952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5]-3:S-4:	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[5,5]C[5])(SCOO)	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[5,5]C[5])(SCOO)	99.7891	0.000	1	99.7891	0.000	1	100.6791	1.177	6	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5]-3:S-4:	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[5,6]C[5])(SCOO)	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[5,6]C[5])(SCOO)	101.6810	0.000	1	101.6810	0.000	1	100.6791	1.177	6	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5]-3:S-4:	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[5]2)(SCOO)	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[5]2)(SCOO)	100.6511	1.167	4	100.6511	1.363	4	100.6791	1.177	6	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5a]-3:S-4:	S(OC[5a])(CF3)(O)2	C(SO3)(F)3	O(C[5a]C[5a]N[5a])(SCOO)	S(OC[5a])(CF3)(O)2	C(SO3)(F)3	O(C[5a]C[5a]N[5a])(SCOO)	99.5315	0.000	1	99.5315	0.000	1	99.5315	0.000	1	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-3:S-4:	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(C[6]C[5,6,6]C[6])(SCOO)	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(C[6]C[5,6,6]C[6])(SCOO)	95.4091	0.000	1	95.4091	0.000	1	97.2942	7.107	2	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-3:S-4:	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(C[6]C[6]2)(SCOO)	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(C[6]C[6]2)(SCOO)	99.1792	0.000	1	99.1792	0.000	1	97.2942	7.107	2	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[5a,6a]C[6a])(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[5a,6a]C[6a])(SCOO)	94.8029	0.000	1	94.8029	0.000	1	99.1639	4.366	71	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6,6a]C[6a])(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6,6a]C[6a])(SCOO)	98.2100	1.898	5	98.2100	3.602	5	99.1639	4.366	71	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a,6a]C[6a])(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a,6a]C[6a])(SCOO)	99.6027	1.524	21	99.6027	2.322	21	99.1639	4.366	71	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a,6a]N[6a])(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a,6a]N[6a])(SCOO)	93.5166	0.096	2	93.5166	0.009	2	99.1639	4.366	71	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a]2)(SCOO)	99.4632	1.958	40	99.4632	3.833	40	99.1639	4.366	71	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a]N[6a])(SCOO)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	O(C[6a]C[6a]N[6a])(SCOO)	98.7845	0.000	2	98.7845	0.000	2	99.1639	4.366	71	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[5,5]C[5])(SCOO)	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[5,5]C[5])(SCOO)	100.5991	2.787	4	100.5991	7.767	4	100.5991	7.767	4	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-3:S-4:	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6]2)(SCOO)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6]2)(SCOO)	102.9120	0.000	1	102.9120	0.000	1	102.9120	0.000	1	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(C[6a]C[5a,6a]C[6a])(SCOO)	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(C[6a]C[5a,6a]C[6a])(SCOO)	97.6724	0.000	1	97.6724	0.000	1	102.6587	3.268	20	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(C[6a]C[5a,6a]N[6a])(SCOO)	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(C[6a]C[5a,6a]N[6a])(SCOO)	103.6110	0.000	1	103.6110	0.000	1	102.6587	3.268	20	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	O(C[6a]C[6a]2)(SCOO)	102.8828	1.443	18	102.8828	2.083	18	102.6587	3.268	20	99.9744	5.985	105	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	3:4:	O-2:C-4:O-1:O-1:	C-4:S-4:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CCFF)(O)2	C(CCFF)(SO3)(F)2	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CCFF)(O)2	C(CCFF)(SO3)(F)2	O(C[6a]C[6a]2)(SCOO)	100.6840	0.000	1	100.6840	0.000	1	100.6840	0.000	1	99.7774	4.741	3	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:1:1:	4:4:1:1:	3:4:	O-2:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:S-4:	S(OC[6a])(CCHH)(O)2	C(CC[6a]HH)(SO3)(H)2	O(C[6a]C[6a]2)(SCOO)	S(OC[6a])(CCHH)(O)2	C(CC[6a]HH)(SO3)(H)2	O(C[6a]C[6a]2)(SCOO)	99.3241	2.872	2	99.3241	8.249	2	99.3241	8.249	2	99.7774	4.741	3	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:2:1:	4:1:1:1:	3:4:	O-2:C-4:N-2:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	O(C[6a]C[6a]2)(SCNO)	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	O(C[6a]C[6a]2)(SCNO)	99.3521	0.000	1	99.3521	0.000	1	99.3521	0.000	1	99.3521	0.000	1	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:4:4:	4:1:1:1:	3:4:	O-2:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	C[6]-3:S-4:	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	O(C[6]C[6]2)(SC3)	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	O(C[6]C[6]2)(SC3)	109.6840	2.266	2	109.6840	5.133	2	109.6840	5.133	2	109.6840	5.133	2	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	2:4:4:4:	4:4:4:4:	3:4:	O-2:C-4:C-4:C-4:	S-4:C-4:C-4:C-4:	C[6]-3:S-4:	S(OC[6])(CC3)(CH3)2	C(SCCO)(CH3)3	O(C[6]C[6]2)(SC3)	S(OC[6])(CC3)(CH3)2	C(SCCO)(CH3)3	O(C[6]C[6]2)(SC3)	103.0800	0.000	1	103.0800	0.000	1	103.0800	0.000	1	103.0800	0.000	1	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	3:4:1:1:	3:4:	C-4:O-2:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:S-4:	S(CC[6a]HH)(OC[6a])(O)2	C(C[6a]C[6a]2)(SO3)(H)2	O(C[6a]C[6a]2)(SCOO)	S(CC[6a]HH)(OC[6a])(O)2	C(C[6a]C[6a]2)(SO3)(H)2	O(C[6a]C[6a]2)(SCOO)	99.4878	2.940	3	99.4878	8.643	3	99.4878	8.643	3	99.4878	8.643	3	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	3:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-3:S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[5]C)(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[5]C)(SCOO)	99.9754	0.000	1	99.9754	0.000	1	99.9366	0.434	7	100.3410	1.681	8	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	3:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-3:S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[6]H)(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[6]H)(SCOO)	100.7680	0.000	1	100.7680	0.000	1	99.9366	0.434	7	100.3410	1.681	8	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	3:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-3:S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[6a]C)(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[6a]C)(SCOO)	99.5814	0.607	4	99.5814	0.368	4	99.9366	0.434	7	100.3410	1.681	8	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	3:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-3:S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[6a]C[5])(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[6a]C[5])(SCOO)	100.4870	0.000	1	100.4870	0.000	1	99.9366	0.434	7	100.3410	1.681	8	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	3:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6a]C)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6a]C)(SCOO)	103.1720	0.000	1	103.1720	0.000	1	103.1720	0.000	1	100.3410	1.681	8	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:2:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:N-2:	S(CH3)(ON)(O)2	C(SO3)(H)3	O(SCOO)(NC)	S(CH3)(ON)(O)2	C(SO3)(H)3	O(SCOO)(NC)	102.2520	0.000	1	102.2520	0.000	1	102.2520	0.000	1	102.2520	0.000	1	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:3:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:C-3:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CCC)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CCC)	99.7252	1.047	5	99.7252	1.097	5	98.3263	9.569	9	98.3263	9.569	9	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:3:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:C-3:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CCH)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CCH)	99.4646	0.000	1	99.4646	0.000	1	98.3263	9.569	9	98.3263	9.569	9	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:3:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:C-3:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CClO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CClO)	97.0175	5.219	2	97.0175	27.239	2	98.3263	9.569	9	98.3263	9.569	9	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:3:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:C-3:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CFO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(SCOO)(CFO)	92.8113	0.000	1	92.8113	0.000	1	98.3263	9.569	9	98.3263	9.569	9	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	3:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6a]-3:S-4:	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6a]C[6a,6a]C[6a])(SCOO)	99.7992	4.904	4	99.7992	24.049	4	99.6502	8.695	17	99.6502	8.695	17	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP2_SP3	S	C	O	4:2:1:1:	4:4:1:1:	3:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6a]-3:S-4:	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6a]C[6a]2)(SCOO)	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6a]C[6a]2)(SCOO)	99.6043	2.360	13	99.6043	5.572	13	99.6502	8.695	17	99.6502	8.695	17	100.0059	7.474	150	100.0059	7.474	150
