO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.5120	0.000	1	119.5120	0.000	1	119.5120	0.000	1	119.5120	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	4:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]O)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]O)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.7250	0.000	1	118.7250	0.000	1	119.0397	2.485	6	119.0397	2.485	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	4:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[4]H)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[4]H)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.5580	1.339	2	119.5580	1.794	2	119.0397	2.485	6	119.0397	2.485	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	4:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]H)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]H)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.4580	0.000	1	117.4580	0.000	1	119.0397	2.485	6	119.0397	2.485	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	4:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]C)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]C)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.5820	0.000	1	117.5820	0.000	1	119.0397	2.485	6	119.0397	2.485	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	4:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.3570	0.000	1	121.3570	0.000	1	119.0397	2.485	6	119.0397	2.485	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:3:4:	4:3:3:1:	3:3:1:1:	S-4:C-3:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]H)(CCCH)	C(CH3)(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]H)(CCCH)	C(CH3)(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.8630	0.000	1	120.8630	0.000	1	120.8630	0.000	1	120.8630	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:2:1:1:	3:3:1:1:	S-4:C-4:H-1:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	124.6230	0.000	1	124.6230	0.000	1	124.6230	0.000	1	124.6230	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:2:1:1:	C-4:S-4:H-1:	N-3:N-3:H-1:H-1:	N-3:O-2:O-1:O-1:	N(CHHN)(SO3)(H)	C(NHS)2(H)2	S(NCH)(OC)(O)2	N(CHHN)(SO3)(H)	C(NHS)2(H)2	S(NCH)(OC)(O)2	123.9620	0.000	1	123.9620	0.000	1	123.9620	0.000	1	123.9620	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.9130	1.969	2	121.9130	3.875	2	120.2808	3.408	5	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]S[6a])(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]S[6a])(NCH)(O)2	119.9440	0.000	1	119.9440	0.000	1	120.2808	3.408	5	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	118.6970	0.000	1	118.6970	0.000	1	120.2808	3.408	5	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.9370	0.000	1	118.9370	0.000	1	120.2808	3.408	5	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CC[6a]HH)(SNOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(NCH)2(O)2	N(CC[6a]HH)(SNOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(NCH)2(O)2	118.8910	1.434	2	118.8910	2.056	2	118.8910	2.056	2	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[5]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[5]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	117.6680	0.000	1	117.6680	0.000	1	120.7359	6.116	12	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]O)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]O)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.4340	0.000	1	121.4340	0.000	1	120.7359	6.116	12	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.9010	2.365	2	119.9010	5.591	2	120.7359	6.116	12	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	122.7015	0.353	2	122.7015	0.125	2	120.7359	6.116	12	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.7540	2.917	6	120.7540	8.507	6	120.7359	6.116	12	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.6920	0.000	1	118.6920	0.000	1	118.6920	0.000	1	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	N-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CHHN)(H)	C(NHS)2(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CHHN)(H)	C(NHS)2(H)2	S(C[6a]C[6a]2)(NCH)(O)2	123.0840	0.897	4	123.0840	0.804	4	123.0840	0.804	4	120.7935	5.190	24	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.4970	0.000	1	122.4970	0.000	1	122.4970	0.000	1	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.5540	1.629	2	122.5540	2.654	2	122.5540	2.654	2	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.6220	0.830	2	122.6220	0.689	2	121.3370	4.199	5	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.1170	0.000	1	123.1170	0.000	1	121.3370	4.199	5	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.8660	0.000	1	118.8660	0.000	1	121.3370	4.199	5	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.4580	0.000	1	119.4580	0.000	1	121.3370	4.199	5	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.5370	0.000	1	121.5370	0.000	1	121.5370	0.000	1	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.8550	0.000	1	118.8550	0.000	1	118.8550	0.000	1	121.4682	3.310	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:3:4:3:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]2C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	126.3635	0.098	2	126.3635	0.010	2	126.3635	0.010	2	126.3635	0.010	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.2150	0.000	1	124.2150	0.000	1	124.2150	0.000	1	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.5310	0.000	1	119.5310	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.8050	0.000	1	120.8050	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.6813	0.835	7	121.6813	0.697	7	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9580	3.718	3	121.9580	13.824	3	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.4850	2.250	5	124.4850	5.063	5	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.5340	0.006	2	121.5340	0.000	2	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.8730	0.000	1	120.8730	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.4490	0.000	1	119.4490	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.0890	0.000	1	120.0890	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.5690	0.000	1	124.5690	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.0820	0.000	1	123.0820	0.000	1	122.1472	4.796	24	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.8340	0.000	1	122.8340	0.000	1	122.8340	0.000	1	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.0730	0.000	1	123.0730	0.000	1	123.0730	0.000	1	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.1140	0.000	1	123.1140	0.000	1	121.1950	3.339	3	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PO3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PO3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.2355	1.074	2	120.2355	1.154	2	121.1950	3.339	3	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CN[5]O)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CN[5]O)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.8250	0.000	1	123.8250	0.000	1	123.8250	0.000	1	122.2279	4.264	31	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]CH)(SCOO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	S(CH3)(NCH)(O)2	N(CC[6a]CH)(SCOO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	S(CH3)(NCH)(O)2	121.7570	0.000	1	121.7570	0.000	1	121.7570	0.000	1	121.7570	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:4:3:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	131.1880	0.000	1	131.1880	0.000	1	128.9305	10.193	2	128.9305	10.193	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:4:3:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	S(C[6a]C[6a]N[6a])(NCH)(O)2	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	S(C[6a]C[6a]N[6a])(NCH)(O)2	126.6730	0.000	1	126.6730	0.000	1	128.9305	10.193	2	128.9305	10.193	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	3:4:4:3:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:P-4:N-3:	C-4:N-3:O-1:O-1:	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	S(CC3)(NCH)(O)2	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	S(CC3)(NCH)(O)2	124.2460	0.000	1	124.2460	0.000	1	124.2460	0.000	1	124.2460	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.8850	0.000	1	119.8850	0.000	1	119.8850	0.000	1	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	122.0200	0.000	1	122.0200	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	122.2130	0.102	2	122.2130	0.010	2	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.1060	3.242	3	121.1060	10.509	3	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCHS)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCHS)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.4230	0.000	1	118.4230	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]2H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]2H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.6580	2.285	2	121.6580	5.223	2	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.4910	0.000	1	118.4910	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	116.3720	0.000	1	116.3720	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]ClH)(NHS)(H)2	S(C[6a]C[6a]N[6a])(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]ClH)(NHS)(H)2	S(C[6a]C[6a]N[6a])(NCH)(O)2	124.3220	0.000	1	124.3220	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.9763	1.990	3	121.9763	3.960	3	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	122.5660	0.000	1	122.5660	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.2870	0.000	1	121.2870	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CHHS)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CHHS)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	117.8360	0.000	1	117.8360	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CN[6]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CN[6]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.5430	0.000	1	121.5430	0.000	1	121.0447	5.561	19	120.9867	5.336	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	S(CC3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	S(CC3)(NCH)(O)2	121.4990	0.000	1	121.4990	0.000	1	121.9545	0.415	2	119.9907	3.062	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CN[6a]HH)(NHS)(H)2	S(CH3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CN[6a]HH)(NHS)(H)2	S(CH3)(NCH)(O)2	122.4100	0.000	1	122.4100	0.000	1	121.9545	0.415	2	119.9907	3.062	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:O-1:	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[5]C[5]2Fe)(NCH)(O)2	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[5]C[5]2Fe)(NCH)(O)2	119.0087	1.053	4	119.0087	1.109	4	119.0087	1.109	4	119.9907	3.062	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:2:1:	3:3:1:1:	S-4:C-4:H-1:	Si-4:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.5510	0.000	1	120.5510	0.000	1	120.5510	0.000	1	120.5510	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	2:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	O-2:N-3:O-1:O-1:	N(CCCH)(SO3)(H)	C(CCCH)(COO)(NHS)(H)	S(OC[6a])(NCH)(O)2	N(CCCH)(SO3)(H)	C(CCCH)(COO)(NHS)(H)	S(OC[6a])(NCH)(O)2	119.7870	0.000	1	119.7870	0.000	1	119.7870	0.000	1	119.7870	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:O-1:	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	S(NCH)2(O)2	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	S(NCH)2(O)2	120.7020	0.000	1	120.7020	0.000	1	120.7020	0.000	1	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.6580	0.000	1	118.6580	0.000	1	120.7386	2.654	9	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.9986	1.529	8	120.9986	2.338	8	120.7386	2.654	9	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.3900	1.857	3	121.3900	3.448	3	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	122.5080	0.000	1	122.5080	0.000	1	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.4960	0.000	1	120.4960	0.000	1	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.4387	1.751	4	122.4387	3.066	4	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.6320	0.000	1	119.6320	0.000	1	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CClCC)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CClCC)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.6590	0.000	1	121.6590	0.000	1	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.8495	4.044	2	124.8495	16.353	2	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.4677	1.130	3	121.4677	1.278	3	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.4190	0.000	1	121.4190	0.000	1	121.9848	3.910	17	121.5219	3.601	27	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CC3)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CC3)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	123.6930	0.000	1	123.6930	0.000	1	123.6930	0.000	1	123.6930	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CCCH)(SO3)(H)	C(CCHO)(CH3)(NHS)(H)	S(NCH)(OC)(O)2	N(CCCH)(SO3)(H)	C(CCHO)(CH3)(NHS)(H)	S(NCH)(OC)(O)2	123.5140	0.000	1	123.5140	0.000	1	123.5140	0.000	1	123.5140	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5]-4:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5]C[6]H)(SC[6a]OO)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5]C[6]H)(SC[6a]OO)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.3490	0.000	1	124.3490	0.000	1	124.3490	0.000	1	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	126.2330	0.000	1	126.2330	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.5050	0.000	1	123.5050	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.5415	2.913	2	123.5415	8.483	2	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.0250	0.000	1	124.0250	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	127.3940	0.685	3	127.3940	0.469	3	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	126.4670	0.000	1	126.4670	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.0770	0.141	2	122.0770	0.020	2	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.9610	0.000	1	122.9610	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHN)(CF3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHN)(CF3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.3440	0.000	1	123.3440	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CF3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CF3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.0020	0.000	1	124.0020	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.0650	0.000	1	123.0650	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.2490	1.543	2	124.2490	2.381	2	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	125.6415	1.394	2	125.6415	1.942	2	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.4985	0.245	2	124.4985	0.060	2	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.9810	0.000	1	118.9810	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.3240	0.000	1	121.3240	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CNiOO)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CNiOO)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.0820	0.000	1	122.0820	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.8840	0.000	1	122.8840	0.000	1	124.0428	4.714	25	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHP)(H)	C(CC[6a]HH)(PCOO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHP)(H)	C(CC[6a]HH)(PCOO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.1610	0.000	1	124.1610	0.000	1	124.1610	0.000	1	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.8520	0.580	2	119.8520	0.336	2	119.8520	0.336	2	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.8230	0.000	1	121.8230	0.000	1	123.8160	7.944	2	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	125.8090	0.000	1	125.8090	0.000	1	123.8160	7.944	2	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.8050	0.000	1	123.8050	0.000	1	123.8050	0.000	1	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	125.3825	0.524	2	125.3825	0.275	2	125.3825	0.275	2	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	P-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHP)(H)	C(PC[6]OO)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHP)(H)	C(PC[6]OO)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.5680	0.000	1	123.5680	0.000	1	123.5680	0.000	1	123.8587	4.698	35	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CCHN)(CC3)(NHS)(H)	S(CF3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CCHN)(CC3)(NHS)(H)	S(CF3)(NCH)(O)2	124.6450	0.000	1	124.6450	0.000	1	125.7365	2.383	2	125.7365	2.383	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CHHP)(CC3)(NHS)(H)	S(CF3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CHHP)(CC3)(NHS)(H)	S(CF3)(NCH)(O)2	126.8280	0.000	1	126.8280	0.000	1	125.7365	2.383	2	125.7365	2.383	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	126.0505	0.633	4	126.0505	0.400	4	125.5090	0.655	9	125.5090	0.655	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	125.0438	0.798	4	125.0438	0.637	4	125.5090	0.655	9	125.5090	0.655	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CH3)(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CH3)(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	125.2040	0.000	1	125.2040	0.000	1	125.5090	0.655	9	125.5090	0.655	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	127.3340	0.000	1	127.3340	0.000	1	127.6400	0.187	2	127.6400	0.187	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CHHS)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CHHS)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	127.9460	0.000	1	127.9460	0.000	1	127.6400	0.187	2	127.6400	0.187	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	4:3:2:2:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:N-2:N-2:	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	S(CH3)(NCH)(NC)2	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	S(CH3)(NCH)(NC)2	131.6050	0.000	1	131.6050	0.000	1	131.6050	0.000	1	131.6050	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:2:	3:1:1:1:	3:3:1:1:	S-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(NO)	C(NNS)(H)3	S(C[6a]C[6a]2)(NCN)(O)2	N(SC[6a]OO)(CH3)(NO)	C(NNS)(H)3	S(C[6a]C[6a]2)(NCN)(O)2	122.3820	0.000	1	122.3820	0.000	1	122.3820	0.000	1	122.3820	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:2:	3:2:1:1:	3:3:1:1:	S-4:C-4:N-2:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	S(C[6a]C[6a]2)(NCN)(O)2	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	S(C[6a]C[6a]2)(NCN)(O)2	121.4420	1.694	2	121.4420	2.870	2	121.4420	2.870	2	121.4420	2.870	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:2:	3:4:3:1:	3:3:1:1:	C-4:S-4:N-2:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(NC)	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	S(C[6a]C[6a]2)(NCN)(O)2	N(CC[6a]CH)(SC[6a]OO)(NC)	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	S(C[6a]C[6a]2)(NCN)(O)2	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	118.6590	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:2:	4:3:3:1:	3:3:1:1:	S-4:C-4:S-2:	C[6]-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	121.7770	1.697	2	121.7770	2.880	2	121.7770	2.880	2	121.7770	2.880	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	116.6020	2.142	3	116.6020	4.589	3	118.0750	3.550	7	118.0750	3.550	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(CCH)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CH3)(CCH)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	118.4570	0.000	1	118.4570	0.000	1	118.0750	3.550	7	118.0750	3.550	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	119.4055	0.175	2	119.4055	0.031	2	118.0750	3.550	7	118.0750	3.550	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(CNO)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CH3)(CNO)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	119.4510	0.000	1	119.4510	0.000	1	118.0750	3.550	7	118.0750	3.550	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	S(CH3)(NCC)(O)2	118.1305	0.687	2	118.1305	0.471	2	117.4758	0.845	5	117.4758	0.845	5	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	S(CH3)(NCC)(O)2	117.0393	0.860	3	117.0393	0.740	3	117.4758	0.845	5	117.4758	0.845	5	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:2:1:1:	3:3:1:1:	S-4:C-4:C-3:	N-3:O-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.2505	0.320	2	119.2505	0.103	2	119.2505	0.103	2	119.2505	0.103	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(COO)	C(C[5a]C[5a]N[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(COO)	C(C[5a]C[5a]N[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.6240	0.000	1	120.6240	0.000	1	120.6240	0.000	1	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[5a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[5a]OO)(COO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[5a]N[5a]S[5a])(NCC)(O)2	N(CC[6a]HH)(SC[5a]OO)(COO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[5a]N[5a]S[5a])(NCC)(O)2	118.6970	0.000	1	118.6970	0.000	1	118.6970	0.000	1	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.0547	2.520	4	118.0547	6.349	4	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.4270	2.182	2	117.4270	4.762	2	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.1850	0.000	1	120.1850	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.9020	2.899	3	114.9020	8.404	3	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2515	0.698	2	118.2515	0.487	2	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.9227	2.023	7	116.9227	4.094	7	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.4140	0.000	1	118.4140	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.4770	0.216	2	119.4770	0.047	2	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.5390	0.000	1	118.5390	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.2950	0.000	1	119.2950	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.1090	0.000	1	117.1090	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.4610	0.000	1	115.4610	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.2040	0.000	1	115.2040	0.000	1	117.4038	4.622	27	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.1850	0.000	1	117.1850	0.000	1	118.4800	3.354	2	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCO)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCO)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.7750	0.000	1	119.7750	0.000	1	118.4800	3.354	2	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C[4]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[4]HH)(CCN)	C(C[4]C[4]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[4]HH)(CCN)	C(C[4]C[4]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9360	0.000	1	117.9360	0.000	1	117.9360	0.000	1	117.6287	4.404	32	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:2:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.4370	0.265	3	119.4370	0.070	3	119.4370	0.070	3	119.4370	0.070	