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	2:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Nb[10x3]-2:S-4:	S(ONb[10x3])(CF3)(O)2	C(SO3)(F)3	O(Nb[10x3]C[3,3,5]10N)(SCOO)	S(ONb[10x3])(CF3)(O)2	C(SO3)(F)3	O(Nb[10x3]C[3,3,5]10N)(SCOO)	100.0100	0.000	1	100.0100	0.000	1	100.0100	0.000	1	100.0100	0.000	1	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	As[4]-3:S-4:	S(OAs[4])(CF3)(O)2	C(SO3)(F)3	O(As[4]N[4]2)(SCOO)	S(OAs[4])(CF3)(O)2	C(SO3)(F)3	O(As[4]N[4]2)(SCOO)	100.1062	0.210	2	100.1062	0.044	2	100.1062	0.044	2	100.4037	3.471	5	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	P[4]-3:S-4:	S(OP[4])(CF3)(O)2	C(SO3)(F)3	O(P[4]N[4]2)(SCOO)	S(OP[4])(CF3)(O)2	C(SO3)(F)3	O(P[4]N[4]2)(SCOO)	99.1056	0.328	2	99.1056	0.107	2	99.1056	0.107	2	100.4037	3.471	5	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	3:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	N[5]-3:S-4:	S(ON[5])(CH3)(O)2	C(SO3)(H)3	O(N[5]C[5]2)(SCOO)	S(ON[5])(CH3)(O)2	C(SO3)(H)3	O(N[5]C[5]2)(SCOO)	103.5950	0.000	1	103.5950	0.000	1	103.5950	0.000	1	100.4037	3.471	5	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[4]-4:S-4:	S(OB[4])(CF3)(O)2	C(SO3)(F)3	O(B[4]P[4]2C)(SCOO)	S(OB[4])(CF3)(O)2	C(SO3)(F)3	O(B[4]P[4]2C)(SCOO)	96.7977	0.000	1	96.7977	0.000	1	96.7977	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[5,5]-4:S-4:	S(OB[5,5])(CF3)(O)2	C(SO3)(F)3	O(B[5,5]B[5,5]N[5,6]2)(SCOO)	S(OB[5,5])(CF3)(O)2	C(SO3)(F)3	O(B[5,5]B[5,5]N[5,6]2)(SCOO)	100.9150	0.659	2	100.9150	0.434	2	100.9150	0.434	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[5]-4:S-4:	S(OB[5])(CF3)(O)2	C(SO3)(F)3	O(B[5]C[5,6a]C[6a]C[5])(SCOO)	S(OB[5])(CF3)(O)2	C(SO3)(F)3	O(B[5]C[5,6a]C[6a]C[5])(SCOO)	98.0734	0.000	1	98.0734	0.000	1	98.0734	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[6,6]-4:S-4:	S(OB[6,6])(CF3)(O)2	C(SO3)(F)3	O(B[6,6]O[5,6,6]N[6,6]2)(SCOO)	S(OB[6,6])(CF3)(O)2	C(SO3)(F)3	O(B[6,6]O[5,6,6]N[6,6]2)(SCOO)	96.2376	0.000	1	96.2376	0.000	1	96.2376	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[6]-4:S-4:	S(OB[6])(CF3)(O)2	C(SO3)(F)3	O(B[6]N[5a,6]2F)(SCOO)	S(OB[6])(CF3)(O)2	C(SO3)(F)3	O(B[6]N[5a,6]2F)(SCOO)	98.9800	0.000	1	98.9800	0.000	1	98.9800	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5]-4:S-4:	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[3x5]C[5]H)(SCOO)	S(OC[5])(CF3)(O)2	C(SO3)(F)3	O(C[5]C[3x5]C[5]H)(SCOO)	99.5594	0.000	1	99.5594	0.000	1	99.5594	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-4:S-4:	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CF3)(O)2	C(SO3)(F)3	O(C[6]C[6]2H)(SCOO)	99.2126	2.858	4	99.2126	8.167	4	99.2126	8.167	4	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Ga[6]-4:S-4:	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	O(Ga[6]N[6]2Rh)(SCOO)	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	O(Ga[6]N[6]2Rh)(SCOO)	99.5679	0.000	1	99.5679	0.000	1	99.3653	0.082	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Ga[6]-4:S-4:	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	O(Ga[6]P[5,5]N[6]2)(SCOO)	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	O(Ga[6]P[5,5]N[6]2)(SCOO)	99.1626	0.000	1	99.1626	0.000	1	99.3653	0.082	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Si[5]-4:S-4:	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(Si[5]C[5,6a]2Ru)(SCOO)	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(Si[5]C[5,6a]2Ru)(SCOO)	99.3328	0.000	1	99.3328	0.000	1	99.3328	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Si[6]-4:S-4:	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	O(Si[6]N[6]2Ni)(SCOO)	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	O(Si[6]N[6]2Ni)(SCOO)	98.3674	0.000	1	98.3674	0.000	1	98.2923	0.011	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Si[6]-4:S-4:	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	O(Si[6]N[6]2Si)(SCOO)	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	O(Si[6]N[6]2Si)(SCOO)	98.2173	0.000	1	98.2173	0.000	1	98.2923	0.011	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	B[3x6]-4:S-4:	S(OB[3x6])(CH3)(O)2	C(SO3)(H)3	O(B[3x6]N[5a,6,6]3)(SCOO)	S(OB[3x6])(CH3)(O)2	C(SO3)(H)3	O(B[3x6]N[5a,6,6]3)(SCOO)	102.5953	1.487	4	102.5953	2.211	4	102.5953	2.211	4	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[4,6]-4:S-4:	S(OC[4,6])(CH3)(O)2	C(SO3)(H)3	O(C[4,6]C[4,5]C[4,6]C[6])(SCOO)	S(OC[4,6])(CH3)(O)2	C(SO3)(H)3	O(C[4,6]C[4,5]C[4,6]C[6])(SCOO)	99.2038	0.000	1	99.2038	0.000	1	99.2038	0.000	1	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,5,6]-4:S-4:	S(OC[5,5,6])(CH3)(O)2	C(SO3)(H)3	O(C[5,5,6]C[5,5,6]C[5,6]2)(SCOO)	S(OC[5,5,6])(CH3)(O)2	C(SO3)(H)3	O(C[5,5,6]C[5,5,6]C[5,6]2)(SCOO)	100.9421	4.950	2	100.9421	24.498	2	100.9421	24.498	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:S-4:	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	O(C[5,6]C[5,5,6]2H)(SCOO)	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	O(C[5,6]C[5,5,6]2H)(SCOO)	103.6030	0.000	1	103.6030	0.000	1	103.7300	0.032	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5,6]-4:S-4:	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	O(C[5,6]C[5,6,6]C[5,6]H)(SCOO)	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	O(C[5,6]C[5,6,6]C[5,6]H)(SCOO)	103.8570	0.000	1	103.8570	0.000	1	103.7300	0.032	2	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:S-4:	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[3,5]C[5]H)(SCOO)	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[3,5]C[5]H)(SCOO)	105.2190	0.000	1	105.2190	0.000	1	102.4877	6.365	12	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:S-4:	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[5,5]C[5]H)(SCOO)	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[5,5]C[5]H)(SCOO)	104.1450	0.634	3	104.1450	0.402	3	102.4877	6.365	12	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:S-4:	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[5]2H)(SCOO)	S(OC[5])(CH3)(O)2	C(SO3)(H)3	O(C[5]C[5]2H)(SCOO)	101.5248	2.566	8	101.5248	6.584	8	102.4877	6.365	12	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6,6]-4:S-4:	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	O(C[6,6]C[3x6]2H)(SCOO)	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	O(C[6,6]C[3x6]2H)(SCOO)	103.8185	0.332	2	103.8185	0.110	2	103.9423	0.101	3	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6,6]-4:S-4:	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	O(C[6,6]C[4x6]C[6,6]H)(SCOO)	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	O(C[6,6]C[4x6]C[6,6]H)(SCOO)	104.1900	0.000	1	104.1900	0.000	1	103.9423	0.101	3	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[4,6]C[6]H)(SCOO)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[4,6]C[6]H)(SCOO)	99.8536	0.000	1	99.8536	0.000	1	102.9017	2.864	28	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6,6]2H)(SCOO)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6,6]2H)(SCOO)	102.6280	0.000	1	102.6280	0.000	1	102.9017	2.864	28	