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(COO)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(COO)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	122.2460	0.000	1	122.2460	0.000	1	122.2460	0.000	1	122.2460	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.4450	0.000	1	118.4450	0.000	1	117.2990	2.627	2	117.2990	2.627	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	116.1530	0.000	1	116.1530	0.000	1	117.2990	2.627	2	117.2990	2.627	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CCHH)(SNOO)(COO)	C(CClHH)(NCS)(H)2	S(NCC)2(O)2	N(CCHH)(SNOO)(COO)	C(CClHH)(NCS)(H)2	S(NCC)2(O)2	119.9840	0.000	1	119.9840	0.000	1	119.9840	0.000	1	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CBrC)	C(CBrHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CBrC)	C(CBrHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.8080	0.000	1	119.8080	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCC)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCC)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.5560	0.000	1	119.5560	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CC3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.6150	0.000	1	120.6150	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.1680	0.000	1	118.1680	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[3,6]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CC[3,6]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.1130	0.000	1	117.1130	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.1200	1.588	2	118.1200	2.522	2	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.6950	0.000	1	119.6950	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCO)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCO)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.7493	0.355	3	118.7493	0.126	3	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCO)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCO)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.7120	0.000	1	119.7120	0.000	1	118.9296	1.206	12	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCO)	C(C[3]C[3]O[3]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCO)	C(C[3]C[3]O[3]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.3430	0.000	1	119.3430	0.000	1	119.3430	0.000	1	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C[4]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.3460	0.000	1	116.3460	0.000	1	116.3460	0.000	1	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(CCO)	C(C[6]C[6a]C[6]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)(CCO)	C(C[6]C[6a]C[6]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.7710	0.000	1	120.7710	0.000	1	120.7710	0.000	1	118.9749	1.639	16	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:S-4:C-3:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(CCH)	C(CC3)(NCS)(H)2	S(CC[6a]HH)(NCC)(O)2	N(CCHH)(SCOO)(CCH)	C(CC3)(NCS)(H)2	S(CC[6a]HH)(NCC)(O)2	119.7060	3.312	2	119.7060	10.970	2	119.7060	10.970	2	120.0923	5.933	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	4:3:1:1:	C-4:S-4:C-3:	C[5,6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[5,6]HH)(SCOO)(COO)	C(C[5,6]N[5a,6]C[5,6]N[5])(NCS)(H)2	S(CH3)(NCC)(O)2	N(CC[5,6]HH)(SCOO)(COO)	C(C[5,6]N[5a,6]C[5,6]N[5])(NCS)(H)2	S(CH3)(NCC)(O)2	120.8650	0.000	1	120.8650	0.000	1	120.8650	0.000	1	120.0923	5.933	3	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	118.0610	0.000	1	118.0610	0.000	1	117.9815	0.013	2	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	117.9020	0.000	1	117.9020	0.000	1	117.9815	0.013	2	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.6690	0.000	1	116.6690	0.000	1	117.1757	1.988	3	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.4290	1.895	2	117.4290	3.591	2	117.1757	1.988	3	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	115.7670	0.000	1	115.7670	0.000	1	116.1480	0.290	2	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	116.5290	0.000	1	116.5290	0.000	1	116.1480	0.290	2	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:O-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	120.9360	0.781	2	120.9360	0.609	2	120.8498	5.967	10	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:O-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	121.0155	3.091	2	121.0155	9.553	2	120.8498	5.967	10	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:O-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a]2)(NCC)(O)2	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a]2)(NCC)(O)2	120.7658	2.947	6	120.7658	8.687	6	120.8498	5.967	10	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(SCOO)(CH3)	C(NSS)(H)3	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(SCOO)(CH3)	C(NSS)(H)3	S(C[6a]C[6a]2)(NCS)(O)2	119.7080	0.000	1	119.7080	0.000	1	119.2347	1.090	3	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CH3)	C(NSS)(H)3	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CH3)	C(NSS)(H)3	S(C[6a]C[6a]2)(NCS)(O)2	118.9980	1.358	2	118.9980	1.843	2	119.2347	1.090	3	119.2994	6.373	20	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:3:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:O-1:	N(SNNO)(CH3)2	C(NCS)(H)3	S(NCC)3(O)	N(SNNO)(CH3)2	C(NCS)(H)3	S(NCC)3(O)	121.6028	2.753	6	121.6028	7.580	6	121.6028	7.580	6	121.6028	7.580	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:4:1:1:	C[5]-4:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C(NC[5]S)(H)3	S(NC[5]C)(CH3)(O)2	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C(NC[5]S)(H)3	S(NC[5]C)(CH3)(O)2	118.9360	0.000	1	118.9360	0.000	1	118.9360	0.000	1	118.9360	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	4:3:1:1:	S-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SC[6a]OO)(SCOO)(CH3)	C(NSS)(H)3	S(CH3)(NCS)(O)2	N(SC[6a]OO)(SCOO)(CH3)	C(NSS)(H)3	S(CH3)(NCS)(O)2	117.9750	0.000	1	117.9750	0.000	1	117.9750	0.000	1	117.9750	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CC)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CC)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.3270	0.000	1	120.3270	0.000	1	120.3270	0.000	1	119.8155	0.523	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.3040	0.000	1	119.3040	0.000	1	119.3040	0.000	1	119.8155	0.523	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	4:3:1:1:	C-4:C-4:S-4:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(CCHH)(SCOO)	C(NCS)(CC)(H)2	S(CH3)(NCC)(O)2	N(CCCH)(CCHH)(SCOO)	C(NCS)(CC)(H)2	S(CH3)(NCC)(O)2	119.0210	0.000	1	119.0210	0.000	1	119.0135	0.000	2	119.0135	0.000	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	4:3:1:1:	C-4:C-4:S-4:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)2(SCOO)	C(NCS)(CC)(H)2	S(CCHH)(NCC)(O)2	N(CCHH)2(SCOO)	C(NCS)(CC)(H)2	S(CCHH)(NCC)(O)2	119.0060	0.000	1	119.0060	0.000	1	119.0135	0.000	2	119.0135	0.000	2	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:O-1:	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	S(C[6]C[6]2)(NCC)(O)2	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	S(C[6]C[6]2)(NCC)(O)2	121.8420	0.000	1	121.8420	0.000	1	121.8420	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6]-3:N-3:H-1:H-1:	N[6]-3:N-3:O-1:O-1:	N(CC[6]HH)2(SN[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	S(N[6]C[6]2)(NCC)(O)2	N(CC[6]HH)2(SN[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	S(N[6]C[6]2)(NCC)(O)2	118.6555	0.062	2	118.6555	0.004	2	118.6555	0.004	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-3:N-3:O-1:O-1:	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	S(C[6]C[6]2)(NCC)(O)2	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	S(C[6]C[6]2)(NCC)(O)2	119.0110	0.000	1	119.0110	0.000	1	119.0110	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.4245	0.671	2	119.4245	0.450	2	119.4245	0.450	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.0750	0.000	1	117.0750	0.000	1	117.0750	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	123.0340	1.718	2	123.0340	2.952	2	121.9333	5.111	3	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.7320	0.000	1	119.7320	0.000	1	121.9333	5.111	3	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.8920	0.000	1	116.8920	0.000	1	118.4840	5.069	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.0760	0.000	1	120.0760	0.000	1	118.4840	5.069	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)2	C(C[5a]C[5a]N[5a])(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[5a]HH)(SC[6a]OO)2	C(C[5a]C[5a]N[5a])(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	118.2585	0.684	2	118.2585	0.468	2	118.2585	0.468	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	117.7410	1.160	2	117.7410	1.345	2	117.8870	1.911	4	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	118.0330	2.075	2	118.0330	4.304	2	117.8870	1.911	4	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	117.7330	0.000	1	117.7330	0.000	1	117.7330	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[5]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	117.4860	0.000	1	117.4860	0.000	1	117.4860	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	121.3100	0.000	1	121.3100	0.000	1	119.3297	2.984	3	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.3395	0.291	2	118.3395	0.084	2	119.3297	2.984	3	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(NC[6]C)(NCH)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(NC[6]C)(NCH)(O)2	116.9475	0.760	2	116.9475	0.578	2	116.9475	0.578	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.5540	0.000	1	119.5540	0.000	1	119.5540	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.6288	1.529	5	117.6288	2.339	5	118.0119	1.828	8	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.1395	0.227	2	119.1395	0.052	2	118.0119	1.828	8	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.6720	0.000	1	117.6720	0.000	1	118.0119	1.828	8	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[3]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.6830	0.000	1	116.6830	0.000	1	116.6830	0.000	1	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	119.4185	1.689	2	119.4185	2.854	2	119.4185	2.854	2	118.6809	3.101	37	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)2(SCOO)	C(COO)(NCS)(H)2	S(CCHH)(NCC)(O)2	N(CCHH)2(SCOO)	C(COO)(NCS)(H)2	S(CCHH)(NCC)(O)2	119.4180	0.000	1	119.4180	0.000	1	119.5460	0.033	2	118.9344	1.861	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(CCH)(NCS)(H)2	S(CC[6a]HH)(NCC)(O)2	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(CCH)(NCS)(H)2	S(CC[6a]HH)(NCC)(O)2	119.6740	0.000	1	119.6740	0.000	1	119.5460	0.033	2	118.9344	1.861	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C[5]-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[5]HH)2(SCOO)	C(C[5]N[5]2)(NCS)(H)2	S(CC[5,5,6]HH)(NCC)(O)2	N(CC[5]HH)2(SCOO)	C(C[5]N[5]2)(NCS)(H)2	S(CC[5,5,6]HH)(NCC)(O)2	118.9035	2.222	2	118.9035	4.939	2	118.9035	4.939	2	118.9344	1.861	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(CCCH)(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(CC[5,5,6]HH)(NCC)(O)2	N(CC[6a]HH)(CCCH)(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(CC[5,5,6]HH)(NCC)(O)2	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	118.9344	1.861	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(SCOO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(CH3)(NCS)(O)2	N(CC[6a]HH)(SCOO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(CH3)(NCS)(O)2	119.4025	0.779	2	119.4025	0.606	2	119.4025	0.606	2	118.9344	1.861	7	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	120.2490	1.793	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.0560	0.000	1	118.0560	0.000	1	118.0560	0.000	1	120.2490	1.793	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	121.0430	0.000	1	121.0430	0.000	1	120.6420	0.322	2	120.2490	1.793	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.2410	0.000	1	120.2410	0.000	1	120.6420	0.322	2	120.2490	1.793	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	121.9090	0.000	1	121.9090	0.000	1	120.7120	2.866	2	120.2490	1.793	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.5150	0.000	1	119.5150	0.000	1	120.7120	2.866	2	120.2490	1.793	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	4:3:1:1:	C-4:C-4:S-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	S(CC[6a]HH)(NCC)(O)2	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	S(CC[6a]HH)(NCC)(O)2	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	120.5110	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.4970	0.000	1	118.4970	0.000	1	118.5552	4.392	6	118.5552	4.392	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.1877	0.670	3	120.1877	0.449	3	118.5552	4.392	6	118.5552	4.392	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHO)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHO)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.1355	1.165	2	116.1355	1.356	2	118.5552	4.392	6	118.5552	4.392	6	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.0610	0.000	1	120.0610	0.000	1	118.2247	3.002	3	119.1608	4.416	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	117.3065	0.972	2	117.3065	0.945	2	118.2247	3.002	3	119.1608	4.416	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	119.6375	3.289	2	119.6375	10.816	2	119.6288	5.077	6	119.1608	4.416	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	120.1675	2.570	2	120.1675	6.607	2	119.6288	5.077	6	119.1608	4.416	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	119.0815	2.604	2	119.0815	6.782	2	119.6288	5.077	6	119.1608	4.416	9	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CCHH)2(SNOO)	C(CClHH)(NCS)(H)2	S(NCC)2(O)2	N(CCHH)2(SNOO)	C(CClHH)(NCS)(H)2	S(NCC)2(O)2	120.1940	0.409	2	120.1940	0.167	2	120.1940	0.167	2	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9375	2.191	2	117.9375	4.802	2	118.6010	3.794	7	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.5150	0.000	1	119.5150	0.000	1	118.6010	3.794	7	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.0550	0.000	1	119.0550	0.000	1	118.6010	3.794	7	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.4020	0.000	1	116.4020	0.000	1	118.6010	3.794	7	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.5730	0.000	1	117.5730	0.000	1	118.6010	3.794	7	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.7870	0.000	1	121.7870	0.000	1	118.6010	3.794	7	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.0930	0.000	1	120.0930	0.000	1	120.0930	0.000	1	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.0000	0.209	2	118.0000	0.044	2	118.0000	0.044	2	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CBrCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CBrCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.7270	0.740	2	118.7270	0.547	2	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	117.3940	0.000	1	117.3940	0.000	1	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.1540	1.344	2	118.1540	1.805	2	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.5650	0.000	1	121.5650	0.000	1	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.3220	1.725	5	120.3220	2.976	5	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.2920	0.317	2	119.2920	0.100	2	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.1192	1.112	4	119.1192	1.238	4	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.5990	0.082	2	119.5990	0.007	2	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.1845	1.100	2	120.1845	1.209	2	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.9010	0.000	1	120.9010	0.000	1	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.5930	0.000	1	119.5930	0.000	1	119.5414	1.806	23	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	C(CCHH)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	C(CCHH)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	119.1625	0.713	4	119.1625	0.508	4	119.1625	0.508	4	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[5]HH)	C(C[5]C[5,6a]O[5]C)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[5]HH)	C(C[5]C[5,6a]O[5]C)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	117.8350	2.075	2	117.8350	4.304	2	117.8350	4.304	2	119.2308	2.077	41	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)2(SCOO)	C(CCHI)(NCS)(H)2	S(CF3)(NCC)(O)2	N(CCHH)2(SCOO)	C(CCHI)(NCS)(H)2	S(CF3)(NCC)(O)2	119.2518	0.552	8	119.2518	0.304	8	119.2518	0.304	8	119.2518	0.304	8	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HO)(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HO)(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	124.7780	0.000	1	124.7780	0.000	1	124.7780	0.000	1	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.7350	0.000	1	118.7350	0.000	1	118.7350	0.000	1	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	122.0940	0.000	1	122.0940	0.000	1	122.0940	0.000	1	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	121.5110	0.000	1	121.5110	0.000	1	119.9729	3.280	7	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHO)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHO)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	117.7005	0.462	2	117.7005	0.213	2	119.9729	3.280	7	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.4880	0.000	1	120.4880	0.000	1	119.9729	3.280	7	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CH3)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CH3)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	122.1780	0.000	1	122.1780	0.000	1	119.9729	3.280	7	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.1160	1.266	2	120.1160	1.602	2	119.9729	3.280	7	120.5417	5.062	10	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	S(CH3)(NCC)(O)2	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	S(CH3)(NCC)(O)2	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:3:4:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C-4:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C(CC[6]HH)(NC[6]S)(CH3)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C(CC[6]HH)(NC[6]S)(CH3)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.9360	0.000	1	117.9360	0.000	1	117.9360	0.000	1	117.9360	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	C[6]-4:S-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	115.9270	0.000	1	115.9270	0.000	1	115.9270	0.000	1	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.4170	0.779	2	120.4170	0.607	2	120.2965	4.813	11	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.7070	0.526	2	120.7070	0.277	2	120.2965	4.813	11	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.1860	2.229	2	119.1860	4.968	2	120.2965	4.813	11	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH3)(NCS)(H)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH3)(NCS)(H)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	121.2250	0.000	1	121.2250	0.000	1	120.2965	4.813	11	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)2	C(CH3)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)2	C(CH3)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.3543	3.586	4	120.3543	12.857	4	120.2965	4.813	11	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.8170	0.000	1	120.8170	0.000	1	120.8170	0.000	1	120.0005	5.530	13	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP2_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(CCCH)(SCOO)	C(CCFH)(CCHH)(NCS)(H)	S(CC[5,5,6]HH)(NCC)(O)2	N(CC[6a]HH)(CCCH)(SCOO)	C(CCFH)(CCHH)(NCS)(H)	S(CC[5,5,6]HH)(NCC)(O)2	120.9580	0.000	1	120.9580	0.000	1	120.9580	0.000	1	120.9580	0.000	1	120.0390	7.423	589	120.0390	7.423	589
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	116.7700	1.809	2	116.7700	3.272	2	116.7700	3.272	2	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.0790	0.000	1	116.0790	0.000	1	116.3080	0.105	2	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.5370	0.000	1	116.5370	0.000	1	116.3080	0.105	2	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	S(C[6a]C[6a]2)(NC[5a]C)(O)2	118.4470	1.864	6	118.4470	3.474	6	117.8856	4.075	8	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	S(C[6a]C[6a]2)(NC[5a]C)(O)2	116.2015	1.896	2	116.2015	3.594	2	117.8856	4.075	8	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.4100	0.000	1	117.4100	0.000	1	117.4100	0.000	1	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.1535	1.182	2	119.1535	1.396	2	117.2781	2.035	7	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.6542	0.464	4	116.6542	0.215	4	117.2781	2.035	7	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.0230	0.000	1	116.0230	0.000	1	117.2781	2.035	7	117.3799	2.593	20	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[5a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	S(NC[5a]C)(CH3)(O)2	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	S(NC[5a]C)(CH3)(O)2	117.5360	0.000	1	117.5360	0.000	1	117.5360	0.000	1	117.4560	0.349	3	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	3:4:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	S(NC[6a]C)(CH3)(O)2	117.4160	0.830	2	117.4160	0.689	2	117.4160	0.689	2	117.4560	0.349	3	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:1:1:1:	4:3:1:1:	C[6a]-3:S-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-4:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	C(NC[6a]S)(H)3	S(C[5]C[5]2H)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	C(NC[6a]S)(H)3	S(C[5]C[5]2H)(NC[6a]C)(O)2	116.7280	0.000	1	116.7280	0.000	1	116.7280	0.000	1	116.7280	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:2:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:O-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	C(NC[6a]S)(OC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	C(NC[6a]S)(OC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.5330	0.000	1	118.5330	0.000	1	118.5330	0.000	1	118.5330	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[4]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	117.1980	0.000	1	117.1980	0.000	1	117.1980	0.000	1	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5,6]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	118.2305	0.716	2	118.2305	0.513	2	118.2305	0.513	2	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	117.2980	0.000	1	117.2980	0.000	1	116.9800	2.429	3	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	116.8210	2.169	2	116.8210	4.706	2	116.9800	2.429	3	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	115.3030	0.000	1	115.3030	0.000	1	115.2873	1.070	3	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[5a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	115.2795	1.463	2	115.2795	2.140	2	115.2873	1.070	3	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	118.4570	2.499	2	118.4570	6.245	2	118.4570	6.245	2	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	115.1620	0.000	1	115.1620	0.000	1	115.1620	0.000	1	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	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(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.4410	0.000	1	116.4410	0.000	1	116.9595	3.160	6	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.5947	0.624	3	117.5947	0.389	3	116.9595	3.160	6	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	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(C[6a]C[6a]2)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.2660	3.547	2	116.2660	12.580	2	116.9595	3.160	6	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	116.3670	0.519	9	116.3670	0.269	9	116.7763	0.928	14	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.1863	1.559	3	117.1863	2.431	3	116.7763	0.928	14	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(COO)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(COO)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	118.0030	0.168	2	118.0030	0.028	2	116.7763	0.928	14	116.8488	1.971	32	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[5a]-3:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(NC[5a]C)(CCHH)(O)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	S(NC[5a]C)(CCHH)(O)2	120.5080	0.000	1	120.5080	0.000	1	120.5080	0.000	1	116.8032	5.500	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:3:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	S(NC[6a]C)(CH3)(O)2	115.8770	1.270	4	115.8770	1.614	4	115.8770	1.614	4	116.8032	5.500	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	C(NC[5]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	C(NC[5]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[5]C)(O)2	118.9250	0.000	1	118.9250	0.000	1	118.9250	0.000	1	117.7219	3.587	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	117.4050	0.000	1	117.4050	0.000	1	117.4050	0.000	1	117.7219	3.587	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCCH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	119.5380	0.000	1	119.5380	0.000	1	117.5953	4.505	7	117.7219	3.587	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	120.3510	0.000	1	120.3510	0.000	1	117.5953	4.505	7	117.7219	3.587	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.1500	1.456	4	117.1500	2.120	4	117.5953	4.505	7	117.7219	3.587	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CHHO)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CHHO)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	114.6780	0.000	1	114.6780	0.000	1	117.5953	4.505	7	117.7219	3.587	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:1:1:	3:4:1:1:	C[6a]-3:C-4:S-4:	N-3:C-4:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CHHO)(H)2	S(NC[6a]C)(CH3)(O)2	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CHHO)(H)2	S(NC[6a]C)(CH3)(O)2	117.1070	0.000	1	117.1070	0.000	1	117.1070	0.000	1	117.1070	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:4:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	N-3:C-4:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C(NC[5a]S)(CH3)2(H)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C(NC[5a]S)(CH3)2(H)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.6220	0.000	1	119.6220	0.000	1	119.6220	0.000	1	119.6220	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	3:4:4:3:	3:4:1:1:	C[6a]-3:S-4:C-4:	N-3:C-4:C-4:C-3:	N-3:C-4:O-1:O-1:	N(C[6a]C[6a]2)(SCOO)(CC3)	C(NC[6a]S)(CH3)2(CCC)	S(NC[6a]C)(CF3)(O)2	N(C[6a]C[6a]2)(SCOO)(CC3)	C(NC[6a]S)(CH3)2(CCC)	S(NC[6a]C)(CF3)(O)2	121.6550	0.240	2	121.6550	0.058	2	121.6550	0.058	2	121.6550	0.058	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[5a]-3:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[5a]HH)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[5a]HH)(NC[5a]S)(H)2	S(C[6a]C[6a]2)(NC[5a]C)(O)2	119.5790	0.000	1	119.5790	0.000	1	119.5790	0.000	1	118.4000	2.780	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	3:4:4:	4:3:1:1:	3:3:1:1:	C[6a]-3:S-4:C-4:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	S(C[6a]C[6a]2)(NC[6a]C)(O)2	117.2210	0.000	1	117.2210	0.000	1	117.2210	0.000	1	118.4000	2.780	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:3:4:	3:3:1:1:	3:3:1:1:	S-4:C-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.8370	0.000	1	118.8370	0.000	1	118.8370	0.000	1	121.8490	4.708	4	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:3:4:	3:3:1:1:	3:3:1:1:	S-4:N-3:C-4:	N-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	S(C[6a]C[6a]2)(NCN)(O)2	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	S(C[6a]C[6a]2)(NCN)(O)2	122.8530	1.007	3	122.8530	1.014	3	122.8530	1.014	3	121.8490	4.708	4	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:1:1:1:	3:3:1:1:	S-4:C-4:Cl-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(Cl)	C(NClS)(H)3	S(C[6a]C[6a]2)(NClC)(O)2	N(SC[6a]OO)(CH3)(Cl)	C(NClS)(H)3	S(C[6a]C[6a]2)(NClC)(O)2	115.3800	0.000	1	115.3800	0.000	1	115.3800	0.000	1	117.2995	1.726	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:1:1:1:	3:3:1:1:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(H)	C(NHS)(H)3	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CH3)(H)	C(NHS)(H)3	S(C[6a]C[6a]2)(NCH)(O)2	117.6025	0.426	2	117.6025	0.182	2	117.6025	0.182	2	117.2995	1.726	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:1:1:1:	3:3:1:1:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:O-1:	N(SNOO)(CH3)(H)	C(NHS)(H)3	S(NC[6]C)(NCH)(O)2	N(SNOO)(CH3)(H)	C(NHS)(H)3	S(NC[6]C)(NCH)(O)2	116.9245	0.207	2	116.9245	0.043	2	116.9245	0.043	2	117.2995	1.726	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:1:1:1:	3:3:1:1:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:O-1:O-1:	N(SN[5]OO)(CH3)(H)	C(NHS)(H)3	S(N[5]C[5]2)(NCH)(O)2	N(SN[5]OO)(CH3)(H)	C(NHS)(H)3	S(N[5]C[5]2)(NCH)(O)2	119.3630	0.000	1	119.3630	0.000	1	119.3630	0.000	1	117.2995	1.726	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:1:1:1:	4:3:1:1:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)(H)	C(NHS)(H)3	S(CCHH)(NCH)(O)2	N(SCOO)(CH3)(H)	C(NHS)(H)3	S(CCHH)(NCH)(O)2	119.1660	0.000	1	119.1660	0.000	1	120.1093	1.006	3	120.1093	1.006	3	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:1:1:1:	4:3:1:1:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)(H)	C(NHS)(H)3	S(CC[6a]HH)(NCH)(O)2	N(SCOO)(CH3)(H)	C(NHS)(H)3	S(CC[6a]HH)(NCH)(O)2	120.5810	0.823	2	120.5810	0.677	2	120.1093	1.006	3	120.1093	1.006	3	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:2:1:1:	3:3:1:1:	S-4:C-4:H-1:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	123.3970	0.000	1	123.3970	0.000	1	123.3970	0.000	1	123.3970	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:2:1:1:	C-4:S-4:H-1:	N-3:N-3:H-1:H-1:	N-3:O-2:O-1:O-1:	N(CHHN)(SO3)(H)	C(NHS)2(H)2	S(NCH)(OC)(O)2	N(CHHN)(SO3)(H)	C(NHS)2(H)2	S(NCH)(OC)(O)2	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]HH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	122.5560	0.000	1	122.5560	0.000	1	122.5560	0.000	1	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	118.8197	2.320	3	118.8197	5.382	3	119.4160	2.100	22	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.2953	1.419	12	119.2953	2.012	12	119.4160	2.100	22	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]N[6a])(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6a]C[6a]N[6a])(NCH)(O)2	119.9470	0.000	1	119.9470	0.000	1	119.4160	2.100	22	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	118.3480	0.000	1	118.3480	0.000	1	119.4160	2.100	22	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.1947	1.374	4	120.1947	1.889	4	119.4160	2.100	22	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]N[6a]2)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]N[6a]2)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.0760	0.000	1	120.0760	0.000	1	119.4160	2.100	22	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	117.8595	0.828	2	117.8595	0.686	2	119.6735	3.070	23	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.0260	0.000	1	119.0260	0.000	1	119.6735	3.070	23	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.8580	0.000	1	120.8580	0.000	1	119.6735	3.070	23	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.2231	1.246	9	120.2231	1.552	9	119.6735	3.070	23	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.4880	2.185	10	119.4880	4.776	10	119.6735	3.070	23	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5])(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5])(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	121.4580	0.000	1	121.4580	0.000	1	121.4580	0.000	1	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.7750	0.000	1	121.7750	0.000	1	120.8750	1.620	2	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.9750	0.000	1	119.9750	0.000	1	120.8750	1.620	2	119.7022	2.689	49	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(SCOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(CC[6a]HH)(NCH)(O)2	N(CC[6a]HH)(SCOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(CC[6a]HH)(NCH)(O)2	123.8550	0.000	1	123.8550	0.000	1	123.8550	0.000	1	121.8858	4.735	4	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:N-3:O-1:O-1:	N(CC[6a]HH)(SC[5]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[5]C[5]2Fe)(NCH)(O)2	N(CC[6a]HH)(SC[5]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[5]C[5]2Fe)(NCH)(O)2	118.9390	0.000	1	118.9390	0.000	1	118.9390	0.000	1	121.8858	4.735	4	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6]C[6]2H)(NCH)(O)2	N(CC[6a]HH)(SC[6]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[6]C[6]2H)(NCH)(O)2	121.6110	0.000	1	121.6110	0.000	1	121.6110	0.000	1	121.8858	4.735	4	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:1:1:	4:3:1:1:	S-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	C[3x6]-4:N-3:O-1:O-1:	N(SC[3x6]OO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[3x6]C[6,6]3)(NCH)(O)2	N(SC[3x6]OO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHS)(H)2	S(C[3x6]C[6,6]3)(NCH)(O)2	123.1380	0.000	1	123.1380	0.000	1	123.1380	0.000	1	121.8858	4.735	4	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:2:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9690	0.000	1	121.9690	0.000	1	119.8500	8.980	2	119.8500	8.980	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:2:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CN)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CN)(H)	S(C[6a]C[6a]2)(NCH)(O)2	117.7310	0.000	1	117.7310	0.000	1	119.8500	8.980	2	119.8500	8.980	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.3540	0.000	1	121.3540	0.000	1	121.3540	0.000	1	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.6143	1.980	6	121.6143	3.920	6	120.9245	3.655	11	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.3690	1.607	2	120.3690	2.581	2	120.9245	3.655	11	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.9150	1.980	3	119.9150	3.922	3	120.9245	3.655	11	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.6650	2.420	10	121.6650	5.857	10	121.2164	7.485	11	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])2(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])2(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	116.7300	0.000	1	116.7300	0.000	1	121.2164	7.485	11	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	121.4320	0.000	1	121.4320	0.000	1	123.1953	2.337	3	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.1480	0.000	1	124.1480	0.000	1	123.1953	2.337	3	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.0060	0.000	1	124.0060	0.000	1	123.1953	2.337	3	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-3:C[6]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	122.6560	0.000	1	122.6560	0.000	1	122.6560	0.000	1	121.3757	5.007	27	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:3:1:	4:3:1:1:	C-4:S-4:H-1:	C[6]-3:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	124.5440	0.000	1	124.5440	0.000	1	124.5440	0.000	1	124.5440	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:3:4:3:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C[6a]-3:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	125.8365	0.067	2	125.8365	0.005	2	125.8365	0.005	2	125.8365	0.005	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(NCH)(OC)(O)2	120.2990	0.000	1	120.2990	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(NCH)(OC)(O)2	120.1580	0.000	1	120.1580	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(NCH)(OC)(O)2	120.3300	0.000	1	120.3300	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(NCH)(OC)(O)2	122.5550	0.000	1	122.5550	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	S(NCH)(OC)(O)2	121.1610	0.000	1	121.1610	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	S(NCH)(OC)(O)2	122.7900	0.000	1	122.7900	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:2:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(NCH)(OC)(O)2	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(NCH)(OC)(O)2	122.6070	0.000	1	122.6070	0.000	1	121.4143	1.446	7	121.4143	1.446	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.3870	0.000	1	121.3870	0.000	1	121.0092	0.364	4	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.9965	0.909	2	120.9965	0.826	2	121.0092	0.364	4	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.6570	0.000	1	120.6570	0.000	1	121.0092	0.364	4	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[5a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(C[5a]C[5a]S[5a])(NCH)(O)2	N(CC[6a]CH)(SC[5a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(C[5a]C[5a]S[5a])(NCH)(O)2	121.8340	0.000	1	121.8340	0.000	1	121.8340	0.000	1	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.0143	1.107	4	122.0143	1.226	4	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9095	0.636	2	121.9095	0.404	2	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.2846	1.267	10	121.2846	1.606	10	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.5800	1.130	2	122.5800	1.277	2	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.8632	1.210	6	121.8632	1.464	6	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.2537	1.585	6	121.2537	2.512	6	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.1700	0.000	1	120.1700	0.000	1	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.8960	0.000	1	122.8960	0.000	1	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.7635	0.414	2	121.7635	0.171	2	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.5800	0.000	1	121.5800	0.000	1	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	119.7420	0.000	1	119.7420	0.000	1	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.5385	2.415	2	120.5385	5.831	2	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9390	0.000	1	121.9390	0.000	1	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.6080	0.000	2	118.6080	0.000	2	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.4575	2.268	4	121.4575	5.143	4	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.8985	0.070	2	120.8985	0.005	2	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	117.1980	0.000	1	117.1980	0.000	1	121.2824	2.323	48	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.7280	0.000	1	118.7280	0.000	1	118.7280	0.000	1	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.4090	0.000	1	119.4090	0.000	1	119.4090	0.000	1	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:Si-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]SiH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(SiC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]SiH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(SiC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.2020	0.000	1	120.2020	0.000	1	120.2020	0.000	1	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.8150	0.000	1	120.8150	0.000	1	120.2015	0.753	2	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.5880	0.000	1	119.5880	0.000	1	120.2015	0.753	2	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.8280	0.000	1	121.8280	0.000	1	121.8280	0.000	1	121.1525	2.146	59	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:Si-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]SiH)(SCOO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	S(CC3)(NCH)(O)2	N(CC[6a]SiH)(SCOO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	S(CC3)(NCH)(O)2	122.4400	0.007	2	122.4400	0.000	2	122.4400	0.000	2	122.4400	0.000	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:4:3:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)2(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)2(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	126.9340	0.000	1	126.9340	0.000	1	126.9340	0.000	1	124.6960	10.017	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:4:3:	3:3:1:1:	C-4:S-4:H-1:	C[6a]-3:C-4:P-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]CP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	122.4580	0.000	1	122.4580	0.000	1	122.4580	0.000	1	124.6960	10.017	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	3:4:4:3:	4:3:1:1:	C-4:S-4:H-1:	C[6a]-3:P-4:C-4:N-3:	C-4:N-3:O-1:O-1:	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	S(CC3)(NCH)(O)2	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	S(CC3)(NCH)(O)2	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CCHH)(SNOO)(H)	C(CCHH)(NHS)(H)2	S(NCH)2(O)2	N(CCHH)(SNOO)(H)	C(CCHH)(NHS)(H)2	S(NCH)2(O)2	118.3310	0.000	1	118.3310	0.000	1	119.4790	2.636	2	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	S(NCC)(NCH)(O)2	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	S(NCC)(NCH)(O)2	120.6270	0.000	1	120.6270	0.000	1	119.4790	2.636	2	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[3,5,5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[3,5,5]HH)(SC[6a]OO)(H)	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(CC[3,5,5]HH)(SC[6a]OO)(H)	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	117.5550	0.000	1	117.5550	0.000	1	117.5550	0.000	1	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.9835	0.387	2	118.9835	0.150	2	118.3020	1.468	3	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	116.9390	0.000	1	116.9390	0.000	1	118.3020	1.468	3	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,6]HH)(SC[6a]OO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[5,6]HH)(SC[6a]OO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	122.6650	0.000	1	122.6650	0.000	1	122.6650	0.000	1	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	C-4:S-4:H-1:	C[6]-4:N-3:H-1:H-1:	C-3:N-3:O-1:O-1:	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6]2C)(NHS)(H)2	S(CCH)(NCH)(O)2	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6]2C)(NHS)(H)2	S(CCH)(NCH)(O)2	119.6850	0.000	1	119.6850	0.000	1	119.6850	0.000	1	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:Cl-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(Cl)	C(CCHH)(NClS)(H)2	S(C[6a]C[6a]2)(NClC)(O)2	N(SC[6a]OO)(CCHH)(Cl)	C(CCHH)(NClS)(H)2	S(C[6a]C[6a]2)(NClC)(O)2	115.4380	0.000	1	115.4380	0.000	1	115.4380	0.000	1	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-3:N-3:O-1:O-1:	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[5]C[5]2)(NCH)(O)2	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[5]C[5]2)(NCH)(O)2	121.4240	0.000	1	121.4240	0.000	1	121.4240	0.000	1	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC3)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC3)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	123.0590	0.000	1	123.0590	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.5849	0.894	7	120.5849	0.800	7	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCCO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCCO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.5550	0.000	1	120.5550	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCFH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCFH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.4870	0.000	1	120.4870	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	120.4570	0.000	1	120.4570	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.0447	1.480	17	119.0447	2.190	17	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CCHO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CCHO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	122.1390	1.667	2	122.1390	2.780	2	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[3]CC)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[3]CC)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.5300	0.437	2	118.5300	0.191	2	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[5,6]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[5,6]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.0650	0.000	1	120.0650	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]C[6a]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]C[6a]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	116.1620	0.284	2	116.1620	0.081	2	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.5160	1.568	2	118.5160	2.460	2	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	116.4940	0.000	1	116.4940	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]FH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]FH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.7820	0.000	1	118.7820	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.1917	1.159	4	120.1917	1.344	4	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HN)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HN)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.8570	0.000	1	118.8570	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.3025	1.524	2	120.3025	2.322	2	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]N[5]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]N[5]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	115.9730	0.000	1	115.9730	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]SiH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]SiH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.2670	0.000	1	118.2670	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CFHH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CFHH)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.0310	0.000	1	118.0310	0.000	1	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	121.6085	1.756	2	121.6085	3.083	2	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.1690	1.948	13	120.1690	3.794	13	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(H)	C(CHHO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCHH)(H)	C(CHHO)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.5597	2.595	3	120.5597	6.736	3	119.6722	3.439	67	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3,5]C[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3,5]C[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.2310	0.000	1	121.2310	0.000	1	120.3040	0.882	5	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.7675	0.721	2	120.7675	0.519	2	120.3040	0.882	5	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]S[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]S[3]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	