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6,6]C[6]H)(SCOO)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6,6]C[6]H)(SCOO)	103.0938	1.198	8	103.0938	1.435	8	102.9017	2.864	28	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	4:4:	O-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	O(C[6]C[6]2H)(SCOO)	103.0009	1.838	18	103.0009	3.379	18	102.9017	2.864	28	101.8358	6.403	68	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	5:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Si[5]-5:S-4:	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(Si[5]C[5]O[5]CC)(SCOO)	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(Si[5]C[5]O[5]CC)(SCOO)	101.1365	0.134	2	101.1365	0.018	2	100.9863	0.077	3	100.9863	0.077	3	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	5:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Si[5]-5:S-4:	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(Si[5]N[5,6]2CC)(SCOO)	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	O(Si[5]N[5,6]2CC)(SCOO)	100.6860	0.000	1	100.6860	0.000	1	100.9863	0.077	3	100.9863	0.077	3	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	6:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[4x3,5,5,7x6]-6:S-4:	S(OB[4x3,5,5,7x6])(CF3)(O)2	C(SO3)(F)3	O(B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3,3,5,4x6]H[3])(SCOO)	S(OB[4x3,5,5,7x6])(CF3)(O)2	C(SO3)(F)3	O(B[4x3,5,5,7x6]B[4x3,5,5,7x6]B[5x3,3x5,6,6]B[5x3,5,5,4x6]B[3,3,5,4x6]H[3])(SCOO)	100.4750	0.000	1	100.4750	0.000	1	100.4750	0.000	1	99.1732	3.994	6	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	6:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[5x3,4,9x5,6,6]-6:S-4:	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	C(SO3)(F)3	O(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(SCOO)	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	C(SO3)(F)3	O(B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(SCOO)	97.0842	0.000	2	97.0842	0.000	2	97.0842	0.000	2	99.1732	3.994	6	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	6:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[5x3,5x5,20x6]-6:S-4:	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SCOO)	99.7662	0.000	1	99.7662	0.000	1	99.1330	0.802	2	99.1732	3.994	6	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	6:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[5x3,5x5,20x6]-6:S-4:	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	98.4999	0.000	1	98.4999	0.000	1	99.1330	0.802	2	99.1732	3.994	6	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:1:1:1:	6:4:	O-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Nb[5,5]-6:S-4:	S(ONb[5,5])(CF3)(O)2	C(SO3)(F)3	O(Nb[5,5]N[5,5]P[5]2CO)(SCOO)	S(ONb[5,5])(CF3)(O)2	C(SO3)(F)3	O(Nb[5,5]N[5,5]P[5]2CO)(SCOO)	102.1300	0.000	1	102.1300	0.000	1	102.1300	0.000	1	99.1732	3.994	6	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:1:1:	4:4:4:4:	4:4:	O-2:C-4:O-1:O-1:	C-4:C-4:C-4:S-4:	C[6]-4:S-4:	S(OC[6])(CC3)(O)2	C(CH3)3(SO3)	O(C[6]C[6]2H)(SCOO)	S(OC[6])(CC3)(O)2	C(CH3)3(SO3)	O(C[6]C[6]2H)(SCOO)	104.6090	0.000	1	104.6090	0.000	1	104.6090	0.000	1	104.6090	0.000	1	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:2:1:	4:1:1:1:	6:4:	O-2:C-4:O-2:O-1:	S-4:F-1:F-1:F-1:	B[5x3,5x5,20x6]-6:S-4:	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	C(SO3)(F)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	C(SO3)(F)3	O(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(SCOO)	99.0386	0.000	1	99.0386	0.000	1	99.0386	0.000	1	99.0386	0.000	1	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:4:4:	4:1:1:1:	4:4:	O-2:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	O(C[6]C[6]2H)(SC3)	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	O(C[6]C[6]2H)(SC3)	110.4130	0.436	4	110.4130	0.190	4	110.4130	0.190	4	110.4130	0.190	4	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	2:4:4:4:	4:4:4:4:	4:4:	O-2:C-4:C-4:C-4:	S-4:C-4:C-4:C-4:	C[6]-4:S-4:	S(OC[6])(CC3)(CH3)2	C(SCCO)(CH3)3	O(C[6]C[6]2H)(SC3)	S(OC[6])(CC3)(CH3)2	C(SCCO)(CH3)3	O(C[6]C[6]2H)(SC3)	103.7745	0.124	2	103.7745	0.015	2	103.7745	0.015	2	103.7745	0.015	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	3:3:4:2:	4:4:4:4:	4:4:	C[6a]-3:C[6a]-3:C-4:O-2:	S-4:C-4:C-4:C-4:	S-4:C-4:	S(C[6a]C[6a]2)2(CC3)(OC)	C(SC[6a]2O)(CH3)3	O(SC[6a]2C)(CC[5]HH)	S(C[6a]C[6a]2)2(CC3)(OC)	C(SC[6a]2O)(CH3)3	O(SC[6a]2C)(CC[5]HH)	104.2110	0.000	1	104.2110	0.000	1	104.2110	0.000	1	104.2110	0.000	1	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	3:4:3:2:	3:4:1:1:	4:1:	C[6a]-3:C-4:N-3:O-2:	C[6a]-3:S-4:H-1:H-1:	S-4:H-1:	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	O(SC[6a]CN)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	O(SC[6a]CN)(H)	110.8130	0.000	2	110.8130	0.000	2	110.8130	0.000	2	110.8130	0.000	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	3:4:4:1:	4:4:	C-4:O-2:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	C-4:S-4:	S(CC[6a]CH)(OC)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	O(CCHH)(SCOO)	S(CC[6a]CH)(OC)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	O(CCHH)(SCOO)	104.1300	0.076	2	104.1300	0.006	2	104.1300	0.006	2	104.1300	0.006	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:1:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:H-1:	S(CF3)(OH)(O)2	C(SO3)(F)3	O(SCOO)(H)	S(CF3)(OH)(O)2	C(SO3)(F)3	O(SCOO)(H)	100.6961	2.153	7	100.6961	4.637	7	100.6961	4.637	7	101.1301	5.481	8	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:1:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:	S(CH3)(OH)(O)2	C(SO3)(H)3	O(SCOO)(H)	S(CH3)(OH)(O)2	C(SO3)(H)3	O(SCOO)(H)	104.1680	0.000	1	104.1680	0.000	1	104.1680	0.000	1	101.1301	5.481	8	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:2:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:O-2:	S(CH3)(OO)(O)2	C(SO3)(H)3	O(SCOO)(OS)	S(CH3)(OO)(O)2	C(SO3)(H)3	O(SCOO)(OS)	103.2125	1.118	2	103.2125	1.250	2	103.2125	1.250	2	103.2125	1.250	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]2H)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]2H)(SCOO)	99.3904	0.000	1	99.3904	0.000	1	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]CC)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]CC)(SCOO)	99.9072	0.000	1	99.9072	0.000	1	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]Cl2)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]Cl2)(SCOO)	99.6771	0.000	1	99.6771	0.000	1	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]HH)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[5]HH)(SCOO)	101.9550	0.000	1	101.9550	0.000	1	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[6a]2C)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[6a]2C)(SCOO)	101.5035	0.334	2	101.5035	0.112	2	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[6a]2O)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BC[6a]2O)(SCOO)	102.7860	0.000	1	102.7860	0.000	1	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	B-4:S-4:	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BO[5]CC)(SCOO)	S(CF3)(OB)(O)2	C(SO3)(F)3	O(BO[5]CC)(SCOO)	97.4183	0.000	1	97.4183	0.000	1	100.5176	3.032	8	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[5,5]HH)(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[5,5]HH)(SCOO)	99.6986	0.000	1	99.6986	0.000	1	100.1199	0.159	3	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[5x3,5x5,20x6]HH)(SCOO)	S(CF3)(OC)(O)2	C(SO3)(F)3	O(CC[5x3,5x5,20x6]HH)(SCOO)	100.3305	0.226	2	100.3305	0.051	2	100.1199	0.159	3	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	Ga-4:S-4:	S(CF3)(OGa)(O)2	C(SO3)(F)3	O(GaC[5]HO)(SCOO)	S(CF3)(OGa)(O)2	C(SO3)(F)3	O(GaC[5]HO)(SCOO)	100.2670	0.355	2	100.2670	0.126	2	100.2670	0.126	2	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	P-4:S-4:	S(CF3)(OP)(O)2	C(SO3)(F)3	O(PC[6a]2C)(SCOO)	S(CF3)(OP)(O)2	C(SO3)(F)3	O(PC[6a]2C)(SCOO)	97.3374	0.000	1	97.3374	0.000	1	97.3374	0.000	1	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:Si-4:	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SCOO)(SiC3)	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SCOO)(SiC3)	99.3660	0.000	1	99.3660	0.000	1	99.3660	0.000	1	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	Si-4:S-4:	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiCCN)(SCOO)	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiCCN)(SCOO)	99.5133	1.568	2	99.5133	2.458	2	98.9057	1.063	5	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	Si-4:S-4:	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiC[6a]2Rh)(SCOO)	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiC[6a]2Rh)(SCOO)	97.9153	0.000	1	97.9153	0.000	1	98.9057	1.063	5	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	Si-4:S-4:	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiC[6a]2Ru)(SCOO)	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiC[6a]2Ru)(SCOO)	98.9515	0.000	1	98.9515	0.000	1	98.9057	1.063	5	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:F-1:F-1:F-1:	Si-4:S-4:	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiC[6a]3)(SCOO)	S(CF3)(OSi)(O)2	C(SO3)(F)3	O(SiC[6a]3)(SCOO)	98.6349	0.000	1	98.6349	0.000	1	98.9057	1.063	5	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CCCH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CCCH)(SCOO)	103.8502	0.954	11	103.8502	0.910	11	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CCHH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CCHH)(SCOO)	102.9846	1.458	17	102.9846	2.126	17	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[3x4,3x6]HH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[3x4,3x6]HH)(SCOO)	104.0410	0.000	1	104.0410	0.000	1	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5,5,6]HH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5,5,6]HH)(SCOO)	104.3700	0.000	1	104.3700	0.000	1	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5,5]HH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5,5]HH)(SCOO)	103.9860	0.000	1	103.9860	0.000	1	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5]CH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5]CH)(SCOO)	100.2807	2.457	4	100.2807	6.036	4	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5]HH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[5]HH)(SCOO)	104.1105	0.713	4	104.1105	0.509	4	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6]CH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6]CH)(SCOO)	100.5960	0.000	1	100.5960	0.000	1	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6]HH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6]HH)(SCOO)	102.6930	0.000	1	102.6930	0.000	1	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6a]HH)(SCOO)	S(CH3)(OC)(O)2	C(SO3)(H)3	O(CC[6a]HH)(SCOO)	103.5735	0.090	2	103.5735	0.008	2	103.1044	2.743	43	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:1:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:N-4:	S(CH3)(ON)(O)2	C(SO3)(H)3	O(SCOO)(NH3)	S(CH3)(ON)(O)2	C(SO3)(H)3	O(SCOO)(NH3)	103.1190	0.000	1	103.1190	0.000	1	103.1190	0.000	1	102.0761	4.844	64	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:3:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:C-3:H-1:H-1:	C-4:S-4:	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	O(CCHH)(SCOO)	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	O(CCHH)(SCOO)	104.0440	0.376	2	104.0440	0.142	2	104.0440	0.142	2	104.0440	0.142	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:1:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:H-1:	S(CCHH)(OH)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)(H)	S(CCHH)(OH)(O)2	C(CHHN)(SO3)(H)2	O(SCOO)(H)	105.4030	0.000	1	105.4030	0.000	1	105.3855	0.001	2	105.3855	0.001	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:1:	C-4:O-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:H-1:	S(CCHH)(OH)(O)2	C(CN[6]HH)(SO3)(H)2	O(SCOO)(H)	S(CCHH)(OH)(O)2	C(CN[6]HH)(SO3)(H)2	O(SCOO)(H)	105.3680	0.000	1	105.3680	0.000	1	105.3855	0.001	2	105.3855	0.001	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	B-4:S-4:	S(CC[5,5,6]HH)(OB)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(BHHN)(SCOO)	S(CC[5,5,6]HH)(OB)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(BHHN)(SCOO)	102.7740	0.000	1	102.7740	0.000	1	102.7740	0.000	1	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:S-4:	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(CCHH)(SCOO)	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(CCHH)(SCOO)	104.1735	3.808	2	104.1735	14.499	2	103.3543	9.263	3	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:S-4:	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(CC[3]CH)(SCOO)	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(CC[3]CH)(SCOO)	101.7160	0.000	1	101.7160	0.000	1	103.3543	9.263	3	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6,6]-4:S-4:	S(CC[5,5,6]HH)(OC[6,6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6,6]C[3x6]2H)(SCOO)	S(CC[5,5,6]HH)(OC[6,6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6,6]C[3x6]2H)(SCOO)	102.6784	2.556	6	102.6784	6.536	6	102.6784	6.536	6	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6]-4:S-4:	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6]C[5,6]C[6]H)(SCOO)	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6]C[5,6]C[6]H)(SCOO)	101.9460	2.165	2	101.9460	4.688	2	101.5403	2.424	7	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6]-4:S-4:	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6]C[6]2H)(SCOO)	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	O(C[6]C[6]2H)(SCOO)	101.3780	1.533	5	101.3780	2.349	5	101.5403	2.424	7	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:1:1:	4:4:1:1:	4:4:	C-4:O-2:O-1:O-1:	S-4:S-4:H-1:H-1:	C-4:S-4:	S(CHHS)(OC)(O)2	C(SCOO)(SO3)(H)2	O(CCHH)(SCOO)	S(CHHS)(OC)(O)2	C(SCOO)(SO3)(H)2	O(CCHH)(SCOO)	101.3240	0.000	1	101.3240	0.000	1	101.3240	0.000	1	102.2785	4.421	18	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:4:	C-4:N-2:O-2:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	O(CCHH)(SCNO)	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	O(CCHH)(SCNO)	96.1182	0.000	1	96.1182	0.000	1	96.1182	0.000	1	100.3307	13.612	3	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:O-2:O-1:	S-4:F-1:F-1:F-1:	S-4:Si-4:	S(CF3)(OSi)2(O)	C(SO3)(F)3	O(SCOO)(SiC3)	S(CF3)(OSi)2(O)	C(SO3)(F)3	O(SCOO)(SiC3)	102.4370	0.778	2	102.4370	0.605	2	102.4370	0.605	2	100.3307	13.612	3	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:3:2:2:	3:3:4:1:	4:1:	C-4:C[6a]-3:O-2:O-2:	C[5a]-3:C[6a]-3:S-4:H-1:	S-4:H-1:	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	O(SC[6a]CO)(H)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	O(SC[6a]CO)(H)	108.4320	2.280	2	108.4320	5.197	2	108.4320	5.197	2	108.4320	5.197	2	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:O-2:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CC3)(CH3)2(OC)	C(SCCO)(H)3	O(CC[5,6]HH)(SC3)	S(CC3)(CH3)2(OC)	C(SCCO)(H)3	O(CC[5,6]HH)(SC3)	109.2405	0.317	2	109.2405	0.101	2	109.0674	22.131	5	109.0674	22.131	5	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:O-2:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)3(OC)	C(SCCO)(H)3	O(CC[6a]2C[5])(SC3)	S(CH3)3(OC)	C(SCCO)(H)3	O(CC[6a]2C[5])(SC3)	108.9520	6.645	3	108.9520	44.162	3	109.0674	22.131	5	109.0674	22.131	5	102.4070	9.452	203	102.4070	9.452	203
952	490	893	0:SP3_SP3_SP3	S	C	O	4:4:4:2:	4:4:4:4:	4:4:	C-4:C-4:C-4:O-2:	S-4:C-4:C-4:C-4:	C-4:S-4:	S(CC3)(CH3)2(OC)	C(SCCO)(CH3)3	O(CC[5,6]HH)(SC3)	S(CC3)(CH3)2(OC)	C(SCCO)(CH3)3	O(CC[5,6]HH)(SC3)	105.4060	0.000	1	105.4060	0.000	1	105.4060	0.000	1	105.4060	0.000	1	102.4070	9.452	203	102.4070	9.452	203
952	490	901	0:SP3_SP1_SP3	S	C	N	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:N-1:O-1:	C-4:S-4:F-1:F-1:	S-4:	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	N(SC[6a]CO)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	N(SC[6a]CO)	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1	110.4550	0.000	1
952	490	909	0:SP3_SP3_SP3	S	C	S	2:4:1:1:	4:1:1:1:	4:4:	S-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:	S(SC[6])(CH3)(O)2	C(SOOS)(H)3	S(C[6]C[6]O[6]H)(SCOO)	S(SC[6])(CH3)(O)2	C(SOOS)(H)3	S(C[6]C[6]O[6]H)(SCOO)	105.4820	0.000	1	105.4820	0.000	1	105.4820	0.000	1	105.4820	0.000	1	105.3480	0.541	3	105.3480	0.541	3