119.3770	0.000	2	119.3770	0.000	2	120.3040	0.882	5	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.5163	2.366	3	118.5163	5.600	3	119.3121	3.844	9	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.6227	1.147	3	118.6227	1.316	3	119.3121	3.844	9	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.0835	1.979	2	120.0835	3.917	2	119.3121	3.844	9	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	122.2250	0.000	1	122.2250	0.000	1	119.3121	3.844	9	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	117.7870	0.000	1	117.7870	0.000	1	119.3835	5.898	15	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	116.8440	0.000	1	116.8440	0.000	1	119.3835	5.898	15	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	121.9270	0.000	1	121.9270	0.000	1	119.3835	5.898	15	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.6790	0.563	2	120.6790	0.317	2	119.3835	5.898	15	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	118.4678	1.940	5	118.4678	3.763	5	119.3835	5.898	15	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	S(C[6a]C[6a]2)(NCH)(O)2	120.0994	3.226	5	120.0994	10.405	5	119.3835	5.898	15	119.5731	3.742	106	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	S(CF3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	S(CF3)(NCH)(O)2	124.7010	0.000	1	124.7010	0.000	1	120.2492	8.715	11	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CC[6a]2H)(NHS)(H)2	S(CH3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CC[6a]2H)(NHS)(H)2	S(CH3)(NCH)(O)2	121.9510	5.330	2	121.9510	28.411	2	120.2492	8.715	11	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CC[6a]CH)(NHS)(H)2	S(CH3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CC[6a]CH)(NHS)(H)2	S(CH3)(NCH)(O)2	118.4340	0.000	1	118.4340	0.000	1	120.2492	8.715	11	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CC[6a]C[6]H)(NHS)(H)2	S(CH3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CC[6a]C[6]H)(NHS)(H)2	S(CH3)(NCH)(O)2	117.8030	0.000	1	117.8030	0.000	1	120.2492	8.715	11	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CC[6a]HH)(NHS)(H)2	S(CH3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CC[6a]HH)(NHS)(H)2	S(CH3)(NCH)(O)2	120.4690	0.000	1	120.4690	0.000	1	120.2492	8.715	11	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(H)	C(CHHN)(NHS)(H)2	S(CH3)(NCH)(O)2	N(CCHH)(SCOO)(H)	C(CHHN)(NHS)(H)2	S(CH3)(NCH)(O)2	119.4864	2.285	5	119.4864	5.222	5	120.2492	8.715	11	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	S(CF3)(NCH)(O)2	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	S(CF3)(NCH)(O)2	123.7840	0.737	3	123.7840	0.543	3	123.3430	0.762	5	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C[5]-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5a]C[5])(NHS)(H)2	S(CC3)(NCH)(O)2	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5a]C[5])(NHS)(H)2	S(CC3)(NCH)(O)2	122.6815	0.709	2	122.6815	0.503	2	123.3430	0.762	5	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	C-4:S-4:H-1:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	S(CF3)(NCH)(O)2	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	S(CF3)(NCH)(O)2	124.0460	0.000	1	124.0460	0.000	1	124.0460	0.000	1	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:1:1:	4:3:1:1:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C[5]-4:N-3:O-1:O-1:	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[5]C[5]2Fe)(NCH)(O)2	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	S(C[5]C[5]2Fe)(NCH)(O)2	118.2472	1.330	5	118.2472	1.770	5	118.2472	1.770	5	120.6699	8.366	22	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:2:1:	3:3:1:1:	S-4:C-4:H-1:	Si-4:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.7920	0.177	3	118.7920	0.031	3	118.7920	0.031	3	118.7920	0.031	3	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:O-1:	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	S(NCH)2(O)2	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	S(NCH)2(O)2	119.5100	1.693	3	119.5100	2.868	3	119.7850	1.904	5	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:N-3:O-1:O-1:	N(CCCH)(SNOO)(H)	C(CH3)(CNO)(NHS)(H)	S(NCH)2(O)2	N(CCCH)(SNOO)(H)	C(CH3)(CNO)(NHS)(H)	S(NCH)2(O)2	120.1975	1.146	2	120.1975	1.314	2	119.7850	1.904	5	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[3]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.2210	0.000	1	124.2210	0.000	1	124.2210	0.000	1	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.9390	0.000	1	119.9390	0.000	1	119.8910	0.747	4	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.0850	0.000	1	121.0850	0.000	1	119.8910	0.747	4	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.2700	0.205	2	119.2700	0.042	2	119.8910	0.747	4	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:N-3:O-1:O-1:	N(CC[6,6]C[6a]H)(SNOO)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	S(NC[6a]H)(NCH)(O)2	N(CC[6,6]C[6a]H)(SNOO)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	S(NC[6a]H)(NCH)(O)2	117.0550	0.000	1	117.0550	0.000	1	117.0550	0.000	1	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	C-4:S-4:H-1:	C[6]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.1517	0.940	3	120.1517	0.884	3	120.1517	0.884	3	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CBr3)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CBr3)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.0330	0.000	1	120.0330	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CBrCH)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CBrCH)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.7210	0.000	1	120.7210	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.1080	0.474	2	123.1080	0.224	2	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	122.2250	0.000	1	122.2250	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.1522	1.010	5	121.1522	1.020	5	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.1953	2.210	4	120.1953	4.882	4	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.3565	0.630	2	122.3565	0.397	2	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.5920	0.000	1	123.5920	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.2159	1.224	13	121.2159	1.498	13	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.7217	1.481	3	118.7217	2.195	3	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[5]HH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[5]HH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.3930	0.000	1	122.3930	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]CH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]CH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.7470	0.000	1	121.7470	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.7970	0.000	1	120.7970	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.1840	0.000	1	122.1840	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	119.0100	0.000	1	119.0100	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.5670	2.252	5	121.5670	5.074	5	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	118.9900	0.000	1	118.9900	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.5790	0.000	1	121.5790	0.000	1	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.8975	1.633	4	120.8975	2.666	4	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.3143	2.415	6	120.3143	5.831	6	121.0186	2.900	55	120.8151	3.033	69	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CCCH)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CCCH)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	119.9347	3.627	3	119.9347	13.157	3	120.5983	6.496	6	120.5983	6.496	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CCHH)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CCHH)(COO)(NHS)(H)	S(CC3)(NCH)(O)2	121.5880	0.000	1	121.5880	0.000	1	120.5983	6.496	6	120.5983	6.496	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	S(CC[5]HH)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	S(CC[5]HH)(NCH)(O)2	121.0990	1.834	2	121.0990	3.364	2	120.5983	6.496	6	120.5983	6.496	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:3:3:2:	3:2:1:1:	C-4:S-4:H-1:	C-4:C-3:N-3:C-2:	N-3:O-2:O-1:O-1:	N(CC3)(SO3)(H)	C(CCHO)(CCO)(NHS)(CC)	S(NCH)(OC)(O)2	N(CC3)(SO3)(H)	C(CCHO)(CCO)(NHS)(CC)	S(NCH)(OC)(O)2	125.8500	0.000	1	125.8500	0.000	1	125.8500	0.000	1	125.8500	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CBr2C)(CBrCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CBr2C)(CBrCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.5260	0.000	1	124.5260	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.1360	0.000	1	121.1360	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.4015	0.682	4	124.4015	0.465	4	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCN)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCN)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.8375	0.371	2	122.8375	0.138	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9070	0.000	1	121.9070	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	127.3330	0.000	1	127.3330	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	125.7260	0.000	1	125.7260	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.3815	1.247	2	123.3815	1.554	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.1485	0.931	2	119.1485	0.867	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHH)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.6133	0.482	3	124.6133	0.232	3	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.5250	0.000	1	123.5250	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.9030	0.000	1	123.9030	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9760	0.000	1	121.9760	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.9300	0.000	1	121.9300	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.0890	1.228	2	123.0890	1.507	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.7470	0.000	1	122.7470	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.8560	0.000	1	123.8560	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	121.0095	1.152	2	121.0095	1.327	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.7270	0.000	1	124.7270	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.2860	0.000	1	122.2860	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.2230	0.000	1	119.2230	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	125.3945	0.022	2	125.3945	0.000	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	120.7400	0.000	1	120.7400	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CH3)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CH3)2(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.5890	2.534	2	122.5890	6.423	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(CH3)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(CH3)(NHS)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	120.1945	3.712	2	120.1945	13.776	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CHHP)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CHHP)(CC3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	126.2510	0.000	1	126.2510	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CN[6]CC)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CN[6]CC)(CHHO)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.8630	0.328	2	122.8630	0.108	2	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CN[6]HH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CN[6]HH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.5610	0.000	1	119.5610	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	123.3870	0.000	1	123.3870	0.000	1	122.9581	4.557	43	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[3]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	119.1420	0.000	1	119.1420	0.000	1	119.1420	0.000	1	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[3]-4:P-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.2735	0.122	2	122.2735	0.015	2	122.2735	0.015	2	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.1840	0.000	1	124.1840	0.000	1	123.4375	1.115	2	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	122.6910	0.000	1	122.6910	0.000	1	123.4375	1.115	2	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	124.3120	0.358	2	124.3120	0.128	2	124.3120	0.128	2	122.9278	4.331	50	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CCHH)(CC3)(NHS)(H)	S(CC3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CCHH)(CC3)(NHS)(H)	S(CC3)(NCH)(O)2	125.1065	0.933	2	125.1065	0.870	2	124.7788	0.788	4	124.6538	0.669	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)2	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	S(CC3)(NCH)(O)2	124.4510	1.032	2	124.4510	1.066	2	124.7788	0.788	4	124.6538	0.669	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:1:	4:3:1:1:	C-4:S-4:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	S(CF3)(NCH)(O)2	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	S(CF3)(NCH)(O)2	124.1540	0.000	1	124.1540	0.000	1	124.1540	0.000	1	124.6538	0.669	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	128.4961	1.347	7	128.4961	1.815	7	127.6265	2.766	11	127.0088	4.590	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	126.1047	0.858	4	126.1047	0.737	4	127.6265	2.766	11	127.0088	4.590	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	123.3580	0.000	1	123.3580	0.000	1	123.6110	0.128	2	127.0088	4.590	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	3:3:1:1:	S-4:C-4:H-1:	C[5]-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	123.8640	0.000	1	123.8640	0.000	1	123.6110	0.128	2	127.0088	4.590	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:3:3:	4:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:O-1:	N(SCOO)(CC3)(H)	C(CH3)2(CNO)(NHS)	S(CH3)(NCH)(O)2	N(SCOO)(CC3)(H)	C(CH3)2(CNO)(NHS)	S(CH3)(NCH)(O)2	123.2470	0.000	1	123.2470	0.000	1	123.2470	0.000	1	123.2470	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:2:1:1:	C-4:S-4:H-1:	C-4:C-4:C-4:N-3:	N-3:O-2:O-1:O-1:	N(CC3)(SO3)(H)	C(CCCO)(CCHH)(CCHO)(NHS)	S(NCH)(OC)(O)2	N(CC3)(SO3)(H)	C(CCCO)(CCHH)(CCHO)(NHS)	S(NCH)(OC)(O)2	127.5780	0.000	1	127.5780	0.000	1	127.5780	0.000	1	127.5780	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CCCH)(CCHH)2(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CCCH)(CCHH)2(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	133.4860	0.000	1	133.4860	0.000	1	128.5180	9.946	8	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CCHH)(CH3)2(NHS)	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CCHH)(CH3)2(NHS)	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	130.0115	0.452	2	130.0115	0.204	2	128.5180	9.946	8	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	129.3790	0.000	1	129.3790	0.000	1	128.5180	9.946	8	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CH3)3(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CH3)3(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	127.4520	1.001	2	127.4520	1.003	2	128.5180	9.946	8	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CHHO)3(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CHHO)3(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	122.5380	0.000	1	122.5380	0.000	1	128.5180	9.946	8	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(H)	C(CHHS)(CH3)2(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC3)(H)	C(CHHS)(CH3)2(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	127.8140	0.000	1	127.8140	0.000	1	128.5180	9.946	8	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C-4:C-4:P-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCP)(H)	C(CF3)2(PO3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CCCP)(H)	C(CF3)2(PO3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	130.9500	0.000	1	130.9500	0.000	1	130.9500	0.000	1	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	3:3:1:1:	S-4:C-4:H-1:	C[6]-4:C-4:C-4:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	N(SC[6a]OO)(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	S(C[6a]C[6a]2)(NCH)(O)2	126.6820	0.000	1	126.6820	0.000	1	126.6820	0.000	1	128.5776	8.763	10	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	4:3:1:1:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C[3x6]-4:N-3:O-1:O-1:	N(SC[3x6]OO)(CC3)(H)	C(CH3)3(NHS)	S(C[3x6]C[6,6]3)(NCH)(O)2	N(SC[3x6]OO)(CC3)(H)	C(CH3)3(NHS)	S(C[3x6]C[6,6]3)(NCH)(O)2	126.3670	0.000	1	126.3670	0.000	1	126.3670	0.000	1	126.3670	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:1:	4:4:4:3:	4:3:2:2:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	C-4:N-3:N-2:N-2:	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	S(CHHS)(NCH)(NC)2	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	S(CHHS)(NCH)(NC)2	127.3300	0.359	2	127.3300	0.129	2	127.3300	0.129	2	127.3300	0.129	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:2:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-2:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.1685	1.831	2	120.1685	3.351	2	120.1685	3.351	2	120.1685	3.351	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:3:1:1:	3:3:1:1:	S-4:C-4:O-2:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(OC)	C(CCHH)(NOS)(H)2	S(C[6a]C[6a]2)(NCO)(O)2	N(SC[6a]OO)(CCHH)(OC)	C(CCHH)(NOS)(H)2	S(C[6a]C[6a]2)(NCO)(O)2	114.6450	0.000	1	114.6450	0.000	1	114.6450	0.000	1	118.9385	36.868	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:3:1:1:	3:3:1:1:	S-4:C-4:S-2:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(SC)	C(CHHS)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(CCHH)(SC)	C(CHHS)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	123.2320	0.000	1	123.2320	0.000	1	123.2320	0.000	1	118.9385	36.868	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:2:	4:4:3:1:	3:3:1:1:	S-4:C-4:O-2:	C[6]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]CH)(OC)	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	S(C[6a]C[6a]2)(NCO)(O)2	N(SC[6a]OO)(CC[6]CH)(OC)	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	S(C[6a]C[6a]2)(NCO)(O)2	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	115.6988	1.251	6	115.6988	1.565	6	115.6988	1.565	6	116.1583	2.782	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	3:3:1:1:	S-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)(NCH)	C(NNS)(H)3	S(C[6a]C[6a]2)(NCN)(O)2	N(SC[6a]OO)(CH3)(NCH)	C(NNS)(H)3	S(C[6a]C[6a]2)(NCN)(O)2	118.9150	0.000	1	118.9150	0.000	1	118.9150	0.000	1	116.1583	2.782	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)(CCH)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(SCOO)(CH3)(CCH)	C(NCS)(H)3	S(CH3)(NCC)(O)2	117.2710	0.000	1	117.2710	0.000	1	117.2300	0.003	2	117.2300	0.003	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:1:1:1:	4:3:1:1:	S-4:C-4:C-3:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	S(CH3)(NCC)(O)2	117.1890	0.000	1	117.1890	0.000	1	117.2300	0.003	2	117.2300	0.003	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.3840	0.000	1	117.3840	0.000	1	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.4680	0.000	1	118.4680	0.000	1	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	112.5460	0.096	2	112.5460	0.009	2	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.8700	0.000	1	114.8700	0.000	1	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.6966	0.341	5	115.6966	0.116	5	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2560	0.000	1	118.2560	0.000	1	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.3630	0.000	1	116.3630	0.000	1	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.3375	1.585	2	117.3375	2.511	2	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.9470	1.190	4	116.9470	1.416	4	116.1877	3.094	18	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CNO)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CNO)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.0080	0.000	1	121.0080	0.000	1	121.0080	0.000	1	116.4414	4.145	19	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-3:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	122.5930	0.000	1	122.5930	0.000	1	122.5930	0.000	1	122.5930	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.0140	0.000	1	119.0140	0.000	1	118.0037	2.546	3	117.7098	1.563	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.1640	0.000	1	116.1640	0.000	1	118.0037	2.546	3	117.7098	1.563	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CCH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CCH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.8330	0.000	1	118.8330	0.000	1	118.0037	2.546	3	117.7098	1.563	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-3:	C[4]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.1660	0.000	1	117.1660	0.000	1	117.1660	0.000	1	117.7098	1.563	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:3:	4:3:1:1:	3:3:1:1:	S-4:C-4:In-3:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(InCN)	C(CHHN)(NInS)(H)2	S(C[6a]C[6a]2)(NInC)(O)2	N(SC[6a]OO)(CCHH)(InCN)	C(CHHN)(NInS)(H)2	S(C[6a]C[6a]2)(NInC)(O)2	117.5410	1.452	2	117.5410	2.109	2	117.5410	2.109	2	117.7098	1.563	6	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:2:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:O-1:	N(SNOO)(CH3)2	C(NCS)(H)3	S(NCC)(NC)(O)2	N(SNOO)(CH3)2	C(NCS)(H)3	S(NCC)(NC)(O)2	117.0215	2.010	2	117.0215	4.041	2	117.0215	4.041	2	117.0215	4.041	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	118.7180	0.000	1	118.7180	0.000	1	116.8122	5.599	5	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	115.1657	0.845	3	115.1657	0.714	3	116.8122	5.599	5	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	119.8460	0.000	1	119.8460	0.000	1	116.8122	5.599	5	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C[3]-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C(NC[3]S)(H)3	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C(NC[3]S)(H)3	S(C[6a]C[6a]2)(NC[3]C)(O)2	116.7760	0.000	1	116.7760	0.000	1	116.7760	0.000	1	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.6043	1.516	3	116.6043	2.298	3	116.6043	2.298	3	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5a]-3:N-3:O-1:O-1:	N(SC[5a]OO)(CH3)2	C(NCS)(H)3	S(C[5a]C[5a]2)(NCC)(O)2	N(SC[5a]OO)(CH3)2	C(NCS)(H)3	S(C[5a]C[5a]2)(NCC)(O)2	115.5815	0.131	2	115.5815	0.017	2	115.5815	0.017	2	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:O-1:O-1:	N(SC[6]OO)(CH3)2	C(NCS)(H)3	S(C[6]C[6]2)(NCC)(O)2	N(SC[6]OO)(CH3)2	C(NCS)(H)3	S(C[6]C[6]2)(NCC)(O)2	116.8985	0.621	4	116.8985	0.386	4	116.8985	0.386	4	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC3)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	112.6080	0.000	1	112.6080	0.000	1	116.5271	4.568	22	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	116.3420	0.000	1	116.3420	0.000	1	116.5271	4.568	22	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	116.7621	2.348	13	116.7621	5.515	13	116.5271	4.568	22	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CH3)	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	