952	490	909	0:SP3_SP3_SP3	S	C	S	4:2:1:1:	4:1:1:1:	2:4:	C-4:S-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-2:S-4:	S(CH3)(SS)(O)2	C(SOOS)(H)3	S(SC[6])(SCOO)	S(CH3)(SS)(O)2	C(SOOS)(H)3	S(SC[6])(SCOO)	104.5550	0.000	1	104.5550	0.000	1	104.5550	0.000	1	104.5550	0.000	1	105.3480	0.541	3	105.3480	0.541	3
952	490	909	0:SP3_SP3_SP3	S	C	S	4:2:1:1:	4:4:1:1:	4:4:	C-4:S-2:O-1:O-1:	C-4:S-4:H-1:H-1:	C-4:S-4:	S(CCHH)(SC)(O)2	C(CHHN)(SOOS)(H)2	S(CCHH)(SCOO)	S(CCHH)(SC)(O)2	C(CHHN)(SOOS)(H)2	S(CCHH)(SCOO)	106.0070	0.000	1	106.0070	0.000	1	106.0070	0.000	1	106.0070	0.000	1	105.3480	0.541	3	105.3480	0.541	3
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	2:4:4:	C-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	Br-2:S-4:S-4:	S(CBrS)(CF3)(O)2	C(SCOO)(F)3	C(BrC[6])(SCOO)2	S(CBrS)(CF3)(O)2	C(SCOO)(F)3	C(BrC[6])(SCOO)2	105.0185	0.187	2	105.0185	0.035	2	105.0185	0.035	2	105.0185	0.035	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:H-1:	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	C(C[5]C[5,5a]C[5,6a])(SCOO)(H)	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	C(C[5]C[5,5a]C[5,6a])(SCOO)(H)	105.7750	0.000	1	105.7750	0.000	1	103.7005	6.190	4	103.7005	6.190	4	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	3:4:1:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:H-1:	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	C(C[5]C[5,6a]2)(SCOO)(H)	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	C(C[5]C[5,6a]2)(SCOO)(H)	103.0090	2.533	3	103.0090	6.415	3	103.7005	6.190	4	103.7005	6.190	4	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:C-3:	S(CC[5]C)(CH3)(O)2	C(SCOO)(H)3	C(C[5]C[5,6]S[5])(SCOO)(CCH)	S(CC[5]C)(CH3)(O)2	C(SCOO)(H)3	C(C[5]C[5,6]S[5])(SCOO)(CCH)	103.5623	0.621	4	103.5623	0.385	4	103.5623	0.385	4	103.7650	1.146	9	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-3:	S(CC[6a]C)(CH3)(O)2	C(SCOO)(H)3	C(C[6a]C[6a]2)(SCOO)(CCH)	S(CC[6a]C)(CH3)(O)2	C(SCOO)(H)3	C(C[6a]C[6a]2)(SCOO)(CCH)	103.9272	1.389	5	103.9272	1.929	5	103.9272	1.929	5	103.7650	1.146	9	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	3:4:4:	C-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:S-4:	S(CC[6a]S)(CF3)(O)2	C(SCOO)(F)3	C(C[6a]C[6a]2)(SCOO)2	S(CC[6a]S)(CF3)(O)2	C(SCOO)(F)3	C(C[6a]C[6a]2)(SCOO)2	106.8880	0.588	2	106.8880	0.346	2	106.8880	0.346	2	106.8880	0.346	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:1:1:1:	4:3:4:	C-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	P[5]-4:C-3:S-4:	S(CP[5]C)(CF3)(O)2	C(SCOO)(F)3	C(P[5]C[5,6a]C[6a]O[5])(CC[6a]N)(SCOO)	S(CP[5]C)(CF3)(O)2	C(SCOO)(F)3	C(P[5]C[5,6a]C[6a]O[5])(CC[6a]N)(SCOO)	105.4985	0.302	2	105.4985	0.091	2	105.4985	0.091	2	105.4985	0.091	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:4:1:1:	3:3:4:	C-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:C-3:S-4:	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	C(C[6a]C[6a]2)(CC[6a]N)(SCOO)	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	C(C[6a]C[6a]2)(CC[6a]N)(SCOO)	106.3250	0.000	1	106.3250	0.000	1	106.3250	0.000	1	106.3250	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:4:1:1:	3:4:2:	C-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:S-4:C-2:	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	C(C[6a]C[6a]2)(SCOO)(CC)	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	C(C[6a]C[6a]2)(SCOO)(CC)	103.8115	4.082	2	103.8115	16.664	2	103.8115	16.664	2	103.8115	16.664	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:O-1:O-1:	C-4:S-4:F-1:F-1:	C[5]-3:S-4:C-3:	S(CC[5]C)(CCFF)(O)2	C(CCFF)(SCOO)(F)2	C(C[5]N[5]O[5])(SCOO)(CCO)	S(CC[5]C)(CCFF)(O)2	C(CCFF)(SCOO)(F)2	C(C[5]N[5]O[5])(SCOO)(CCO)	105.0310	0.000	1	105.0310	0.000	1	105.0310	0.000	1	106.1540	2.522	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:1:1:	4:4:1:1:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:C-4:H-1:H-1:	C[6a]-3:S-4:C-3:	S(CC[6a]C)(CCHH)(O)2	C(SCOO)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(SCOO)(CCH)	S(CC[6a]C)(CCHH)(O)2	C(SCOO)(CH3)(H)2	C(C[6a]C[6a,6a]C[6a])(SCOO)(CCH)	107.2770	0.000	1	107.2770	0.000	1	107.2770	0.000	1	106.1540	2.522	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-2:	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	C(C[6a]C[6a]2)(SCCO)(CN)	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	C(C[6a]C[6a]2)(SCCO)(CN)	107.7272	2.681	6	107.7272	7.189	6	107.9294	7.143	8	107.9294	7.143	8	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:1:	4:1:1:1:	3:4:2:	C-3:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-2:	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	C(C[6a]C[6a]N[6a])(SCCO)(CN)	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	C(C[6a]C[6a]N[6a])(SCCO)(CN)	108.5360	3.616	2	108.5360	13.076	2	107.9294	7.143	8	107.9294	7.143	8	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:3:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:I-1:	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	C(C[5]C[5,6]C[5])(SC3)(I)	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	C(C[5]C[5,6]C[5])(SC3)(I)	111.3220	0.747	2	111.3220	0.558	2	111.3220	0.558	2	111.3220	0.558	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:3:	4:1:1:1:	4:1:1:	C-3:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	C(SC3)(H)2	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	C(SC3)(H)2	108.4200	5.689	2	108.4200	32.369	2	108.4200	32.369	2	108.4200	32.369	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:3:	4:1:1:1:	4:3:1:	C[5]-3:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	S-4:C-3:H-1:	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	C(SC[5]CC)(CHH)(H)	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	C(SC[5]CC)(CHH)(H)	109.7530	0.447	2	109.7530	0.200	2	109.7530	0.200	2	109.7530	0.200	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	3:4:4:4:	4:1:1:1:	3:4:1:	C-3:C-4:C-4:C-4:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:I-1:	S(CC[5]I)(CH3)3	C(SC3)(H)3	C(C[5]C[5,6]C[5])(SC3)(I)	S(CC[5]I)(CH3)3	C(SC3)(H)3	C(C[5]C[5,6]C[5])(SC3)(I)	110.8387	1.739	3	110.8387	3.024	3	110.8387	3.024	3	110.8387	3.024	3	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C-3:S-4:H-1:	S(CC[5a]HH)(CCH)(O)2	C(C[5a]N[5a]O[5a])(SCOO)(H)2	C(CC[6a]H)(SCOO)(H)	S(CC[5a]HH)(CCH)(O)2	C(C[5a]N[5a]O[5a])(SCOO)(H)2	C(CC[6a]H)(SCOO)(H)	103.6390	0.000	1	103.6390	0.000	1	103.6390	0.000	1	103.8665	0.104	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:C-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C-3:S-4:H-1:	S(CC[6a]HH)(CCH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(CC[6a]H)(SCOO)(H)	S(CC[6a]HH)(CCH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	C(CC[6a]H)(SCOO)(H)	104.0940	0.000	1	104.0940	0.000	1	104.0940	0.000	1	103.8665	0.104	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	3:4:1:1:	4:3:3:	C-4:C-3:O-1:O-1:	C-3:S-4:H-1:H-1:	S-4:C-3:C-3:	S(CCHH)(CCC)(O)2	C(CC[6a]N)(SCOO)(H)2	C(SCOO)(CCN)(COO)	S(CCHH)(CCC)(O)2	C(CC[6a]N)(SCOO)(H)2	C(SCOO)(CCN)(COO)	105.1270	0.000	1	105.1270	0.000	1	105.1270	0.000	1	105.1270	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	3:3:4:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:C-3:S-4:	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(CC[6a]H)(CC[6a]O)(SCOO)	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(CC[6a]H)(CC[6a]O)(SCOO)	105.6630	0.000	1	105.6630	0.000	1	105.6630	0.000	1	105.6630	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	3:4:4:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:C-4:	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(CC[5a]H)(SCOO)(CH3)	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(CC[5a]H)(SCOO)(CH3)	104.0785	0.125	2	104.0785	0.016	2	104.0785	0.016	2	104.0785	0.016	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:H-1:	S(CH3)(CCH)(O)2	C(SCOO)(H)3	C(SCOO)(CCN)(H)	S(CH3)(CCH)(O)2	C(SCOO)(H)3	C(SCOO)(CCN)(H)	108.4040	0.000	1	108.4040	0.000	1	108.4040	0.000	1	108.4040	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:3:2:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:C-2:	