117.3130	0.000	1	117.3130	0.000	1	116.5271	4.568	22	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	116.1575	1.701	4	116.1575	2.893	4	116.5271	4.568	22	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	S(C[6a]C[6a]2)(NCC)(O)2	117.3985	1.507	2	117.3985	2.271	2	116.5271	4.568	22	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:O-1:O-1:	N(SNOO)(CH3)2	C(NCS)(H)3	S(NCC)(NCH)(O)2	N(SNOO)(CH3)2	C(NCS)(H)3	S(NCC)(NCH)(O)2	117.3505	11.740	2	117.3505	137.830	2	117.3505	137.830	2	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N-3:O-1:O-1:	N(SN[5]OO)(CH3)2	C(NCS)(H)3	S(N[5]C[5]2)(NCC)(O)2	N(SN[5]OO)(CH3)2	C(NCS)(H)3	S(N[5]C[5]2)(NCC)(O)2	117.4500	0.824	2	117.4500	0.680	2	117.4500	0.680	2	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:O-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	119.0830	0.434	4	119.0830	0.189	4	117.5658	4.168	48	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:O-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	115.4960	0.870	2	115.4960	0.756	2	117.5658	4.168	48	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5a]-3:N-3:O-1:O-1:	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a]2)(NCC)(O)2	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	S(N[5a]C[5a]2)(NCC)(O)2	117.5198	2.076	42	117.5198	4.310	42	117.5658	4.168	48	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:1:1:	S-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CH3)	C(NSS)(H)3	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CH3)	C(NSS)(H)3	S(C[6a]C[6a]2)(NCS)(O)2	118.8690	1.491	2	118.8690	2.222	2	118.8690	2.222	2	117.1813	5.449	91	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:3:3:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:O-1:	N(SNNO)(CH3)2	C(NCS)(H)3	S(NCC)3(O)	N(SNNO)(CH3)2	C(NCS)(H)3	S(NCC)3(O)	120.6436	2.326	12	120.6436	5.411	12	120.6436	5.411	12	120.6436	5.411	12	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	3:4:1:1:	C[5]-4:S-4:C-4:	N-3:H-1:H-1:H-1:	N-3:C-4:O-1:O-1:	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C(NC[5]S)(H)3	S(NC[5]C)(CH3)(O)2	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C(NC[5]S)(H)3	S(NC[5]C)(CH3)(O)2	118.8070	0.000	1	118.8070	0.000	1	118.8070	0.000	1	118.8070	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	4:3:1:1:	C-4:S-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	N(CCHH)(SCOO)(CH3)	C(NCS)(H)3	S(CH3)(NCC)(O)2	119.8430	0.000	1	119.8430	0.000	1	119.8430	0.000	1	118.6130	4.351	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	4:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)2	C(NCS)(H)3	S(CC[6]HH)(NCC)(O)2	N(SCOO)(CH3)2	C(NCS)(H)3	S(CC[6]HH)(NCC)(O)2	116.9638	1.171	4	116.9638	1.371	4	118.4900	4.649	10	118.6130	4.351	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:1:1:1:	4:3:1:1:	S-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C-4:N-3:O-1:O-1:	N(SCOO)(CH3)2	C(NCS)(H)3	S(CC[6a]CH)(NCC)(O)2	N(SCOO)(CH3)2	C(NCS)(H)3	S(CC[6a]CH)(NCC)(O)2	119.5075	2.107	6	119.5075	4.441	6	118.4900	4.649	10	118.6130	4.351	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	C-4:S-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.8847	0.005	3	116.8847	0.000	3	116.8847	0.000	3	117.6950	1.999	18	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.7075	2.362	2	118.7075	5.581	2	117.8571	2.259	15	117.6950	1.999	18	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.9980	0.000	1	118.9980	0.000	1	117.8571	2.259	15	117.6950	1.999	18	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.5368	1.484	10	117.5368	2.203	10	117.8571	2.259	15	117.6950	1.999	18	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	3:3:1:1:	S-4:C-4:C-4:	N-3:C-2:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(NCS)(CC)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.0375	1.544	2	118.0375	2.383	2	117.8571	2.259	15	117.6950	1.999	18	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	4:3:1:1:	C-4:C-4:S-4:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(CCHH)(SCOO)	C(NCS)(CC)(H)2	S(CH3)(NCC)(O)2	N(CCCH)(CCHH)(SCOO)	C(NCS)(CC)(H)2	S(CH3)(NCC)(O)2	119.1730	0.000	1	119.1730	0.000	1	118.8350	0.228	2	118.8350	0.228	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:2:1:1:	4:3:1:1:	C-4:C-4:S-4:	N-3:C-2:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)2(SCOO)	C(NCS)(CC)(H)2	S(CCHH)(NCC)(O)2	N(CCHH)2(SCOO)	C(NCS)(CC)(H)2	S(CCHH)(NCC)(O)2	118.4970	0.000	1	118.4970	0.000	1	118.8350	0.228	2	118.8350	0.228	2	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.5637	1.870	3	117.5637	3.496	3	118.4306	5.608	18	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.4250	0.000	1	116.4250	0.000	1	118.4306	5.608	18	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.0752	2.583	8	119.0752	6.670	8	118.4306	5.608	18	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.3387	2.530	6	118.3387	6.401	6	118.4306	5.608	18	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CC[6a]HH)(CCHH)(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(NCC)(NHH)(O)2	N(CC[6a]HH)(CCHH)(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(NCC)(NHH)(O)2	113.4570	0.000	1	113.4570	0.000	1	116.0622	4.484	5	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CC[6a]HH)2(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(NCC)(NCH)(O)2	N(CC[6a]HH)2(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(NCC)(NCH)(O)2	116.7135	1.775	4	116.7135	3.150	4	116.0622	4.484	5	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.3500	0.000	1	116.3500	0.000	1	117.9550	1.165	7	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2225	0.893	6	118.2225	0.797	6	117.9550	1.165	7	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.2490	0.000	1	115.2490	0.000	1	115.2490	0.000	1	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.1960	0.000	1	116.1960	0.000	1	117.7090	9.587	8	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	122.5605	1.083	2	122.5605	1.172	2	117.7090	9.587	8	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.9940	0.000	1	116.9940	0.000	1	117.7090	9.587	8	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]O[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]O[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.8795	0.056	2	115.8795	0.003	2	117.7090	9.587	8	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.8220	0.000	1	116.8220	0.000	1	117.7090	9.587	8	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.7800	0.000	1	114.7800	0.000	1	117.7090	9.587	8	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6]N[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6]N[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.4230	0.000	1	114.4230	0.000	1	114.4230	0.000	1	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.8320	1.918	3	118.8320	3.678	3	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.3470	2.234	3	118.3470	4.989	3	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	120.7340	0.580	2	120.7340	0.336	2	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.9126	2.490	12	118.9126	6.202	12	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.8490	0.000	1	115.8490	0.000	1	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.7700	0.000	1	118.7700	0.000	1	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.8970	0.000	1	116.8970	0.000	1	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.9450	0.611	3	116.9450	0.374	3	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(C[6a]C[6a]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.7940	0.000	1	118.7940	0.000	1	118.5593	4.461	27	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	117.5225	2.065	4	117.5225	4.264	4	118.4576	2.480	10	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	120.3610	0.000	1	120.3610	0.000	1	118.4576	2.480	10	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	118.8250	0.658	5	118.8250	0.433	5	118.4576	2.480	10	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[3]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[3]S)(H)2	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[3]S)(H)2	S(C[6a]C[6a]2)(NC[3]C)(O)2	118.6130	2.492	3	118.6130	6.212	3	118.6130	6.212	3	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[4]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	116.9880	0.000	1	116.9880	0.000	1	116.8145	0.060	2	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[4]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	S(C[6a]C[6a]2)(NC[4]C)(O)2	116.6410	0.000	1	116.6410	0.000	1	116.8145	0.060	2	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	119.3970	0.000	1	119.3970	0.000	1	119.3970	0.000	1	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.9500	0.000	1	116.9500	0.000	1	116.9500	0.000	1	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.7830	0.000	1	117.7830	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCS)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CCS)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.4560	0.000	1	118.4560	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(COO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(COO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.2410	0.000	1	120.2410	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.5456	1.972	5	118.5456	3.888	5	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.5626	1.339	14	117.5626	1.794	14	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.6810	0.000	1	119.6810	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.2927	1.130	4	115.2927	1.277	4	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[4]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[4]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.4800	0.000	1	117.4800	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[5]O)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[5]O)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.3710	0.000	1	117.3710	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.0477	2.411	6	116.0477	5.814	6	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]N)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]N)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.5190	0.000	1	114.5190	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CNO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CNO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.8945	2.200	2	120.8945	4.839	2	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CNiC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CNiC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.0940	0.000	1	118.0940	0.000	1	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CPdC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CPdC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.6286	3.009	18	116.6286	9.051	18	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CSiC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CSiC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.7590	1.523	2	117.7590	2.320	2	117.2256	5.610	59	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[3]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.9180	0.000	1	114.9180	0.000	1	114.9180	0.000	1	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.3550	0.000	1	118.3550	0.000	1	117.6027	1.513	3	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.2265	1.476	2	117.2265	2.178	2	117.6027	1.513	3	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[5,6]C[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[5,6]C[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.4660	0.000	1	117.4660	0.000	1	117.6557	0.479	4	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.6800	0.000	1	118.6800	0.000	1	117.6557	0.479	4	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[6]-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)2	C(C[6]C[6]N[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)2	C(C[6]C[6]N[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.2385	0.049	2	117.2385	0.002	2	117.6557	0.479	4	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	118.3170	0.625	2	118.3170	0.391	2	118.3170	0.391	2	117.7247	5.023	153	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)2(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(CH3)(NCC)(O)2	N(CC[6a]HH)2(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	S(CH3)(NCC)(O)2	117.1188	1.149	4	117.1188	1.319	4	117.1188	1.319	4	118.1654	2.883	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:C-4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)(SCOO)(CH3)	C(CN[6]O)(NCS)(H)2	S(CH3)(NCC)(O)2	N(CCHH)(SCOO)(CH3)	C(CN[6]O)(NCS)(H)2	S(CH3)(NCC)(O)2	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	118.1654	2.883	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:1:1:	4:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6a]HH)(SCOO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(CH3)(NCS)(O)2	N(CC[6a]HH)(SCOO)2	C(C[6a]C[6a]2)(NSS)(H)2	S(CH3)(NCS)(O)2	119.5325	1.763	2	119.5325	3.108	2	119.5325	3.108	2	118.1654	2.883	7	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:2:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:N-3:S-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(SC)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(SC)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.5930	0.000	1	119.5930	0.000	1	119.5930	0.000	1	119.2085	0.995	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:2:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:N-3:C-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(CC)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(CC)(H)	S(C[6a]C[6a]2)(NCS)(O)2	119.1847	1.162	6	119.1847	1.351	6	119.1847	1.351	6	119.2085	0.995	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:2:1:	3:3:1:1:	S-4:C-4:C-4:	C-3:N-3:O-2:H-1:	C[6]-3:N-3:O-1:O-1:	N(SC[6]OO)(CCCH)(CCHO)	C(CCH)(NCS)(OC)(H)	S(C[6]C[6]2)(NCC)(O)2	N(SC[6]OO)(CCCH)(CCHO)	C(CCH)(NCS)(OC)(H)	S(C[6]C[6]2)(NCC)(O)2	118.9670	0.000	1	118.9670	0.000	1	118.9670	0.000	1	119.2085	0.995	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:C-4:S-4:	N[5a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	115.5450	0.000	1	115.5450	0.000	1	115.5450	0.000	1	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.5110	0.000	1	120.5110	0.000	1	119.0120	1.035	4	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.6415	0.091	2	118.6415	0.008	2	119.0120	1.035	4	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCH)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCH)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.2540	0.000	1	118.2540	0.000	1	119.0120	1.035	4	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	116.2390	0.000	1	116.2390	0.000	1	116.2390	0.000	1	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.4480	0.000	1	120.4480	0.000	1	119.1485	3.377	2	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	117.8490	0.000	1	117.8490	0.000	1	119.1485	3.377	2	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)2(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	116.7735	0.938	2	116.7735	0.880	2	116.7735	0.880	2	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	N[5]-3:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(N[5]C[5]2)(CClC)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(N[5]C[5]2)(CClC)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.5890	0.000	1	118.5890	0.000	1	118.5890	0.000	1	118.0241	2.657	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:3:4:1:	3:3:1:1:	C[6]-4:C-4:S-4:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	116.5350	0.000	1	116.5350	0.000	1	116.5350	0.000	1	116.5350	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[3]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C(NC[3]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[3]C)(O)2	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C(NC[3]S)(CCHH)(H)2	S(C[6a]C[6a]2)(NC[3]C)(O)2	116.5725	1.976	2	116.5725	3.906	2	116.5725	3.906	2	116.4031	3.990	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCHO)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCHO)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	120.1290	0.000	1	120.1290	0.000	1	116.3467	4.790	6	116.4031	3.990	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CH3)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	117.4110	0.000	1	117.4110	0.000	1	116.3467	4.790	6	116.4031	3.990	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHN)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHN)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	115.7655	1.023	2	115.7655	1.047	2	116.3467	4.790	6	116.4031	3.990	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:1:1:	3:3:1:1:	C[6]-4:S-4:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHO)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHO)(H)2	S(C[6a]C[6a]2)(NC[6]C)(O)2	114.5045	0.012	2	114.5045	0.000	2	116.3467	4.790	6	116.4031	3.990	8	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.1295	0.568	2	119.1295	0.322	2	118.6680	0.800	3	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:C-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	117.7450	0.000	1	117.7450	0.000	1	118.6680	0.800	3	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	117.2560	0.000	1	117.2560	0.000	1	118.0660	1.312	2	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:C-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(CH3)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(CH3)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.8760	0.000	1	118.8760	0.000	1	118.0660	1.312	2	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	119.7295	1.826	2	119.7295	3.336	2	119.7223	2.982	4	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	C-4:S-4:S-4:	C[6a]-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	119.7150	2.369	2	119.7150	5.611	2	119.7223	2.982	4	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	3:4:3:1:	3:3:1:1:	S-4:S-4:C-4:	C-3:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCCH)	C(CC[6a]C)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCCH)	C(CC[6a]C)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	115.5700	2.858	2	115.5700	8.169	2	115.5700	8.169	2	118.3786	4.347	11	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	N-3:N-3:O-1:O-1:	N(CC[6a]HH)(CCHH)(SNOO)	C(CC[6a]HH)(NCS)(H)2	S(NCC)(NHH)(O)2	N(CC[6a]HH)(CCHH)(SNOO)	C(CC[6a]HH)(NCS)(H)2	S(NCC)(NHH)(O)2	116.0760	0.000	1	116.0760	0.000	1	116.0760	0.000	1	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.4822	1.251	4	115.4822	1.564	4	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9080	1.189	2	117.9080	1.415	2	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.6550	0.000	1	115.6550	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.3290	0.703	2	118.3290	0.494	2	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	122.5890	0.000	1	122.5890	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.3230	0.000	1	119.3230	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC[5,6]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC[5,6]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.3630	0.000	1	118.3630	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.2665	0.503	2	117.2665	0.253	2	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2890	0.000	1	118.2890	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CC[6a]HO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CC[6a]HO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.0460	0.000	1	121.0460	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CH3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CH3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.3097	1.371	3	119.3097	1.879	3	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9020	0.000	1	117.9020	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CHOO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CHOO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.2580	0.000	1	116.2580	0.000	1	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CN[6a]HH)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CN[6a]HH)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	117.2820	0.008	2	117.2820	0.000	2	117.8632	3.812	23	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5,5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.7200	2.567	4	115.7200	6.588	4	115.7200	6.588	4	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5,6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.6500	1.220	2	118.6500	1.490	2	118.6500	1.490	2	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	C-4:S-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.2020	0.000	1	115.2020	0.000	1	115.2020	0.000	1	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	In-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(InN[6]NN)(SC[6a]OO)(CCHH)	C(CHHN)(NInS)(H)2	S(C[6a]C[6a]2)(NInC)(O)2	N(InN[6]NN)(SC[6a]OO)(CCHH)	C(CHHN)(NInS)(H)2	S(C[6a]C[6a]2)(NInC)(O)2	117.1815	0.562	2	117.1815	0.316	2	117.1815	0.316	2	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.8145	0.817	2	118.8145	0.667	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.2840	0.000	1	121.2840	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.7270	0.000	1	117.7270	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9505	2.672	2	117.9505	7.140	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	121.2840	0.000	1	121.2840	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.9930	0.000	1	116.9930	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.8035	0.650	2	118.8035	0.422	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.7680	0.000	1	114.7680	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	115.3700	0.000	1	115.3700	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.4543	0.799	3	116.4543	0.638	3	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.1632	1.024	5	117.1632	1.049	5	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.6407	1.356	36	117.6407	1.838	36	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCHI)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCHI)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.2100	0.000	1	119.2100	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.8780	1.301	2	114.8780	1.693	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CCHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.2755	0.435	2	114.2755	0.189	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]CC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]CC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.5900	0.000	1	115.5900	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.4915	1.613	2	117.4915	2.601	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2900	1.083	2	118.2900	1.174	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]CC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]CC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.4900	0.004	2	116.4900	0.000	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.3667	2.496	3	116.3667	6.232	3	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CC[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.6695	0.029	2	116.6695	0.001	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CClHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CClHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.6150	1.024	2	115.6150	1.048	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.6997	1.019	4	117.6997	1.038	4	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.0334	1.377	16	117.0334	1.895	16	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9360	2.134	20	117.9360	4.555	20	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CHHS)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CHHS)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.7768	1.989	5	116.7768	3.956	5	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2780	0.000	1	118.2780	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CN[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CN[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.3205	0.627	2	115.3205	0.393	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CN[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CN[6a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.4785	0.721	2	119.4785	0.519	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CNiCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CNiCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.8290	0.000	1	117.8290	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CPtCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CPtCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.0940	0.000	1	119.0940	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.4820	1.195	2	120.4820	1.428	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.9510	0.000	1	117.9510	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CPtCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CPtCC)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.7380	0.000	1	117.7380	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2490	0.211	2	118.2490	0.044	2	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CCHH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.5187	3.768	3	116.5187	14.195	3	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CC[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CC[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.8790	0.878	5	118.8790	0.771	5	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CC[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	119.1840	0.000	1	119.1840	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CN[5]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.2088	0.949	6	117.2088	0.900	6	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CN[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CN[5a]HH)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	115.5950	0.000	1	115.5950	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CHHO)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.7630	0.000	1	116.7630	0.000	1	117.4851	3.011	150	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[3]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]C[3]O[3]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]C[3]O[3]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.0790	0.000	1	117.0790	0.000	1	117.0790	0.000	1	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	120.7717	2.548	3	120.7717	6.490	3	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.9270	0.000	1	116.9270	0.000	1	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2C)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.2577	0.901	3	118.2577	0.812	3	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.7785	0.009	2	116.7785	0.000	2	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	117.0970	0.222	2	117.0970	0.049	2	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	114.2685	1.866	2	114.2685	3.482	2	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	118.6760	0.000	1	118.6760	0.000	1	117.7842	5.754	14	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2H)(NCS)(H)2	S(C[6a]C[6a]2)(NCC)(O)2	116.7400	0.000	1	116.7400	0.000	1	116.7400	0.000	1	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:C-4:Ga-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCHH)(GaN3)	C(CHHN)(NGaS)(H)2	S(C[6a]C[6a]2)(NGaC)(O)2	N(SC[6a]OO)(CCHH)(GaN3)	C(CHHN)(NGaS)(H)2	S(C[6a]C[6a]2)(NGaC)(O)2	114.9440	0.000	1	114.9440	0.000	1	114.9440	0.000	1	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	C(CCHH)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	C(CCHH)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	118.5988	1.435	5	118.5988	2.058	5	118.4367	2.277	7	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCHH)	C(CC[6a]HS)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCHH)	C(CC[6a]HS)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	118.0315	2.230	2	118.0315	4.971	2	118.4367	2.277	7	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	3:3:1:1:	S-4:S-4:C-4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NSS)(H)2	S(C[6a]C[6a]2)(NCS)(O)2	117.1875	0.333	2	117.1875	0.111	2	117.1875	0.111	2	117.5149	3.285	209	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)2(SCOO)	C(CCHH)(NCS)(H)2	S(CCHH)(NCC)(O)2	N(CCHH)2(SCOO)	C(CCHH)(NCS)(H)2	S(CCHH)(NCC)(O)2	120.0930	0.000	1	120.0930	0.000	1	117.3105	4.204	4	117.1594	3.267	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CCHH)2(SCOO)	C(CH3)(NCS)(H)2	S(CC[5,5,6]HH)(NCC)(O)2	N(CCHH)2(SCOO)	C(CH3)(NCS)(H)2	S(CC[5,5,6]HH)(NCC)(O)2	116.6595	1.353	2	116.6595	1.830	2	117.3105	4.204	4	117.1594	3.267	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6]HH)(CCHH)(SCOO)	C(CHHO)(NCS)(H)2	S(CH3)(NCC)(O)2	N(CC[6]HH)(CCHH)(SCOO)	C(CHHO)(NCS)(H)2	S(CH3)(NCC)(O)2	115.8300	0.000	1	115.8300	0.000	1	117.3105	4.204	4	117.1594	3.267	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:1:1:	4:3:1:1:	C-4:C-4:S-4:	C[6]-4:N-3:H-1:H-1:	C-4:N-3:O-1:O-1:	N(CC[6]HH)(CCHH)(SCOO)	C(C[6]C[6]2H)(NCS)(H)2	S(CH3)(NCC)(O)2	N(CC[6]HH)(CCHH)(SCOO)	C(C[6]C[6]2H)(NCS)(H)2	S(CH3)(NCC)(O)2	116.5550	0.000	1	116.5550	0.000	1	116.5550	0.000	1	117.1594	3.267	5	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:2:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:N-3:O-2:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(CCHI)(NCS)(OC)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(CCHI)(NCS)(OC)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.0410	0.000	1	119.0410	0.000	1	119.0410	0.000	1	119.0410	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCCH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCCH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	120.1270	0.000	1	120.1270	0.000	1	120.1270	0.000	1	118.9077	4.303	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	C-4:S-4:S-4:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]C[5]H)(SC[6a]OO)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(CC[6a]C[5]H)(SC[6a]OO)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	119.0285	0.042	2	119.0285	0.002	2	119.0285	0.002	2	118.9077	4.303	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	C[5]-4:S-4:C-4:	C-4:N-3:C-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C(CC[5a]HH)(NC[5]S)(COO)(H)	S(C[6a]C[6a]2)(NC[5]C)(O)2	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C(CC[5a]HH)(NC[5]S)(COO)(H)	S(C[6a]C[6a]2)(NC[5]C)(O)2	120.9260	0.000	1	120.9260	0.000	1	120.9260	0.000	1	118.9077	4.303	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	118.9633	2.245	4	118.9633	5.038	4	118.2118	6.602	5	118.9077	4.303	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-3:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(CNO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(CNO)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	115.2060	0.000	1	115.2060	0.000	1	118.2118	6.602	5	118.9077	4.303	9	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:3:3:1:	4:3:1:1:	C-4:C-4:S-4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:O-1:	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	S(CH3)(NCC)(O)2	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	S(CH3)(NCC)(O)2	121.1540	0.000	1	121.1540	0.000	1	121.1540	0.000	1	121.1540	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:2:1:1:	S-4:C-4:S-4:	C-4:C-4:N-3:H-1:	N-3:O-2:O-1:O-1:	N(SC[6a]OO)(CCCH)(SO3)	C(CCFH)(CH3)(NSS)(H)	S(NCS)(OC)(O)2	N(SC[6a]OO)(CCCH)(SO3)	C(CCFH)(CH3)(NSS)(H)	S(NCS)(OC)(O)2	122.5320	0.000	1	122.5320	0.000	1	122.5320	0.000	1	122.5320	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	C-4:S-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HS)(CH3)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HS)(CH3)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	116.3560	0.000	1	116.3560	0.000	1	116.3560	0.000	1	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:O-1:O-1:	N(SC[6]OO)(CCCH)(CCHO)	C(CC[6a]HH)(CCHH)(NCS)(H)	S(C[6]C[6]2)(NCC)(O)2	N(SC[6]OO)(CCCH)(CCHO)	C(CC[6a]HH)(CCHH)(NCS)(H)	S(C[6]C[6]2)(NCC)(O)2	124.2120	0.000	1	124.2120	0.000	1	124.2120	0.000	1	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	119.2760	0.000	1	119.2760	0.000	1	117.3220	7.636	2	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	115.3680	0.000	1	115.3680	0.000	1	117.3220	7.636	2	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:C-4:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	S(C[6a]C[6a]2)(NCC)(O)2	116.3780	0.256	2	116.3780	0.066	2	116.3780	0.066	2	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:C-4:S-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CCCH)(SO3)	C(CCFH)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)(CCCH)(SO3)	C(CCFH)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	118.9220	0.000	1	118.9220	0.000	1	118.9220	0.000	1	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:S-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCCH)	C(CC[6a]HO)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCCH)	C(CC[6a]HO)(CH3)(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	117.0752	1.479	4	117.0752	2.187	4	116.8420	1.872	6	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:1:	3:3:1:1:	S-4:S-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)2(CCCH)	C(CH3)2(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	N(SC[6a]OO)2(CCCH)	C(CH3)2(NSS)(H)	S(C[6a]C[6a]2)(NCS)(O)2	116.3755	1.466	2	116.3755	2.149	2	116.8420	1.872	6	117.5340	5.884	13	119.0415	8.817	1154	119.0415	8.817	1154
956	490	952	0:SP3_SP3_SP3	N	C	S	4:4:4:	4:4:3:3:	3:3:1:1:	S-4:C-4:C-4:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:O-1:O-1:	N(SC[6a]OO)(CC3)(CH3)	C(CH3)2(COO)(NCS)	S(C[6a]C[6a]2)(NCC)(O)2	N(SC[6a]OO)(CC3)(CH3)	C(CH3)2(COO)(NCS)	S(C[6a]C[6a]2)(NCC)(O)2	115.5950	0.000	1	115.5950	0.000	1	115.5950	0.000	1	115.5950	0.000	1	119.0415	8.817	1154	119.0415	8.817	1154
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:1:	3:3:3:1:	3:3:3:1:	P[5]-4:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N[5]-3:N[5]-3:N-3:O-1:	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	P[5](N[5]C[5,6]C)2(NCH)(O)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	P[5](N[5]C[5,6]C)2(NCH)(O){2|C<4>,2|H<1>}	125.7785	1.163	2	125.7785	1.353	2	125.7785	1.353	2	125.7785	1.353	2	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:1:	4:3:3:1:	3:3:3:1:	C-4:P[5]-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N[5]-3:N[5]-3:N-3:O-1:	N(CC[6a]C[5]H)(P[5]N[5]2O)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	P[5](N[5]C[5,6]C)2(NCH)(O)	N(CC[6a]C[5]H)(P[5]N[5]2O)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	P[5](N[5]C[5,6]C)2(NCH)(O){2|C<4>,2|H<1>}	126.0150	0.000	1	126.0150	0.000	1	126.0150	0.000	1	126.0150	0.000	1	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:3:	3:1:1:1:	3:3:2:3:	P[5]-4:C-4:C-3:	N-3:H-1:H-1:H-1:	N[5,5]-3:N[5]-3:N-2:N-3:	N(P[5]N[5,5]N[5]N)(CH3)(CHH)	C(NP[5]C)(H)3	P[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(NC[6])(NCC)	N(P[5]N[5,5]N[5]N)(CH3)(CHH)	C(NP[5]C)(H)3	P[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(NC[6])(NCC){2|C<3>,2|C<4>,5|H<1>}	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:2:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5,5]-3:N[5,5]-3:N-3:O-2:	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(H)3	P[5](N[5,5]C[5,5]C[5])2(NCC)(OSn)	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(H)3	P[5](N[5,5]C[5,5]C[5])2(NCC)(OSn){4|C<4>,6|H<1>}	119.0255	0.125	2	119.0255	0.016	2	119.0255	0.016	2	118.9570	0.288	6	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:2:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[5]-3:N[5]-3:N-3:O-2:	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(H)3	P[5](N[5]C[5,6]C)2(NCC)(OSn)	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(H)3	P[5](N[5]C[5,6]C)2(NCC)(OSn){2|C<4>,2|H<1>}	118.9227	0.686	4	118.9227	0.470	4	118.9227	0.470	4	118.9570	0.288	6	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:3:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6a]-3:P[5]-3:N-3:N-3:	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]I)(NCC)2	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]I)(NCC)2{1|H<1>,3|C<3>}	122.5560	2.184	4	122.5560	4.770	4	122.6053	5.853	6	122.6053	5.853	6	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:3:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6a]-3:P[5]-3:N-3:N-3:	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]N)(NCC)2	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]N)(NCC)2{1|H<1>,3|C<3>}	122.7040	3.864	2	122.7040	14.928	2	122.6053	5.853	6	122.6053	5.853	6	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	4:3:3:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:N-3:Se-1:	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,5]C[5,5]C[5]Fe)(C[5]N[5]N)(NCC)(Se)	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,5]C[5,5]C[5]Fe)(C[5]N[5]N)(NCC)(Se){1|H<1>,2|C<4>}	121.3230	4.072	2	121.3230	16.577	2	121.3230	16.577	2	121.3230	16.577	2	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:4:1:1:	3:2:3:1:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N[5]-3:O[5]-2:N-3:O-1:	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	P[5](N[5]C[5]C)(O[5]C[5])(NCC)(O)	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	P[5](N[5]C[5]C)(O[5]C[5])(NCC)(O){1|C<3>,1|C<4>,2|H<1>}	120.9760	0.943	2	120.9760	0.890	2	121.1352	2.345	4	121.1352	2.345	4	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:4:1:1:	3:2:3:1:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N[5]-3:O[5]-2:N-3:O-1:	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	P[5](N[5]C[5]H)(O[5]C[5])(NCC)(O)	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	P[5](N[5]C[5]H)(O[5]C[5])(NCC)(O){1|C<4>,3|H<1>}	121.2945	2.459	2	121.2945	6.045	2	121.1352	2.345	4	121.1352	2.345	4	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:4:1:1:	3:3:3:2:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N[5,5]-3:N[5,5]-3:N-3:O-2:	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	P[5](N[5,5]C[5,5]C[5])2(NCC)(OSn)	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	P[5](N[5,5]C[5,5]C[5])2(NCC)(OSn){4|C<4>,6|H<1>}	126.0300	0.503	2	126.0300	0.253	2	126.0300	0.253	2	124.7017	1.122	6	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:4:1:1:	3:3:3:2:	P[5]-4:C-4:C-4:	N-3:C-4:H-1:H-1:	N[5]-3:N[5]-3:N-3:O-2:	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	P[5](N[5]C[5,6]C)2(NCC)(OSn)	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	P[5](N[5]C[5,6]C)2(NCC)(OSn){2|C<4>,2|H<1>}	124.0375	0.143	4	124.0375	0.020	4	124.0375	0.020	4	124.7017	1.122	6	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:4:4:1:	3:2:3:1:	P[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	C[5,6a]-3:S[5]-2:N-3:O-1:	N(P[5]C[5,6a]S[5]O)(CCCH)2	C(NP[5]C)(CH3)2(H)	P[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])(NCC)(O)	N(P[5]C[5,6a]S[5]O)(CCCH)2	C(NP[5]C)(CH3)2(H)	P[5](C[5,6a]C[5,6a,6a]C[6a])(S[5]C[5,6a])(NCC)(O){1|H<1>,3|C<3>}	120.6610	4.031	2	120.6610	16.245	2	120.6610	16.245	2	120.6610	16.245	2	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP2_SP3_SP3	N	C	P[5]	4:4:4:	3:4:4:1:	4:4:3:2:	P[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:N-2:	N(P[5]C[5]2N)(CCCH)2	C(NP[5]C)(CH3)2(H)	P[5](C[5]C[5]HH)2(NCC)(NP)	N(P[5]C[5]2N)(CCCH)2	C(NP[5]C)(CH3)2(H)	P[5](C[5]C[5]HH)2(NCC)(NP){2|C<4>}	120.6405	5.211	2	120.6405	27.151	2	120.6405	27.151	2	120.6405	27.151	2	122.1565	8.567	32	122.1565	8.567	32
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:1:	3:3:3:1:	3:3:3:1:	P[5]-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N[5]-3:N[5]-3:N-3:O-1:	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	P[5](N[5]C[5,6]C)2(NCH)(O)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	P[5](N[5]C[5,6]C)2(NCH)(O){2|C<4>,2|H<1>}	123.8620	0.000	1	123.8620	0.000	1	123.8620	0.000	1	123.8620	0.000	1	120.2954	6.389	17	120.2954	6.389	17
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6a]-3:P[5]-3:N-3:O-1:	N(P[5]C[5,6a]P[5]O)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)(O)	N(P[5]C[5,6a]P[5]O)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)(O){1|H<1>,1|P<4>,4|C<3>}	117.3835	3.456	2	117.3835	11.941	2	117.3835	11.941	2	117.3835	11.941	2	120.2954	6.389	17	120.2954	6.389	17
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:3:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6a]-3:P[5]-3:N-3:N-3:	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]N)(NCC)2	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]N)(NCC)2{1|H<1>,3|C<3>}	120.1800	1.713	2	120.1800	2.933	2	121.1552	1.725	6	121.1552	1.725	6	120.2954	6.389	17	120.2954	6.389	17
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	3:3:3:3:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,6a]-3:P[5]-3:N-3:N-3:	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)2	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]P[5])(NCC)2{1|H<1>,1|P<4>,4|C<3>}	121.6428	0.973	4	121.6428	0.946	4	121.1552	1.725	6	121.1552	1.725	6	120.2954	6.389	17	120.2954	6.389	17
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:4:	3:1:1:1:	4:3:3:1:	P[5]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:N-3:Se-1:	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,5]C[5,5]C[5]Fe)(C[5]N[5]N)(NCC)(Se)	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	P[5](C[5,5]C[5,5]C[5]Fe)(C[5]N[5]N)(NCC)(Se){1|H<1>,2|C<4>}	120.6785	2.171	4	120.6785	4.714	4	120.6785	4.714	4	120.6785	4.714	4	120.2954	6.389	17	120.2954	6.389	17
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:4:	3:4:1:1:	2:2:3:1:	P[5]-4:P[5]-4:C-4:	N-3:C-4:H-1:H-1:	S[5]-2:S[5]-2:N-3:S-1:	N(P[5]S[5]2S)2(CCHH)	C(NP[5]2)(CH3)(H)2	P[5](S[5]C[5])2(NP[5]C)(S)	N(P[5]S[5]2S)2(CCHH)	C(NP[5]2)(CH3)(H)2	P[5](S[5]C[5])2(NP[5]C)(S){4|H<1>}	117.0405	0.245	2	117.0405	0.060	2	117.0405	0.060	2	117.0405	0.060	2	120.2954	6.389	17	120.2954	6.389	17
956	490	955	0:SP3_SP3_SP3	N	C	P[5]	4:4:4:	3:4:4:1:	4:4:3:1:	P[5]-4:C-4:C-4:	N-3:C-4:C-4:H-1:	C[5]-4:C[5]-4:N-3:O-1:	N(P[5]C[5]2O)(CCCH)2	C(NP[5]C)(CH3)2(H)	P[5](C[5]C[3,5]HH)2(NCC)(O)	N(P[5]C[5]2O)(CCCH)2	C(NP[5]C)(CH3)2(H)	P[5](C[5]C[3,5]HH)2(NCC)(O){1|O<2>,2|H<1>}	121.3335	3.068	2	121.3335	9.413	2	121.3335	9.413	2	121.3335	9.413	2	120.2954	6.389	17	120.2954	6.389	17