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(SCOO)(CHN)(CN)	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(SCOO)(CHN)(CN)	106.0990	0.000	1	106.0990	0.000	1	106.0990	0.000	1	106.0990	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:3:4:	C-4:C-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:C-3:S-4:	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(CC[6a]HO)(CC[6a]I)(SCOO)	S(CH3)(CCC)(O)2	C(SCOO)(H)3	C(CC[6a]HO)(CC[6a]I)(SCOO)	108.7450	0.000	1	108.7450	0.000	1	108.7450	0.000	1	108.7450	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:C-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:H-1:	S(CF3)(CHS)(O)2	C(SCOO)(F)3	C(SCOO)2(H)	S(CF3)(CHS)(O)2	C(SCOO)(F)3	C(SCOO)2(H)	107.1715	0.282	2	107.1715	0.080	2	107.1715	0.080	2	107.1715	0.080	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:C-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:S-4:	S(CF3)(CCS)(O)2	C(SCOO)(F)3	C(CC[5]HH)(SCOO)2	S(CF3)(CCS)(O)2	C(SCOO)(F)3	C(CC[5]HH)(SCOO)2	107.8992	0.689	14	107.8992	0.474	14	107.3828	0.648	54	107.3828	0.648	54	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:C-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:S-4:	S(CF3)(CCS)(O)2	C(SCOO)(F)3	C(CN[5]HH)(SCOO)2	S(CF3)(CCS)(O)2	C(SCOO)(F)3	C(CN[5]HH)(SCOO)2	106.9221	0.895	10	106.9221	0.802	10	107.3828	0.648	54	107.3828	0.648	54	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:C-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:S-4:	S(CF3)(CCS)(O)2	C(SCOO)(F)3	C(CN[6]HH)(SCOO)2	S(CF3)(CCS)(O)2	C(SCOO)(F)3	C(CN[6]HH)(SCOO)2	107.2953	0.716	30	107.2953	0.512	30	107.3828	0.648	54	107.3828	0.648	54	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-1:O-1:	S-4:P-4:H-1:H-1:	C-3:S-4:H-1:	S(CHHP)(CCH)(O)2	C(SCOO)(PO3)(H)2	C(CC[6a]H)(SCOO)(H)	S(CHHP)(CCH)(O)2	C(SCOO)(PO3)(H)2	C(CC[6a]H)(SCOO)(H)	102.1460	0.851	2	102.1460	0.725	2	102.1460	0.725	2	104.5428	5.373	5	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:C-3:O-1:O-1:	S-4:S-4:H-1:H-1:	C-3:S-4:H-1:	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	C(CC[6a]H)(SCOO)(H)	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	C(CC[6a]H)(SCOO)(H)	106.1407	0.900	3	106.1407	0.809	3	106.1407	0.809	3	104.5428	5.373	5	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:4:1:1:	4:3:1:	C-4:C-3:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:C-3:H-1:	S(CCHH)(CCH)(O)2	C(CCHO)(SCOO)(H)2	C(SCOO)(CCH)(H)	S(CCHH)(CCH)(O)2	C(CCHO)(SCOO)(H)2	C(SCOO)(CCH)(H)	106.3580	0.000	1	106.3580	0.000	1	106.3580	0.000	1	106.3580	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:C-3:O-1:O-1:	C-4:S-4:F-1:F-1:	S-4:S-4:Br-1:	S(CCFF)(CBrS)(O)2	C(CCFF)(SCOO)(F)2	C(SCOO)2(Br)	S(CCFF)(CBrS)(O)2	C(CCFF)(SCOO)(F)2	C(SCOO)2(Br)	105.5445	0.183	2	105.5445	0.034	2	105.5445	0.034	2	105.5445	0.034	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:3:2:1:	4:1:1:1:	4:2:1:	C-4:C-3:O-2:O-1:	S-4:H-1:H-1:H-1:	S-4:C-2:H-1:	S(CH3)(CCH)(OLi)(O)	C(SCOO)(H)3	C(SCOO)(CN)(H)	S(CH3)(CCH)(OLi)(O)	C(SCOO)(H)3	C(SCOO)(CN)(H)	110.3290	0.000	1	110.3290	0.000	1	110.3290	0.000	1	110.3290	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:4:3:1:	4:1:1:1:	4:3:3:	C-4:C-4:C-3:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:C-3:	S(CH3)2(CCC)(O)	C(SCCO)(H)3	C(SCCO)(CNO)(COO)	S(CH3)2(CCC)(O)	C(SCCO)(H)3	C(SCCO)(CNO)(COO)	109.5457	1.388	4	109.5457	1.927	4	109.5457	1.927	4	109.5457	1.927	4	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:4:4:3:	4:1:1:1:	3:4:2:	C-4:C-4:C-4:C-3:	S-4:H-1:H-1:H-1:	C-3:S-4:C-2:	S(CC3)(CH3)2(CCC)	C(SC3)(H)3	C(CC[6a]C)(SC3)(CO)	S(CC3)(CH3)2(CCC)	C(SC3)(H)3	C(CC[6a]C)(SC3)(CO)	106.6645	3.837	2	106.6645	14.726	2	106.6645	14.726	2	106.6645	14.726	2	106.8939	5.282	122	106.8939	5.282	122
952	490	930	0:SP3_SP2_SP3	S	C	C	4:4:4:3:	4:4:4:4:	3:4:2:	C-4:C-4:C-4:C-3:	C-4:C-4:C-4:S-4:	C-3:S-4:C-2:	S(CC3)(CH3)2(CCC)	C(CH3)3(SC3)	C(CC[6a]C)(SC3)(CO)	S(CC3)(CH3)2(CCC)	C(CH3)3(SC3)	C(CC[6a]C)(SC3)(CO)	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	111.4200	0.000	1	106.8939	5.282	122	106.8939	5.282	122
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:1:1:1:	3:4:	N-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6]-3:S-4:	S(NC[6])(CF3)(O)2	C(SNOO)(F)3	N(C[6]C[6]2)(SCOO)	S(NC[6])(CF3)(O)2	C(SNOO)(F)3	N(C[6]C[6]2)(SCOO)	104.5510	0.000	1	104.5510	0.000	1	104.5510	0.000	1	105.5343	2.637	8	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:1:1:1:	3:4:	N-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:	S(NC[6a])(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)	103.9933	0.256	3	103.9933	0.066	3	103.9933	0.066	3	105.5343	2.637	8	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:1:1:1:	3:4:	N-2:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	N[6]-3:S-4:	S(NN[6])(CF3)(O)2	C(SNOO)(F)3	N(N[6]C[6]2)(SCOO)	S(NN[6])(CF3)(O)2	C(SNOO)(F)3	N(N[6]C[6]2)(SCOO)	106.3210	0.612	2	106.3210	0.375	2	106.3210	0.375	2	105.5343	2.637	8	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:1:1:1:	3:4:	N-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-3:S-4:	S(NC[6])(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2)(SCOO)	S(NC[6])(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2)(SCOO)	108.0480	0.000	1	108.0480	0.000	1	108.0480	0.000	1	105.5343	2.637	8	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:1:1:1:	3:4:	N-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:	S(NC[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)	107.0530	0.000	1	107.0530	0.000	1	107.0530	0.000	1	105.5343	2.637	8	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:1:1:1:	4:4:	N-2:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	P[5]-4:S-4:	S(NP[5])(CH3)(O)2	C(SNOO)(H)3	N(P[5]C[6a]C[5]2)(SCOO)	S(NP[5])(CH3)(O)2	C(SNOO)(H)3	N(P[5]C[6a]C[5]2)(SCOO)	104.0170	0.000	1	104.0170	0.000	1	104.0170	0.000	1	104.0170	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:4:1:1:	3:4:	N-2:C-4:O-1:O-1:	C-4:S-4:F-1:F-1:	C[6a]-3:S-4:	S(NC[6a])(CCFF)(O)2	C(CCFF)(SNOO)(F)2	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CCFF)(O)2	C(CCFF)(SNOO)(F)2	N(C[6a]C[6a]2)(SCOO)	105.7140	0.000	1	105.7140	0.000	1	105.7140	0.000	1	106.8612	2.999	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:4:1:1:	3:4:	N-2:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:S-4:	S(NC[6a])(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)	107.2437	1.903	3	107.2437	3.621	3	107.2437	3.621	3	106.8612	2.999	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:4:1:1:	4:4:	N-2:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6]-4:S-4:	S(NC[6])(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	N(C[6]C[6]O[6]H)(SCOO)	S(NC[6])(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	N(C[6]C[6]O[6]H)(SCOO)	107.6160	0.000	1	107.6160	0.000	1	107.6160	0.000	1	107.6160	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:4:4:4:	3:4:	N-2:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-3:S-4:	S(NC[5])(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5,6a]C[5])(SCOO)	S(NC[5])(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5,6a]C[5])(SCOO)	100.3680	0.000	1	100.3680	0.000	1	100.3680	0.000	1	100.4397	0.100	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:1:1:	4:4:4:4:	3:4:	N-2:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6]-3:S-4:	S(NC[6])(CC3)(O)2	C(SNOO)(CH3)3	N(C[6]C[6,6a]C[6])(SCOO)	S(NC[6])(CC3)(O)2	C(SNOO)(CH3)3	N(C[6]C[6,6a]C[6])(SCOO)	100.4755	0.439	2	100.4755	0.193	2	100.4755	0.193	2	100.4397	0.100	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:2:1:	4:1:1:1:	4:4:	O-2:C-4:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	105.7730	0.000	1	105.7730	0.000	1	105.7730	0.000	1	105.7730	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	2:4:4:1:	4:1:1:1:	3:4:	N-2:C-4:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	N(C[6a]C[6a]2)(SCCO)	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	N(C[6a]C[6a]2)(SCCO)	106.4470	4.861	2	106.4470	23.626	2	106.4470	23.626	2	106.4470	23.626	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:2:4:1:	4:1:1:1:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	N(C[6a]C[6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	N(C[6a]C[6a]2)(SC[6a]CO)	106.4860	0.000	1	106.4860	0.000	1	106.4860	0.000	1	102.9746	27.040	6	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:2:4:1:	4:1:1:1:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	N[5]-3:S-4:	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	N(N[5]C[5]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	N(N[5]C[5]2)(SC[6a]CO)	99.8189	0.074	4	99.8189	0.005	4	99.8189	0.005	4	102.9746	27.040	6	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:2:4:1:	4:1:1:1:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:H-1:H-1:H-1:	S[5]-3:S-4:	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	N(S[5]C[5,6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	N(S[5]C[5,6a]2)(SC[6a]CO)	112.0860	0.000	1	112.0860	0.000	1	112.0860	0.000	1	102.9746	27.040	6	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:2:4:1:	4:4:4:4:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:C-4:C-4:C-4:	N[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C(SC[6a]NO)(CH3)3	N(N[6a]C[6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	C(SC[6a]NO)(CH3)3	N(N[6a]C[6a]2)(SC[6a]CO)	101.9305	0.186	2	101.9305	0.035	2	101.9305	0.035	2	101.9305	0.035	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	3:4:1:1:	4:2:	C[6a]-3:C-4:N-2:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:C-2:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	N(SC[6a]CO)(CN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	N(SC[6a]CO)(CN)	102.4460	0.000	4	102.4460	0.000	4	102.4460	0.000	4	102.4460	0.000	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:1:1:1:	3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(CC[6a]C[5])(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(CC[6a]C[5])(SC[6a]CO)	111.8900	0.137	2	111.8900	0.019	2	111.8900	0.019	2	111.8900	0.019	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(CCN)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(CCN)	101.9120	0.000	1	101.9120	0.000	1	105.4260	37.224	3	104.5567	27.838	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(CCO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(CCO)	112.4710	0.000	1	112.4710	0.000	1	105.4260	37.224	3	104.5567	27.838	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(CC[6a]C)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(CC[6a]C)	101.8950	0.000	1	101.8950	0.000	1	105.4260	37.224	3	104.5567	27.838	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:1:1:1:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:S-3:	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(SC[6a]O)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	N(SC[6a]CO)(SC[6a]O)	101.9490	0.000	1	101.9490	0.000	1	101.9490	0.000	1	104.5567	27.838	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:1:1:1:	4:4:	C[6a]-3:C-4:N-2:O-1:	S-4:F-1:F-1:H-1:	S-4:S-4:	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	N(SC[6a]CO)(SC[6a]OO)	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:4:1:1:	4:1:	C[6a]-3:C-4:N-2:O-1:	C-4:S-4:F-1:F-1:	S-4:H-1:	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	N(SC[6a]CO)(H)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	N(SC[6a]CO)(H)	110.6940	0.000	1	110.6940	0.000	1	110.6940	0.000	1	110.6940	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:4:1:1:	4:4:	C[6a]-3:C-4:N-2:O-1:	C-4:S-4:F-1:H-1:	S-4:S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	N(SC[6a]CO)(SC[6a]OO)	100.7110	0.000	1	100.7110	0.000	1	100.7110	0.000	1	102.9282	32.015	5	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:4:1:1:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	N(SC[6a]CO)(CCCH)	112.7720	0.000	1	112.7720	0.000	1	107.6470	52.531	2	102.9282	32.015	5	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:4:1:1:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:H-1:H-1:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	N(SC[6a]CO)(CCCH)	102.5220	0.000	1	102.5220	0.000	1	107.6470	52.531	2	102.9282	32.015	5	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:4:1:1:	4:4:	C[6a]-3:C-4:N-2:O-1:	S-4:C-4:F-1:H-1:	S-4:S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	N(SC[6a]CO)(SC[6a]OO)	99.3179	0.097	2	99.3179	0.009	2	99.3179	0.009	2	102.9282	32.015	5	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:1:	4:4:4:1:	4:4:	C[6a]-3:C-4:N-2:O-1:	C[5]-4:S-4:C-4:H-1:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	N(SC[6a]CO)(CCCH)	103.9170	0.000	1	103.9170	0.000	1	103.9170	0.000	1	103.9170	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:2:	4:1:1:1:	4:4:	C[6a]-3:C-4:N-2:N-2:	S-4:H-1:H-1:H-1:	S-4:C-4:	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	N(SC[6a]CN)(CC3)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	N(SC[6a]CN)(CC3)	116.1750	0.000	1	116.1750	0.000	1	116.1750	0.000	1	107.0025	168.268	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	3:4:2:2:	4:1:1:1:	4:4:	C[6a]-3:C-4:N-2:N-2:	S-4:H-1:H-1:H-1:	S-4:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	N(SC[6a]CN)(SC[6a]OO)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	N(SC[6a]CN)(SC[6a]OO)	97.8301	0.000	1	97.8301	0.000	1	97.8301	0.000	1	107.0025	168.268	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	3:4:1:1:	4:1:	C-4:N-2:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:H-1:	S(CC[5a]HH)(NH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	N(SCOO)(H)	S(CC[5a]HH)(NH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	N(SCOO)(H)	108.2410	0.000	1	108.2410	0.000	1	108.2410	0.000	1	108.2410	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	3:4:1:1:	4:4:	C-4:N-2:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:C-4:	S(CC[6a]HH)(NC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(SCOO)(CH3)	S(CC[6a]HH)(NC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(SCOO)(CH3)	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	2:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	Br-2:S-4:	S(CF3)(NBr)(O)2	C(SNOO)(F)3	N(BrC[6a])(SCOO)	S(CF3)(NBr)(O)2	C(SNOO)(F)3	N(BrC[6a])(SCOO)	105.8540	0.000	1	105.8540	0.000	1	105.8540	0.000	1	105.5887	4.697	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	2:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	I-2:S-4:	S(CF3)(NI)(O)2	C(SNOO)(F)3	N(IC[6a])(SCOO)	S(CF3)(NI)(O)2	C(SNOO)(F)3	N(IC[6a])(SCOO)	105.4560	3.048	2	105.4560	9.288	2	105.4560	9.288	2	105.5887	4.697	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	3:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	P-3:S-4:	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PC[6a]2)(SCOO)	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PC[6a]2)(SCOO)	107.9230	0.000	1	107.9230	0.000	1	107.9230	0.000	1	107.9230	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:2:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:C-2:	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(SCOO)(CN)	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(SCOO)(CN)	104.4250	0.000	1	104.4250	0.000	1	104.4250	0.000	1	102.8190	2.409	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:2:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:N-2:	S(CF3)(NN)(O)2	C(SNOO)(F)3	N(SCOO)(NN)	S(CF3)(NN)(O)2	C(SNOO)(F)3	N(SCOO)(NN)	101.3270	0.000	1	101.3270	0.000	1	101.3270	0.000	1	102.8190	2.409	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:2:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:N-2:	S(CH3)(NN)(O)2	C(SNOO)(H)3	N(SCOO)(NN)	S(CH3)(NN)(O)2	C(SNOO)(H)3	N(SCOO)(NN)	102.7050	0.000	1	102.7050	0.000	1	102.7050	0.000	1	102.8190	2.409	3	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:3:	C-4:N-2:F-1:F-1:	S-4:F-1:F-1:F-1:	S-4:C-3:	S(CF3)(NC)(F)2	C(SFFN)(F)3	N(SCFF)(CFO)	S(CF3)(NC)(F)2	C(SFFN)(F)3	N(SCFF)(CFO)	96.9751	0.855	4	96.9751	0.731	4	96.9751	0.731	4	99.2418	12.281	11	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:3:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:C-3:	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(SCOO)(CSS)	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(SCOO)(CSS)	