956	490	956	0:SP2_SP2_SP3	N	C	N	3:3:4:	3:1:1:1:	3:3:4:	C[6]-3:N-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	N(C[6]C[6]N[6])(NC[6]C)(CH3)	C(NC[6]N)(H)3	N(C[6]N[6]2)(NC[6]C)(CH3)	N(C[6]C[6]N[6])(NC[6]C)(CH3)	C(NC[6]N)(H)3	N(C[6]N[6]2)(NC[6]C)(CH3)	113.7950	0.000	1	113.7950	0.000	1	114.5075	1.015	2	115.9061	1.103	10	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:3:4:	3:1:1:1:	3:3:4:	C[6]-3:N-3:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:C-4:	N(C[6]N[6]2)(NC[6]C)(CH3)	C(NC[6]N)(H)3	N(C[6]C[6]N[6])(NC[6]C)(CH3)	N(C[6]N[6]2)(NC[6]C)(CH3)	C(NC[6]N)(H)3	N(C[6]C[6]N[6])(NC[6]C)(CH3)	115.2200	0.000	1	115.2200	0.000	1	114.5075	1.015	2	115.9061	1.103	10	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:3:4:	3:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	C(NC[6a]N)(H)3	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	C(NC[6a]N)(H)3	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	116.6970	0.804	4	116.6970	0.647	4	116.2558	0.574	8	115.9061	1.103	10	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:3:4:	3:1:1:1:	3:3:4:	C[6a]-3:N-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:C-4:	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	C(NC[6a]N)(H)3	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	C(NC[6a]N)(H)3	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	115.8145	0.416	4	115.8145	0.173	4	116.2558	0.574	8	115.9061	1.103	10	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:3:4:	3:3:1:1:	4:3:3:	C[6a]-3:N-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[5]-4:C[6a]-3:N-3:	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	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(C[6a]C[6a]2)(NC[6a]N)(H)2	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	114.0860	0.000	1	114.0860	0.000	1	114.0860	0.000	1	114.0860	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:3:4:	3:4:1:1:	3:3:4:	C[6a]-3:N-3:C-4:	N-3:C-4:H-1:H-1:	C[6a]-3:N-3:C-4:	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	C(NC[6a]N)(CH3)(H)2	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	C(NC[6a]N)(CH3)(H)2	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	116.1007	3.425	3	116.1007	11.732	3	116.1007	11.732	3	116.1007	11.732	3	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C(NC[5a]N)(H)3	N(NC[5a]C)(O)2	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C(NC[5a]N)(H)3	N(NC[5a]C)(O)2	117.1925	0.349	2	117.1925	0.122	2	117.1925	0.122	2	117.5828	0.586	13	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[6]C[6]2)(CH3)(NOO)	C(NC[6]N)(H)3	N(NC[6]C)(O)2	N(C[6]C[6]2)(CH3)(NOO)	C(NC[6]N)(H)3	N(NC[6]C)(O)2	117.5123	0.789	3	117.5123	0.622	3	117.5530	0.421	4	117.5828	0.586	13	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[6]C[6]N[6])(CH3)(NOO)	C(NC[6]N)(H)3	N(NC[6]C)(O)2	N(C[6]C[6]N[6])(CH3)(NOO)	C(NC[6]N)(H)3	N(NC[6]C)(O)2	117.6750	0.000	1	117.6750	0.000	1	117.5530	0.421	4	117.5828	0.586	13	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[6a]C[6a]2)(CH3)(NOO)	C(NC[6a]N)(H)3	N(NC[6a]C)(O)2	N(C[6a]C[6a]2)(CH3)(NOO)	C(NC[6a]N)(H)3	N(NC[6a]C)(O)2	118.1024	0.754	5	118.1024	0.568	5	117.7114	0.870	7	117.5828	0.586	13	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CH3)(NOO)	C(NC[6a]N)(H)3	N(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(CH3)(NOO)	C(NC[6a]N)(H)3	N(NC[6a]C)(O)2	116.7340	0.522	2	116.7340	0.272	2	117.7114	0.870	7	117.5828	0.586	13	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:3:1:	C-3:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CPdN)(CH3)(NCH)	C(NCN)(H)3	N(CPdN)(NCC)(H)	N(CPdN)(CH3)(NCH)	C(NCN)(H)3	N(CPdN)(NCC)(H)	112.2670	0.000	1	112.2670	0.000	1	112.2670	0.000	1	112.2670	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:3:1:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C(NC[5a]N)2(H)2	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C(NC[5a]N)2(H)2	N(NC[5a]C)(O)2	118.7850	0.731	4	118.7850	0.534	4	118.7850	0.534	4	118.7850	0.534	4	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:4:1:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:C-4:H-1:H-1:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C(NC[5a]N)(CHHN)(H)2	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C(NC[5a]N)(CHHN)(H)2	N(NC[5a]C)(O)2	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	119.9640	1.538	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:N-3:	N-3:C-4:H-1:H-1:	N-3:O-1:O-1:	N(C[6a]C[6a]N[6a])(CCHH)(NOO)	C(NC[6a]N)(CHHO)(H)2	N(NC[6a]C)(O)2	N(C[6a]C[6a]N[6a])(CCHH)(NOO)	C(NC[6a]N)(CHHO)(H)2	N(NC[6a]C)(O)2	119.0870	0.000	1	119.0870	0.000	1	119.0870	0.000	1	119.9640	1.538	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	3:4:4:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:C-4:C-4:H-1:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(CCCH)(NOO)	C(NC[5a]N)(CH3)2(H)	N(NC[5a]C)(O)2	N(C[5a]N[5a]2)(CCCH)(NOO)	C(NC[5a]N)(CH3)2(H)	N(NC[5a]C)(O)2	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	4:4:4:3:	3:2:3:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C-3:S-2:N-3:	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	N(CC[6a]O)(SN[5])(NCC)	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	N(CC[6a]O)(SN[5])(NCC)	115.9730	0.000	1	115.9730	0.000	1	115.9730	0.000	1	115.9730	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C-3:N-3:H-1:	N(CC[5a]O)(CC3)(NCH)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(H)	N(CC[5a]O)(CC3)(NCH)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(H)	119.1260	0.000	1	119.1260	0.000	1	118.9807	0.021	3	118.9807	0.021	3	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	4:4:4:3:	3:3:1:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C-3:N-3:H-1:	N(CC[6a]O)(CC3)(NCH)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(H)	N(CC[6a]O)(CC3)(NCH)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(H)	118.9080	0.105	2	118.9080	0.011	2	118.9807	0.021	3	118.9807	0.021	3	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	4:4:4:3:	3:3:2:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C-3:N-3:S-2:	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(SN)	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(SN)	119.6310	4.029	2	119.6310	16.234	2	119.8420	8.250	3	119.8420	8.250	3	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	4:4:4:3:	3:3:2:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C-3:N-3:S-2:	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(SO)	N(CC[6a]O)(CC3)(NCS)	C(CH3)3(NCN)	N(CC[6a]O)(NCC)(SO)	120.2640	0.000	1	120.2640	0.000	1	119.8420	8.250	3	119.8420	8.250	3	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	3:4:3:	4:4:4:3:	3:3:3:	C-3:C-4:N-3:	C-4:C-4:C-4:N-3:	C-3:C-3:N-3:	N(CC[6a]O)(CC3)(NCC)	C(CH3)3(NCN)	N(CC[6a]O)(CCO)(NCC)	N(CC[6a]O)(CC3)(NCC)	C(CH3)3(NCN)	N(CC[6a]O)(CCO)(NCC)	119.5940	0.000	1	119.5940	0.000	1	119.5940	0.000	1	119.5940	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	3:1:1:1:	3:2:1:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(CH3)(NNO)(H)	C(NHN)(H)3	N(NCH)(NO)(O)	N(CH3)(NNO)(H)	C(NHN)(H)3	N(NCH)(NO)(O)	116.2840	0.000	1	116.2840	0.000	1	116.2840	0.000	1	116.2840	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	3:4:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	N(CC[6a]O)(NCH)(H)	111.8980	0.000	1	111.8980	0.000	1	113.1845	3.310	2	113.1845	3.310	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	3:4:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	N(CC[6a]O)(NCH)(H)	114.4710	0.000	1	114.4710	0.000	1	113.1845	3.310	2	113.1845	3.310	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	4:3:1:1:	3:1:1:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	N(NCH)(O)2	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	N(NCH)(O)2	121.6010	0.000	1	121.6010	0.000	1	121.6010	0.000	1	122.5060	1.638	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	4:3:1:1:	3:1:1:	C-4:N-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[6]HH)(NOO)(H)	C(C[6]C[6]2C)(NHN)(H)2	N(NCH)(O)2	N(CC[6]HH)(NOO)(H)	C(C[6]C[6]2C)(NHN)(H)2	N(NCH)(O)2	123.4110	0.000	1	123.4110	0.000	1	123.4110	0.000	1	122.5060	1.638	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	4:3:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	109.1850	0.000	1	109.1850	0.000	1	113.3215	34.221	2	113.3215	34.221	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:1:	4:3:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	117.4580	0.000	1	117.4580	0.000	1	113.3215	34.221	2	113.3215	34.221	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	3:2:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:O-2:O-1:	N(CH3)(CNN)(NOO)	C(NCN)(H)3	N(NCC)(OH)(O)	N(CH3)(CNN)(NOO)	C(NCN)(H)3	N(NCC)(OH)(O)	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	115.0360	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CCO)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	N(CH3)(CCO)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	117.1860	0.000	1	117.1860	0.000	1	117.2615	0.048	6	117.2615	0.048	6	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CNO)(NCH)	C(NCN)(H)3	N(CCO)(NCC)(H)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	N(CCO)(NCC)(H)	117.5340	0.000	1	117.5340	0.000	1	117.2615	0.048	6	117.2615	0.048	6	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CNO)(NCH)	C(NCN)(H)3	N(CNO)(NCC)(H)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	N(CNO)(NCC)(H)	117.3185	0.190	2	117.3185	0.036	2	117.2615	0.048	6	117.2615	0.048	6	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CSS)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	N(CH3)(CSS)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	117.1060	0.264	2	117.1060	0.070	2	117.2615	0.048	6	117.2615	0.048	6	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-4:C-3:N-3:	N(CH3)(CCO)(NCC)	C(NCN)(H)3	N(CH3)(CNO)(NCC)	N(CH3)(CCO)(NCC)	C(NCN)(H)3	N(CH3)(CNO)(NCC)	118.2840	0.000	1	118.2840	0.000	1	117.6095	0.910	2	117.6095	0.910	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	4:3:3:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-4:C-3:N-3:	N(CH3)(CNO)(NCC)	C(NCN)(H)3	N(CH3)(CCO)(NCC)	N(CH3)(CNO)(NCC)	C(NCN)(H)3	N(CH3)(CCO)(NCC)	116.9350	0.000	1	116.9350	0.000	1	117.6095	0.910	2	117.6095	0.910	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:N-3:F-1:F-1:	C-3:N-3:H-1:	N(CCFF)(COO)(NCH)	C(CC[6a]O)(NCN)(F)2	N(COO)(NCC)(H)	N(CCFF)(COO)(NCH)	C(CC[6a]O)(NCN)(F)2	N(COO)(NCC)(H)	116.5730	0.000	1	116.5730	0.000	1	116.5730	0.000	1	117.3070	1.078	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCO)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	N(CCHH)(CCO)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	118.0410	0.000	1	118.0410	0.000	1	118.0410	0.000	1	117.3070	1.078	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:3:2:1:	3:3:1:	C-4:C-3:N-3:	C[5a]-3:N-3:O-2:H-1:	C-3:N-3:H-1:	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	N(CC[6a]O)(NCC)(H)	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	N(CC[6a]O)(NCC)(H)	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	115.5290	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:3:3:1:	3:3:1:	C-4:C-3:N-3:	C[5a]-3:C[5]-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	N(COO)(NCC)(H)	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	N(COO)(NCC)(H)	117.5720	0.000	1	117.5720	0.000	1	117.5720	0.000	1	117.5720	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:3:3:1:	3:3:3:	C-4:C-3:N-3:	C[6a]-3:C-3:N-3:H-1:	C-3:C-3:N-3:	N(CC[6a]CH)(COO)(NCC)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	N(CCN)(COO)(NCC)	N(CC[6a]CH)(COO)(NCC)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	N(CCN)(COO)(NCC)	116.7910	1.073	2	116.7910	1.152	2	116.7910	1.152	2	116.7910	1.152	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	N(COO)(NCC)(H)	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	N(COO)(NCC)(H)	116.4080	0.000	1	116.4080	0.000	1	116.4080	0.000	1	116.4080	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	3:4:3:3:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-4:C-3:N-3:	C-3:N-3:H-1:	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	N(COO)(NCC)(H)	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	N(COO)(NCC)(H)	118.6670	0.000	1	118.6670	0.000	1	118.6670	0.000	1	118.6670	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	N(COO)(NCC)(H)	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	N(COO)(NCC)(H)	112.7300	0.000	1	112.7300	0.000	1	112.7300	0.000	1	112.7300	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	4:3:3:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	120.0120	0.000	1	120.0120	0.000	1	120.0120	0.000	1	120.0120	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	4:4:3:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CNO)(NCH)	C(CH3)2(NCN)(H)	N(COO)(NCC)(H)	N(CCCH)(CNO)(NCH)	C(CH3)2(NCN)(H)	N(COO)(NCC)(H)	117.9455	0.436	2	117.9455	0.190	2	117.9455	0.190	2	117.9455	0.190	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:3:3:	4:4:3:3:	3:3:1:	C-4:C-3:N-3:	C-4:C-4:C-3:N-3:	C-3:N-3:H-1:	N(CC3)(COO)(NCH)	C(CC[6a]CH)(CH3)(CHO)(NCN)	N(COO)(NCC)(H)	N(CC3)(COO)(NCH)	C(CC[6a]CH)(CH3)(CHO)(NCN)	N(COO)(NCC)(H)	119.5040	0.000	1	119.5040	0.000	1	119.5040	0.000	1	119.5040	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(CHHN)(CH3)(NOO)	C(NCN)(H)3	N(NCC)(O)2	N(CHHN)(CH3)(NOO)	C(NCN)(H)3	N(NCC)(O)2	117.6715	0.892	2	117.6715	0.795	2	118.3115	0.589	10	118.3115	0.589	10	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(CN[5a]HH)(CH3)(NOO)	C(NCN)(H)3	N(NCC)(O)2	N(CN[5a]HH)(CH3)(NOO)	C(NCN)(H)3	N(NCC)(O)2	118.4715	0.705	8	118.4715	0.497	8	118.3115	0.589	10	118.3115	0.589	10	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	4:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:N-3:H-1:	N(PFeCC)(CH3)(NHP)	C(NNP)(H)3	N(PFeCC)(NCP)(H)	N(PFeCC)(CH3)(NHP)	C(NNP)(H)3	N(PFeCC)(NCP)(H)	111.6090	0.000	2	111.6090	0.000	2	111.6090	0.000	2	111.6090	0.000	2	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	C[5]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[5]HH)2(NOO)	C(C[5]N[5]2)(NCN)(H)2	N(NCC)(O)2	N(CC[5]HH)2(NOO)	C(C[5]N[5]2)(NCN)(H)2	N(NCC)(O)2	119.0610	0.520	2	119.0610	0.271	2	119.0610	0.271	2	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	C[5a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[5a]HH)2(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	N(NCC)(O)2	N(CC[5a]HH)2(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	N(NCC)(O)2	117.3970	0.058	2	117.3970	0.003	2	117.3970	0.003	2	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[6a]C[6a]2)(NCN)(H)2	N(NCC)(O)2	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[6a]C[6a]2)(NCN)(H)2	N(NCC)(O)2	116.6390	0.000	1	116.6390	0.000	1	116.6390	0.000	1	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CHHN)(CH3)(NOO)	C(NCN)2(H)2	N(NCC)(O)2	N(CHHN)(CH3)(NOO)	C(NCN)2(H)2	N(NCC)(O)2	118.0365	0.627	2	118.0365	0.393	2	118.1873	0.477	18	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CHHN)2(NOO)	C(NCN)2(H)2	N(NCC)(O)2	N(CHHN)2(NOO)	C(NCN)2(H)2	N(NCC)(O)2	118.2061	0.715	16	118.2061	0.511	16	118.1873	0.477	18	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	N(NCC)(O)2	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	N(NCC)(O)2	116.8680	0.256	2	116.8680	0.066	2	117.1875	0.545	8	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	N(NCC)(O)2	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	N(NCC)(O)2	117.2940	0.834	6	117.2940	0.695	6	117.1875	0.545	8	117.8847	0.751	31	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP2_SP3	N	C	N	4:4:3:	3:3:3:1:	3:1:1:	C-4:C-4:N-3:	C[5a]-3:C-3:N-3:H-1:	N-3:O-1:O-1:	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	N(NCC)(O)2	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	N(NCC)(O)2	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	116.1350	0.000	1	117.4005	4.402	116	117.4005	4.402	116
956	490	956	0:SP2_SP3_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(C[5a]N[5a]2)(CH3)(NHH)	C(NC[5a]N)(H)3	N(NC[5a]C)(H)2	N(C[5a]N[5a]2)(CH3)(NHH)	C(NC[5a]N)(H)3	N(NC[5a]C)(H)2	120.3060	0.000	1	120.3060	0.000	1	120.3060	0.000	1	116.8762	5.513	4	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[6a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(C[6a]C[6a]N[6a])(CH3)(NHH)	C(NC[6a]N)(H)3	N(NC[6a]C)(H)2	N(C[6a]C[6a]N[6a])(CH3)(NHH)	C(NC[6a]N)(H)3	N(NC[6a]C)(H)2	115.7330	0.654	3	115.7330	0.428	3	115.7330	0.428	3	116.8762	5.513	4	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	3:4:3:	3:3:1:1:	4:3:4:	C[6a]-3:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	S-4:N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	N(SC[6a]OO)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	N(SC[6a]OO)(NC[6a]C)(CHHN)	113.8130	0.000	1	113.8130	0.000	1	113.8130	0.000	1	113.8130	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	3:4:3:	4:3:2:1:	4:4:3:	C-3:C-4:N-3:	C-4:N-3:C-2:H-1:	C-4:C-4:N-3:	N(CC[6a]O)(CCCH)(NCC)	C(CCCH)(NCN)(CN)(H)	N(CC[6a]HH)2(NCC)	N(CC[6a]O)(CCCH)(NCC)	C(CCCH)(NCN)(CN)(H)	N(CC[6a]HH)2(NCC)	120.7840	0.000	1	120.7840	0.000	1	120.7840	0.000	1	120.7840	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	3:4:3:	4:3:3:1:	3:1:1:	C-3:C-4:N-3:	C-4:C-3:N-3:H-1:	N-3:H-1:H-1:	N(CC[5]O)(CCCH)(NHH)	C(CH3)(CNO)(NCN)(H)	N(NCC)(H)2	N(CC[5]O)(CCCH)(NHH)	C(CH3)(CNO)(NCN)(H)	N(NCC)(H)2	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:1:1:1:	3:1:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(CH3)(CNS)(NHH)	C(NCN)(H)3	N(NCC)(H)2	N(CH3)(CNS)(NHH)	C(NCN)(H)3	N(NCC)(H)2	117.7495	0.022	2	117.7495	0.000	2	117.7495	0.000	2	117.7495	0.000	2	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CCO)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	N(CH3)(CCO)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	117.3300	0.000	1	117.3300	0.000	1	116.5195	1.314	2	116.5195	1.314	2	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CSS)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	N(CH3)(CSS)(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	115.7090	0.000	1	115.7090	0.000	1	116.5195	1.314	2	116.5195	1.314	2	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:3:1:1:	4:3:1:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:	N(CCHH)(CCO)(NCH)	C(CN[6]O)(NCN)(H)2	N(CC[6a]HH)(NCC)(H)	N(CCHH)(CCO)(NCH)	C(CN[6]O)(NCN)(H)2	N(CC[6a]HH)(NCC)(H)	119.3307	0.333	3	119.3307	0.111	3	119.3307	0.111	3	119.3307	0.111	3	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:3:3:2:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-3:N-3:C-2:	C-3:N-3:H-1:	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	N(COO)(NCC)(H)	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	N(COO)(NCC)(H)	119.4930	0.000	1	119.4930	0.000	1	119.4930	0.000	1	119.4930	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:3:3:2:	3:3:3:	C-4:C-3:N-3:	C[6]-3:C[6a]-3:N-3:C-2:	C-3:C-3:N-3:	N(CC[6a]C[6]C)(COO)(NCC)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	N(CC[6a]O)(COO)(NCC)	N(CC[6a]C[6]C)(COO)(NCC)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCN)(CN)	N(CC[6a]O)(COO)(NCC)	118.9030	0.000	1	118.9030	0.000	1	118.9030	0.000	1	118.9030	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:4:3:1:	3:3:1:	C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	N(COO)(NCC)(H)	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	N(COO)(NCC)(H)	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	115.7300	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	3:4:3:1:	4:4:3:	C-4:C-3:N-3:	C[6a]-3:C-4:N-3:H-1:	C-4:C-4:N-3:	N(CC[6a]CH)(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	N(CCHH)2(NCC)	N(CC[6a]CH)(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	N(CCHH)2(NCC)	114.5430	0.000	1	114.5430	0.000	1	114.5430	0.000	1	114.5430	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(COO)(NCH)	C(CCHO)(NCN)(H)2	N(COO)(NCC)(H)	N(CCHH)(COO)(NCH)	C(CCHO)(NCN)(H)2	N(COO)(NCC)(H)	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	4:3:3:1:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	118.1740	0.000	1	118.1740	0.000	1	118.1740	0.000	1	118.1740	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:3:3:	4:3:3:3:	3:3:1:	C-4:C-3:N-3:	C-4:C-3:N-3:N-3:	C-3:N-3:H-1:	N(CCCN)(COO)(NCH)	C(CH3)(COO)(NCN)(NOO)	N(COO)(NCC)(H)	N(CCCN)(COO)(NCH)	C(CH3)(COO)(NCN)(NOO)	N(COO)(NCC)(H)	117.0540	0.000	1	117.0540	0.000	1	117.0540	0.000	1	117.0540	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(PNNO)(CH3)(NHH)	C(NNP)(H)3	N(NCP)(H)2	N(PNNO)(CH3)(NHH)	C(NNP)(H)3	N(NCP)(H)2	116.9060	0.000	1	116.9060	0.000	1	116.9060	0.000	1	116.9060	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	4:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:N-3:H-1:	N(PCoCC)(CH3)(NHP)	C(NNP)(H)3	N(PCoCC)(NCP)(H)	N(PCoCC)(CH3)(NHP)	C(NNP)(H)3	N(PCoCC)(NCP)(H)	111.7410	0.263	4	111.7410	0.069	4	111.7410	0.069	4	111.7410	0.069	4	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP2_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	4:4:3:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:C-4:N-3:	N(PPtOO)(CH3)(NCP)	C(NNP)(H)3	N(PPtOO)(CH3)(NCP)	N(PPtOO)(CH3)(NCP)	C(NNP)(H)3	N(PPtOO)(CH3)(NCP)	117.2460	0.000	1	117.2460	0.000	1	117.2460	0.000	1	117.2460	0.000	1	116.6493	7.601	27	116.6493	7.601	27
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:1:	4:4:3:3:	3:3:1:	N-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C[6a]-3:N-3:H-1:	N(NC[6a]H)(CC3)(H)	C(CH3)2(COO)(NHN)	N(C[6a]C[6a]2)(NCH)(H)	N(NC[6a]H)(CC3)(H)	C(CH3)2(COO)(NHN)	N(C[6a]C[6a]2)(NCH)(H)	113.1680	0.000	1	113.1680	0.000	1	113.1680	0.000	1	113.1680	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[5a]N[5a]2)(CH3)(NOO)	C(NC[5a]N)(H)3	N(NC[5a]C)(O)2	N(C[5a]N[5a]2)(CH3)(NOO)	C(NC[5a]N)(H)3	N(NC[5a]C)(O)2	118.0120	0.000	1	118.0120	0.000	1	118.0120	0.000	1	117.1720	1.411	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:1:1:	C[6]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(C[6]C[6]N[6])(CH3)(NOO)	C(NC[6]N)(H)3	N(NC[6]C)(O)2	N(C[6]C[6]N[6])(CH3)(NOO)	C(NC[6]N)(H)3	N(NC[6]C)(O)2	116.3320	0.000	1	116.3320	0.000	1	116.3320	0.000	1	117.1720	1.411	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:3:1:	C[6a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:C-3:H-1:	N(C[6a]C[6a]2)(CH3)(NCH)	C(NC[6a]N)(H)3	N(NC[6a]C)(CCC)(H)	N(C[6a]C[6a]2)(CH3)(NCH)	C(NC[6a]N)(H)3	N(NC[6a]C)(CCC)(H)	112.5810	0.000	1	112.5810	0.000	1	112.5810	0.000	1	112.5810	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:C-3:	N(C[6a]C[6a]2)(CH3)(NCC)	C(NC[6a]N)(H)3	N(CC[6a]O)(NC[6a]C)(CCC)	N(C[6a]C[6a]2)(CH3)(NCC)	C(NC[6a]N)(H)3	N(CC[6a]O)(NC[6a]C)(CCC)	114.5830	1.160	2	114.5830	1.345	2	114.5830	1.345	2	114.5830	1.345	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	3:3:2:1:	3:3:1:	N-3:C-4:C-3:	C-3:N-3:O-2:H-1:	C[6a]-3:N-3:H-1:	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	N(C[6a]C[6a]2)(NCC)(H)	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	N(C[6a]C[6a]2)(NCC)(H)	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	114.7580	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	3:4:1:1:	3:1:1:	C[5a]-3:C-4:N-3:	N-3:C-4:H-1:H-1:	N-3:O-1:O-1:	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C(NC[5a]N)(CN3)(H)2	N(NC[5a]C)(O)2	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C(NC[5a]N)(CN3)(H)2	N(NC[5a]C)(O)2	117.8480	0.000	1	117.8480	0.000	1	117.8480	0.000	1	117.8480	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:3:	4:3:3:1:	3:3:1:	C-3:C-4:N-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]O)(CCCH)(NCH)	C(CC3)(COO)(NCN)(H)	N(CC[6a]O)(NCC)(H)	N(CC[6a]O)(CCCH)(NCH)	C(CC3)(COO)(NCN)(H)	N(CC[6a]O)(NCC)(H)	117.9815	0.466	2	117.9815	0.217	2	117.9815	0.217	2	117.9815	0.217	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:4:	3:1:1:1:	3:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:H-1:	N(NC[6a]H)(CH3)2	C(NCN)(H)3	N(C[6a]C[6a]2)(NCC)(H)	N(NC[6a]H)(CH3)2	C(NCN)(H)3	N(C[6a]C[6a]2)(NCC)(H)	108.4205	0.769	2	108.4205	0.591	2	108.4205	0.591	2	108.4205	0.591	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Ga[4]-4:N-3:H-1:	N(NGa[4]H)(CH3)2	C(NCN)(H)3	N(Ga[4]N[4]2N)(NCC)(H)	N(NGa[4]H)(CH3)2	C(NCN)(H)3	N(Ga[4]N[4]2N)(NCC)(H)	110.3240	2.061	2	110.3240	4.246	2	110.3240	4.246	2	109.7420	1.262	6	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:N-3:H-1:	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiC[6a]ClN)(NCC)(H)	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiC[6a]ClN)(NCC)(H)	109.1825	0.872	2	109.1825	0.760	2	109.4510	0.350	4	109.7420	1.262	6	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:N-3:H-1:	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiHNN)(NCC)(H)	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiHNN)(NCC)(H)	109.7195	0.028	2	109.7195	0.001	2	109.4510	0.350	4	109.7420	1.262	6	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:3:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:In-3:N-3:	N(NInSi)(CH3)2	C(NCN)(H)3	N(SiC3)(InNN)(NCC)	N(NInSi)(CH3)2	C(NCN)(H)3	N(SiC3)(InNN)(NCC)	110.4597	0.697	12	110.4597	0.486	12	110.4597	0.486	12	110.4597	0.486	12	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	3:4:4:	3:1:1:1:	4:4:3:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:Si-4:N-3:	N(NSi2)(CH3)2	C(NCN)(H)3	N(SiC[6a]FF)(SiC3)(NCC)	N(NSi2)(CH3)2	C(NCN)(H)3	N(SiC[6a]FF)(SiC3)(NCC)	112.1225	0.070	2	112.1225	0.005	2	112.1225	0.005	2	112.1225	0.005	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:1:1:1:	3:2:1:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(CH3)(NNO)(H)	C(NHN)(H)3	N(NCH)(NO)(O)	N(CH3)(NNO)(H)	C(NHN)(H)3	N(NCH)(NO)(O)	115.8100	0.000	1	115.8100	0.000	1	115.8100	0.000	1	115.8100	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:1:1:1:	3:3:1:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(NCH)(H)	C(NHN)(H)3	N(CC[6a]O)(NCH)(H)	N(CH3)(NCH)(H)	C(NHN)(H)3	N(CC[6a]O)(NCH)(H)	111.5115	0.636	2	111.5115	0.404	2	111.5115	0.404	2	111.5115	0.404	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:3:1:1:	3:1:1:	C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[6a]HH)(NOO)(H)	C(C[6a]C[6a]2)(NHN)(H)2	N(NCH)(O)2	N(CC[6a]HH)(NOO)(H)	C(C[6a]C[6a]2)(NHN)(H)2	N(NCH)(O)2	121.9420	0.000	1	121.9420	0.000	1	121.9420	0.000	1	121.9420	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:3:1:1:	3:3:1:	C-4:N-3:H-1:	N-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CHHN)(NCH)(H)	C(NHN)2(H)2	N(CNN)(NCH)(H)	N(CHHN)(NCH)(H)	C(NHN)2(H)2	N(CNN)(NCH)(H)	112.1330	0.000	1	112.1330	0.000	1	112.1330	0.000	1	112.1330	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:3:1:1:	4:3:3:	C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	N(CCHH)(CCO)(NCH)	N(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	N(CCHH)(CCO)(NCH)	111.8697	0.374	3	111.8697	0.140	3	111.8697	0.140	3	111.8697	0.140	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:3:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	N(COO)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	N(COO)(NCH)(H)	111.5980	0.000	1	111.5980	0.000	1	111.5980	0.000	1	111.5980	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	3:4:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	N(CC[6a]O)(NCH)(H)	113.3620	0.000	1	113.3620	0.000	1	113.3620	0.000	1	113.3620	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:1:1:	3:1:1:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(NOO)(H)	C(CC3)(NHN)(H)2	N(NCH)(O)2	N(CCHH)(NOO)(H)	C(CC3)(NHN)(H)2	N(NCH)(O)2	122.3470	0.000	1	122.3470	0.000	1	122.5863	1.382	3	122.5863	1.382	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:1:1:	3:1:1:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	N(NCH)(O)2	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	N(NCH)(O)2	121.5490	0.000	1	121.5490	0.000	1	122.5863	1.382	3	122.5863	1.382	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:1:1:	3:1:1:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)(NOO)(H)	C(CN[6]HH)(NHN)(H)2	N(NCH)(O)2	N(CCHH)(NOO)(H)	C(CN[6]HH)(NHN)(H)2	N(NCH)(O)2	123.8630	0.000	1	123.8630	0.000	1	122.5863	1.382	3	122.5863	1.382	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:1:1:	3:3:1:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(NCH)(H)	C(CC[6a]CH)(NHN)(H)2	N(COO)(NCH)(H)	N(CCHH)(NCH)(H)	C(CC[6a]CH)(NHN)(H)2	N(COO)(NCH)(H)	111.1780	0.000	1	111.1780	0.000	1	111.1780	0.000	1	111.1780	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	113.0510	0.000	1	113.0510	0.000	1	112.2077	0.876	3	112.2077	0.876	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	N(CC[6a]O)(NCH)(H)	112.3710	0.000	1	112.3710	0.000	1	112.2077	0.876	3	112.2077	0.876	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:3:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CH3)(CCH)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CH3)(CCH)(NHN)(H)	N(CC[6a]O)(NCH)(H)	111.2010	0.000	1	111.2010	0.000	1	112.2077	0.876	3	112.2077	0.876	3	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:4:3:1:	3:1:1:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-1:O-1:	N(CCCH)(NOO)(H)	C(CCHN)(CHHN)(NHN)(H)	N(NCH)(O)2	N(CCCH)(NOO)(H)	C(CCHN)(CHHN)(NHN)(H)	N(NCH)(O)2	122.7340	0.000	1	122.7340	0.000	1	123.1050	0.275	2	123.1050	0.275	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:4:3:1:	3:1:1:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:O-1:O-1:	N(CCCH)(NOO)(H)	C(CHHN)2(NHN)(H)	N(NCH)(O)2	N(CCCH)(NOO)(H)	C(CHHN)2(NHN)(H)	N(NCH)(O)2	123.4760	0.000	1	123.4760	0.000	1	123.1050	0.275	2	123.1050	0.275	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:4:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CCHH)(CF3)(NHN)(H)	N(CC[5]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CCHH)(CF3)(NHN)(H)	N(CC[5]O)(NCH)(H)	112.7600	0.000	1	112.7600	0.000	1	112.3847	0.772	4	112.3847	0.772	4	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:4:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	N(CNS)(NCH)(H)	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	N(CNS)(NCH)(H)	112.0630	1.377	2	112.0630	1.897	2	112.3847	0.772	4	112.3847	0.772	4	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:4:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	N(CC[6a]O)(NCH)(H)	N(CCCH)(NCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	N(CC[6a]O)(NCH)(H)	112.6530	0.000	1	112.6530	0.000	1	112.3847	0.772	4	112.3847	0.772	4	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:1:	4:4:4:3:	3:3:3:	C-4:N-3:H-1:	C-4:C-4:C-4:N-3:	P-3:P-3:N-3:	N(CC3)(NPP)(H)	C(CH3)3(NHN)	N(PC[6a]2)2(NCH)	N(CC3)(NPP)(H)	C(CH3)3(NHN)	N(PC[6a]2)2(NCH)	116.7290	0.000	1	116.7290	0.000	1	116.7290	0.000	1	116.7290	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:3:	3:1:1:1:	3:3:1:	C-4:C-3:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)(CNO)(NCH)	C(NCN)(H)3	N(COO)(NCC)(H)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	N(COO)(NCC)(H)	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	114.4720	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:3:	3:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CNO)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	N(CCHH)(CNO)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	116.1240	0.000	1	116.1240	0.000	1	116.1240	0.000	1	116.1240	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:3:	4:3:1:1:	3:3:1:	C-4:C-3:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	N(COO)(NCC)(H)	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	N(COO)(NCC)(H)	110.1840	0.000	1	110.1840	0.000	1	110.1840	0.000	1	110.1840	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:3:4:	3:3:1:1:	3:4:3:	S-4:N-3:C-4:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-3:	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	116.0430	0.000	1	116.0430	0.000	1	116.0430	0.000	1	116.0430	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:O-1:O-1:	N(CN[5a]HH)(CH3)(NOO)	C(NCN)(H)3	N(NCC)(O)2	N(CN[5a]HH)(CH3)(NOO)	C(NCN)(H)3	N(NCC)(O)2	117.6387	0.705	6	117.6387	0.497	6	117.6387	0.497	6	117.6387	0.497	6	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:2:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CH3)(NNO)	C(NCN)(H)3	N(NCC)(NO)(O)	N(CCHH)(CH3)(NNO)	C(NCN)(H)3	N(NCC)(NO)(O)	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CH3)(NCH)	C(NCN)(H)3	N(CCO)(NCC)(H)	N(CCHH)(CH3)(NCH)	C(NCN)(H)3	N(CCO)(NCC)(H)	110.0117	1.036	3	110.0117	1.073	3	109.8074	0.927	14	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CH3)(NCH)	C(NCN)(H)3	N(CC[5]C)(NCC)(H)	N(CC[6a]HH)(CH3)(NCH)	C(NCN)(H)3	N(CC[5]C)(NCC)(H)	111.1960	0.000	1	111.1960	0.000	1	109.8074	0.927	14	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CH3)(NCH)	C(NCN)(H)3	N(CC[6a]C[5])(NCC)(H)	N(CC[6a]HH)(CH3)(NCH)	C(NCN)(H)3	N(CC[6a]C[5])(NCC)(H)	110.8775	0.138	2	110.8775	0.019	2	109.8074	0.927	14	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(NCH)	C(NCN)(H)3	N(CCH)(NCC)(H)	N(CH3)2(NCH)	C(NCN)(H)3	N(CCH)(NCC)(H)	109.5145	0.684	2	109.5145	0.468	2	109.8074	0.927	14	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(CH3)2(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	N(CH3)2(NCH)	C(NCN)(H)3	N(CC[6a]O)(NCC)(H)	109.2148	0.747	6	109.2148	0.559	6	109.8074	0.927	14	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(POOS)(CH3)(NCH)	C(NNP)(H)3	N(CC[6]H)(NCP)(H)	N(POOS)(CH3)(NCH)	C(NNP)(H)3	N(CC[6]H)(NCP)(H)	112.0240	0.000	1	112.0240	0.000	1	113.8700	6.815	2	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(POOS)(CH3)(NCH)	C(NNP)(H)3	N(CC[6a]O)(NCP)(H)	N(POOS)(CH3)(NCH)	C(NNP)(H)3	N(CC[6a]O)(NCP)(H)	115.7160	0.000	1	115.7160	0.000	1	113.8700	6.815	2	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	S-4:C-4:N-3:	N-3:H-1:H-1:H-1:	C-3:N-3:H-1:	N(SC[6a]OO)(CH3)(NCH)	C(NNS)(H)3	N(CC[6a]O)(NCS)(H)	N(SC[6a]OO)(CH3)(NCH)	C(NNS)(H)3	N(CC[6a]O)(NCS)(H)	113.7900	0.000	1	113.7900	0.000	1	113.7900	0.000	1	110.5196	3.694	17	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:1:1:1:	4:4:3:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:C-4:N-3:	N(PPtOO)(CH3)(NCP)	C(NNP)(H)3	N(PPtOO)(CH3)(NCP)	N(PPtOO)(CH3)(NCP)	C(NNP)(H)3	N(PPtOO)(CH3)(NCP)	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)2(NOO)	C(COO)(NCN)(H)2	N(NCC)(O)2	N(CCHH)2(NOO)	C(COO)(NCN)(H)2	N(NCC)(O)2	115.7470	0.000	1	115.7470	0.000	1	115.7470	0.000	1	117.7301	1.592	25	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	C[5]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5]N[5]2)(NCN)(H)2	N(NCC)(O)2	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5]N[5]2)(NCN)(H)2	N(NCC)(O)2	117.0160	0.000	1	117.0160	0.000	1	117.0160	0.000	1	117.7301	1.592	25	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	C[5a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	N(NCC)(O)2	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	N(NCC)(O)2	117.2670	0.000	1	117.2670	0.000	1	117.2670	0.000	1	117.7301	1.592	25	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CHHN)2(NOO)	C(NCN)2(H)2	N(NCC)(O)2	N(CHHN)2(NOO)	C(NCN)2(H)2	N(NCC)(O)2	118.1604	1.348	16	118.1604	1.817	16	118.1604	1.817	16	117.7301	1.592	25	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	N(NCC)(O)2	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	N(NCC)(O)2	116.9170	0.778	2	116.9170	0.605	2	117.1093	0.205	6	117.7301	1.592	25	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:1:1:	C-4:C-4:N-3:	N[5a]-3:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	N(NCC)(O)2	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	N(NCC)(O)2	117.2055	0.322	4	117.2055	0.104	4	117.1093	0.205	6	117.7301	1.592	25	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)(CH3)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	N(CCHH)(CH3)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	110.0900	0.341	3	110.0900	0.116	3	110.2036	0.932	40	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	N(CCHH)2(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	110.4848	1.821	4	110.4848	3.315	4	110.2036	0.932	40	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	N(CCO)(NCC)(H)	110.2231	0.910	31	110.2231	0.827	31	110.2036	0.932	40	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	N(COO)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	N(COO)(NCC)(H)	109.5095	0.087	2	109.5095	0.008	2	110.2036	0.932	40	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]O)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]O)(NCC)(H)	109.1030	0.000	1	109.1030	0.000	1	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(COO)(NCC)(H)	N(CC[6a]HH)(CCCH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(COO)(NCC)(H)	107.6390	0.000	1	107.6390	0.000	1	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	N(CC[5]C)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	N(CC[5]C)(NCC)(H)	112.6795	0.200	2	112.6795	0.040	2	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(CCO)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(CCO)(NCC)(H)	110.2055	1.048	30	110.2055	1.097	30	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(COO)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	N(COO)(NCC)(H)	109.2717	0.157	3	109.2717	0.024	3	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]N[6a])(NCN)(H)2	N(CCO)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]N[6a])(NCN)(H)2	N(CCO)(NCC)(H)	109.6590	0.000	1	109.6590	0.000	1	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	N(CC[5]C)(NCC)(H)	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	N(CC[5]C)(NCC)(H)	113.2180	0.000	1	113.2180	0.000	1	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	N(CC[6a]C[5])(NCC)(H)	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	N(CC[6a]C[5])(NCC)(H)	113.8455	0.655	2	113.8455	0.430	2	110.4061	2.231	41	110.3061	1.580	81	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	3:4:3:	C-4:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	C-3:C-4:N-3:	N(CC[6a]HH)2(NCC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]O)(CCCH)(NCC)	N(CC[6a]HH)2(NCC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]O)(CCCH)(NCC)	112.0890	0.086	2	112.0890	0.007	2	112.0890	0.007	2	112.0890	0.007	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:1:1:	4:3:3:	C-4:C-4:N-3:	C-3:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)2(NCC)	C(CCH)(NCN)(H)2	N(CC[6a]CH)(CC[6a]O)(NCC)	N(CCHH)2(NCC)	C(CCH)(NCN)(H)2	N(CC[6a]CH)(CC[6a]O)(NCC)	112.3190	0.000	1	112.3190	0.000	1	112.3190	0.000	1	112.3190	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	3:3:3:1:	3:3:1:	C-4:C-4:N-3:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	N(CC[6a]O)(NCC)(H)	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	N(CC[6a]O)(NCC)(H)	110.1400	0.000	1	110.1400	0.000	1	110.1400	0.000	1	110.1400	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:1:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N-3:O-1:O-1:	N(CCHH)2(NOO)	C(CHNN)(NCN)(H)2	N(NCC)(O)2	N(CCHH)2(NOO)	C(CHNN)(NCN)(H)2	N(NCC)(O)2	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:2:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	N-3:N-2:O-1:	N(CCHH)(CH3)(NNO)	C(CCHH)(NCN)(H)2	N(NCC)(NO)(O)	N(CCHH)(CH3)(NNO)	C(CCHH)(NCN)(H)2	N(NCC)(NO)(O)	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCCH)(CCHH)(NCH)	C(CCCH)(NCN)(H)2	N(COO)(NCC)(H)	N(CCCH)(CCHH)(NCH)	C(CCCH)(NCN)(H)2	N(COO)(NCC)(H)	110.3950	0.000	1	110.3950	0.000	1	109.2483	0.901	38	109.2483	0.901	38	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(NCH)	C(CCCH)(NCN)(H)2	N(CCO)(NCC)(H)	N(CCHH)2(NCH)	C(CCCH)(NCN)(H)2	N(CCO)(NCC)(H)	110.1172	0.581	4	110.1172	0.337	4	109.2483	0.901	38	109.2483	0.901	38	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCHH)2(NCH)	C(CCHH)(NCN)(H)2	N(CNO)(NCC)(H)	N(CCHH)2(NCH)	C(CCHH)(NCN)(H)2	N(CNO)(NCC)(H)	109.0530	0.931	30	109.0530	0.868	30	109.2483	0.901	38	109.2483	0.901	38	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(CCHH)(NCN)(H)2	N(COO)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(CCHH)(NCN)(H)2	N(COO)(NCC)(H)	108.7940	0.000	1	108.7940	0.000	1	109.2483	0.901	38	109.2483	0.901	38	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCHH)(NCH)	C(CH3)(NCN)(H)2	N(CC[5]C)(NCC)(H)	N(CC[6a]HH)(CCHH)(NCH)	C(CH3)(NCN)(H)2	N(CC[5]C)(NCC)(H)	110.0935	0.230	2	110.0935	0.053	2	109.2483	0.901	38	109.2483	0.901	38	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:1:1:	4:3:3:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-4:C-3:N-3:	N(CCHH)2(NCC)	C(CCHH)(NCN)(H)2	N(CC[6a]CH)(CC[6a]O)(NCC)	N(CCHH)2(NCC)	C(CCHH)(NCN)(H)2	N(CC[6a]CH)(CC[6a]O)(NCC)	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.5670	0.000	1	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:3:1:	3:3:1:	C-4:C-4:N-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	111.8650	0.000	1	111.8650	0.000	1	110.0235	6.782	2	110.0235	6.782	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP2_SP3	N	C	N	4:4:3:	4:3:3:1:	3:3:1:	C-4:C-4:N-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]HH)(CCCH)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	N(CC[6a]HH)(CCCH)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	108.1820	0.000	1	108.1820	0.000	1	110.0235	6.782	2	110.0235	6.782	2	111.9614	12.400	238	111.9614	12.400	238
956	490	956	0:SP3_SP3_SP3	N	C	N	3:3:4:	3:3:1:1:	4:3:3:	C[6a]-3:N-3:C-4:	C[6a]-3:N-3:H-1:H-1:	C[6]-4:C[6a]-3:N-3:	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	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(C[6a]C[6a]2)(NC[6a]N)(H)2	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(NC[6a]C)	114.4940	0.000	1	114.4940	0.000	1	114.4940	0.000	1	114.4940	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:3:	3:3:1:1:	4:3:4:	C[6a]-3:C-4:N-3:	C[6a]-3:N-3:H-1:H-1:	S-4:N-3:C-4:	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	N(SC[6a]OO)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	N(SC[6a]OO)(NC[6a]C)(CHHN)	114.3520	0.742	2	114.3520	0.551	2	114.3520	0.551	2	114.3520	0.551	2	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:3:	4:3:1:1:	3:4:3:	P-3:C-4:N-3:	C-4:N-3:H-1:H-1:	P-3:C-4:N-3:	N(PC[6a]2)(CCHH)(NCP)	C(CH3)(NNP)(H)2	N(PC[6a]2)(CCHH)(NCP)	N(PC[6a]2)(CCHH)(NCP)	C(CH3)(NNP)(H)2	N(PC[6a]2)(CCHH)(NCP)	114.5750	0.137	2	114.5750	0.019	2	114.5750	0.019	2	114.5750	0.019	2	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Ga[4]-4:N-3:H-1:	N(NGa[4]H)(CH3)2	C(NCN)(H)3	N(Ga[4]N[4]2N)(NCC)(H)	N(NGa[4]H)(CH3)2	C(NCN)(H)3	N(Ga[4]N[4]2N)(NCC)(H)	109.3970	0.516	2	109.3970	0.266	2	109.3970	0.266	2	109.5424	0.782	16	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:N-3:H-1:	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiC[6a]2N)(NCC)(H)	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiC[6a]2N)(NCC)(H)	109.7395	0.931	4	109.7395	0.868	4	109.5632	0.879	14	109.5424	0.782	16	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:N-3:H-1:	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiHNN)(NCC)(H)	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiHNN)(NCC)(H)	109.9290	0.581	4	109.9290	0.337	4	109.5632	0.879	14	109.5424	0.782	16	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:4:	3:1:1:1:	4:3:1:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:N-3:H-1:	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiN3)(NCC)(H)	N(NSiH)(CH3)2	C(NCN)(H)3	N(SiN3)(NCC)(H)	109.2018	1.128	6	109.2018	1.273	6	109.5632	0.879	14	109.5424	0.782	16	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:4:	3:1:1:1:	4:4:3:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Ga[4]-4:Ga[4]-4:N-3:	N(NGa[4]2)(CH3)2	C(NCN)(H)3	N(Ga[4]N[4]2N)2(NCC)	N(NGa[4]2)(CH3)2	C(NCN)(H)3	N(Ga[4]N[4]2N)2(NCC)	110.9570	0.048	2	110.9570	0.002	2	110.9570	0.002	2	111.0722	0.292	6	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	3:4:4:	3:1:1:1:	4:4:3:	N-3:C-4:C-4:	N-3:H-1:H-1:H-1:	Si-4:Si-4:N-3:	N(NSi2)(CH3)2	C(NCN)(H)3	N(SiHNN)2(NCC)	N(NSi2)(CH3)2	C(NCN)(H)3	N(SiHNN)2(NCC)	111.1298	0.688	4	111.1298	0.473	4	111.1298	0.473	4	111.0722	0.292	6	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	3:1:1:1:	3:3:3:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	P-3:P-3:N-3:	N(CH3)(NPP)(H)	C(NHN)(H)3	N(PC[6a]2)2(NCH)	N(CH3)(NPP)(H)	C(NHN)(H)3	N(PC[6a]2)2(NCH)	110.5550	0.000	1	110.5550	0.000	1	110.5550	0.000	1	110.5550	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	3:3:1:1:	3:3:1:	C-4:N-3:H-1:	N-3:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CHHN)(NCH)(H)	C(NHN)2(H)2	N(CNN)(NCH)(H)	N(CHHN)(NCH)(H)	C(NHN)2(H)2	N(CNN)(NCH)(H)	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	3:3:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	N(COO)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	N(COO)(NCH)(H)	112.1440	0.000	1	112.1440	0.000	1	112.6060	0.427	2	112.6060	0.427	2	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	3:3:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	N(COO)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	N(COO)(NCH)(H)	113.0680	0.000	1	113.0680	0.000	1	112.6060	0.427	2	112.6060	0.427	2	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	3:4:3:1:	3:3:1:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	N(CNS)(NCH)(H)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	N(CNS)(NCH)(H)	111.9730	0.000	1	111.9730	0.000	1	111.9730	0.000	1	111.9730	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	3:4:4:3:	3:3:1:	C-4:N-3:H-1:	C[5a]-3:C-4:C-4:N-3:	C-3:N-3:H-1:	N(CC[5a]CC)(NCH)(H)	C(C[5a]N[5a]2)(CH3)2(NHN)	N(COO)(NCH)(H)	N(CC[5a]CC)(NCH)(H)	C(C[5a]N[5a]2)(CH3)2(NHN)	N(COO)(NCH)(H)	114.0600	0.000	1	114.0600	0.000	1	114.0600	0.000	1	114.0600	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	4:4:3:1:	3:3:1:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	N(CNO)(NCH)(H)	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	N(CNO)(NCH)(H)	114.8550	0.000	1	114.8550	0.000	1	114.8550	0.000	1	114.8550	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	4:4:4:3:	3:3:1:	C-4:N-3:H-1:	C-4:C-4:C-4:N-3:	C-3:N-3:H-1:	N(CC3)(NCH)(H)	C(CH3)3(NHN)	N(CC[5a]O)(NCH)(H)	N(CC3)(NCH)(H)	C(CH3)3(NHN)	N(CC[5a]O)(NCH)(H)	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:1:	4:4:4:3:	3:3:3:	C-4:N-3:H-1:	C-4:C-4:C-4:N-3:	P-3:P-3:N-3:	N(CC3)(NPP)(H)	C(CH3)3(NHN)	N(PC[6a]2)2(NCH)	N(CC3)(NPP)(H)	C(CH3)3(NHN)	N(PC[6a]2)2(NCH)	116.4980	0.000	1	116.4980	0.000	1	116.4980	0.000	1	116.4980	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:3:4:	3:3:1:1:	3:4:3:	S-4:N-3:C-4:	N-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-3:	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	116.5470	0.190	2	116.5470	0.036	2	116.5470	0.036	2	116.5470	0.036	2	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(PNNO)(CH3)(NHH)	C(NNP)(H)3	N(NCP)(H)2	N(PNNO)(CH3)(NHH)	C(NNP)(H)3	N(NCP)(H)2	113.3305	3.968	2	113.3305	15.742	2	114.1660	9.965	3	112.3652	7.374	9	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(PNNS)(CH3)(NHH)	C(NNP)(H)3	N(NCP)(H)2	N(PNNS)(CH3)(NHH)	C(NNP)(H)3	N(NCP)(H)2	115.8370	0.000	1	115.8370	0.000	1	114.1660	9.965	3	112.3652	7.374	9	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	3:1:1:	P[6]-4:C-4:N-3:	N-3:H-1:H-1:H-1:	N-3:H-1:H-1:	N(P[6]N[6]2N)(CH3)(NHH)	C(NP[6]N)(H)3	N(NP[6]C)(H)2	N(P[6]N[6]2N)(CH3)(NHH)	C(NP[6]N)(H)3	N(NP[6]C)(H)2	111.4648	2.212	6	111.4648	4.894	6	111.4648	4.894	6	112.3652	7.374	9	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	3:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-3:N-3:H-1:	N(CH3)2(NHP)	C(NCN)(H)3	N(PC[6a]2)(NCC)(H)	N(CH3)2(NHP)	C(NCN)(H)3	N(PC[6a]2)(NCC)(H)	109.5825	2.259	2	109.5825	5.104	2	109.5825	5.104	2	109.5825	5.104	2	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	4:3:1:	C-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:N-3:H-1:	N(CH3)2(NHP)	C(NCN)(H)3	N(PC[6a]2Ru)(NCC)(H)	N(CH3)2(NHP)	C(NCN)(H)3	N(PC[6a]2Ru)(NCC)(H)	109.7625	0.745	2	109.7625	0.554	2	109.7625	0.554	2	110.5143	0.938	4	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	4:3:1:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:N-3:H-1:	N(PFeCC)(CH3)(NHP)	C(NNP)(H)3	N(PFeCC)(NCP)(H)	N(PFeCC)(CH3)(NHP)	C(NNP)(H)3	N(PFeCC)(NCP)(H)	111.2660	0.000	2	111.2660	0.000	2	111.2660	0.000	2	110.5143	0.938	4	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	4:4:3:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:C-4:N-3:	N(PBCC)(CH3)(NCP)	C(NNP)(H)3	N(PBCC)(CH3)(NCP)	N(PBCC)(CH3)(NCP)	C(NNP)(H)3	N(PBCC)(CH3)(NCP)	115.4140	0.345	2	115.4140	0.119	2	113.6425	5.483	4	113.6425	5.483	4	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	3:1:1:1:	4:4:3:	P-4:C-4:N-3:	N-3:H-1:H-1:H-1:	P-4:C-4:N-3:	N(PC[6a]2Cr)(CH3)(NCP)	C(NNP)(H)3	N(PC[6a]2Cr)(CH3)(NCP)	N(PC[6a]2Cr)(CH3)(NCP)	C(NNP)(H)3	N(PC[6a]2Cr)(CH3)(NCP)	111.8710	1.943	2	111.8710	3.776	2	113.6425	5.483	4	113.6425	5.483	4	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	4:3:1:1:	3:3:1:	C-4:C-4:N-3:	C-4:N-3:H-1:H-1:	C-3:N-3:H-1:	N(CCCH)(CCHH)(NCH)	C(CCCH)(NCN)(H)2	N(COO)(NCC)(H)	N(CCCH)(CCHH)(NCH)	C(CCCH)(NCN)(H)2	N(COO)(NCC)(H)	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	111.6765	5.911	59	111.6765	5.911	59
956	490	956	0:SP3_SP3_SP3	N	C	N	4:4:3:	4:3:3:1:	3:3:1:	C-4:C-4:N-3:	C-4:C-3:N-3:H-1:	C-3:N-3:H-1:	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	N(COO)(NCC)(H)	110.1560	0.000	1	110.1560	0.000	1	110.1560	0.000	1	110.1560	0.000	1	111.6765	5.911	59	111.6765	5.911	59