97.0350	0.537	2	97.0350	0.289	2	97.0350	0.289	2	99.2418	12.281	11	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:3:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:S-3:	S(CF3)(NS)(O)2	C(SNOO)(F)3	N(SCOO)(SOO)	S(CF3)(NS)(O)2	C(SNOO)(F)3	N(SCOO)(SOO)	106.9060	0.000	1	106.9060	0.000	1	106.9060	0.000	1	99.2418	12.281	11	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:3:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(SCOO)(CCN)	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(SCOO)(CCN)	101.3436	2.983	3	101.3436	8.901	3	100.6958	7.613	4	99.2418	12.281	11	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:3:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(SCOO)(CCO)	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(SCOO)(CCO)	98.7522	0.000	1	98.7522	0.000	1	100.6958	7.613	4	99.2418	12.281	11	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	As-4:S-4:	S(CF3)(NAs)(O)2	C(SNOO)(F)3	N(AsC[6a]3)(SCOO)	S(CF3)(NAs)(O)2	C(SNOO)(F)3	N(AsC[6a]3)(SCOO)	103.3160	0.000	1	103.3160	0.000	1	103.3160	0.000	1	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(CCHH)(SCOO)	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(CCHH)(SCOO)	103.6310	0.000	1	103.6310	0.000	1	104.7610	1.010	3	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(CC[6a]CH)(SCOO)	S(CF3)(NC)(O)2	C(SNOO)(F)3	N(CC[6a]CH)(SCOO)	105.3260	0.322	2	105.3260	0.104	2	104.7610	1.010	3	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	P-4:S-4:	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PC[6a]2Ni)(SCOO)	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PC[6a]2Ni)(SCOO)	101.0930	0.000	1	101.0930	0.000	1	101.6808	0.973	4	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	P-4:S-4:	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PC[6a]3)(SCOO)	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PC[6a]3)(SCOO)	101.9830	1.546	2	101.9830	2.389	2	101.6808	0.973	4	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	P-4:S-4:	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PNiCC)(SCOO)	S(CF3)(NP)(O)2	C(SNOO)(F)3	N(PNiCC)(SCOO)	101.6640	0.000	1	101.6640	0.000	1	101.6808	0.973	4	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(NS)(O)2	C(SNOO)(F)3	N(SCOO)2	S(CF3)(NS)(O)2	C(SNOO)(F)3	N(SCOO)2	102.6323	2.046	464	102.6323	4.186	464	102.6323	4.186	464	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(CC[6a]CH)(SCOO)	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(CC[6a]CH)(SCOO)	107.9020	0.000	1	107.9020	0.000	1	108.2640	0.262	2	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(CC[6a]C[5]H)(SCOO)	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(CC[6a]C[5]H)(SCOO)	108.6260	0.000	1	108.6260	0.000	1	108.2640	0.262	2	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-4:	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)	S(CH3)(NC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)	108.6490	0.000	1	108.6490	0.000	1	108.6490	0.000	1	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:1:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:S-4:	S(CH3)(NS)(O)2	C(SNOO)(H)3	N(SCOO)2	S(CH3)(NS)(O)2	C(SNOO)(H)3	N(SCOO)2	106.8160	0.746	20	106.8160	0.557	20	106.8160	0.557	20	102.8428	4.857	495	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:4:1:1:	4:2:	C-4:N-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:N-2:	S(CCHH)(NN)(O)2	C(CCHH)(SNOO)(H)2	N(SCOO)(NN)	S(CCHH)(NN)(O)2	C(CCHH)(SNOO)(H)2	N(SCOO)(NN)	104.1890	0.000	1	104.1890	0.000	1	104.1890	0.000	1	104.1890	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:4:1:1:	4:3:	C-4:N-2:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:C-3:	S(CCHH)(NC)(O)2	C(CCHH)(SNOO)(H)2	N(SCOO)(CSS)	S(CCHH)(NC)(O)2	C(CCHH)(SNOO)(H)2	N(SCOO)(CSS)	105.1150	0.000	1	105.1150	0.000	1	105.1150	0.000	1	105.1150	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:4:1:1:	4:4:	C-4:N-2:O-1:O-1:	S-4:C-4:F-1:F-1:	S-4:S-4:	S(CCFF)(NS)(O)2	C(SNOO)(CF3)(F)2	N(SCOO)2	S(CCFF)(NS)(O)2	C(SNOO)(CF3)(F)2	N(SCOO)2	102.0595	0.450	2	102.0595	0.203	2	102.0595	0.203	2	102.0595	0.203	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:4:4:4:	4:3:	C-4:N-2:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:C-3:	S(CC3)(NC)(O)2	C(SNOO)(CH3)3	N(SCOO)(CCO)	S(CC3)(NC)(O)2	C(SNOO)(CH3)3	N(SCOO)(CCO)	100.3120	0.062	2	100.3120	0.004	2	100.3120	0.004	2	100.3120	0.004	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:1:1:	4:4:4:4:	4:4:	C-4:N-2:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:	S(CC3)(NC)(O)2	C(SNOO)(CH3)3	N(CC[6]CH)(SCOO)	S(CC3)(NC)(O)2	C(SNOO)(CH3)3	N(CC[6]CH)(SCOO)	109.6625	1.240	2	109.6625	1.537	2	109.6625	1.537	2	109.6625	1.537	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:3:	C-4:N-2:O-2:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	N(SCOO)(CCH)	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	N(SCOO)(CCH)	112.2340	0.000	1	112.2340	0.000	1	112.2340	0.000	1	112.2340	0.000	1	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OCu)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OCu)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	104.3160	1.059	2	104.3160	1.122	2	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OIr)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OIr)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	107.2500	0.000	1	107.2500	0.000	1	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OLi)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OLi)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	103.5873	1.928	3	103.5873	3.718	3	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OMg)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OMg)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	104.3017	2.955	4	104.3017	8.733	4	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OMn)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OMn)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	103.2960	0.000	1	103.2960	0.000	1	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OPt)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OPt)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	104.7990	0.000	1	104.7990	0.000	1	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:2:2:1:	4:1:1:1:	4:4:	C-4:O-2:N-2:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:	S(CF3)(OSm)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	S(CF3)(OSm)(NS)(O)	C(SNOO)(F)3	N(SCOO)2	104.4483	0.723	3	104.4483	0.522	3	104.3527	3.379	15	104.3527	3.379	15	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:3:2:2:	4:1:1:1:	4:4:	C-4:N-3:N-2:N-2:	S-4:H-1:H-1:H-1:	S-4:C-4:	S(CH3)(NCH)(NC)2	C(SN3)(H)3	N(SCNN)(CC3)	S(CH3)(NCH)(NC)2	C(SN3)(H)3	N(SCNN)(CC3)	106.0966	9.644	2	106.0966	93.007	2	106.0966	93.007	2	106.0966	93.007	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:3:2:2:	4:4:1:1:	4:4:	C-4:N-3:N-2:N-2:	S-4:S-4:H-1:H-1:	S-4:C-4:	S(CHHS)(NCH)(NC)2	C(SN3)2(H)2	N(SCNN)(CC3)	S(CHHS)(NCH)(NC)2	C(SN3)2(H)2	N(SCNN)(CC3)	105.1195	5.801	4	105.1195	33.655	4	105.1195	33.655	4	105.1195	33.655	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:1:	4:1:1:1:	3:4:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:	S(CH3)2(NC)(O)	C(SCNO)(H)3	N(CC[6a]N)(SCCO)	S(CH3)2(NC)(O)	C(SCNO)(H)3	N(CC[6a]N)(SCCO)	106.3995	7.058	2	106.3995	49.810	2	106.3995	49.810	2	106.3995	49.810	2	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:1:	4:1:1:1:	4:3:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:	S(CH3)2(NC)(O)	C(SCNO)(H)3	N(SCCO)(CCO)	S(CH3)2(NC)(O)	C(SCNO)(H)3	N(SCCO)(CCO)	107.6095	7.155	2	107.6095	51.197	2	107.6095	51.197	2	107.6290	25.329	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:4:2:1:	4:1:1:1:	4:3:	C-4:C-4:N-2:O-1:	S-4:H-1:H-1:H-1:	S-4:P-3:	S(CH3)2(NP)(O)	C(SCNO)(H)3	N(SCCO)(PCl2)	S(CH3)2(NP)(O)	C(SCNO)(H)3	N(SCCO)(PCl2)	107.6485	4.979	2	107.6485	24.788	2	107.6485	24.788	2	107.6290	25.329	4	103.1965	8.311	605	103.1965	8.311	605
952	490	941	0:SP3_SP2_SP3	S	C	N	4:4:4:2:	4:1:1:1:	4:4:	C-4:C-4:C-4:N-2:	S-4:H-1:H-1:H-1:	S-4:S-4:	S(CH3)3(NS)	C(SCCN)(H)3	N(SC3)2	S(CH3)3(NS)	C(SCCN)(H)3	N(SC3)2	111.3038	1.831	6	111.3038	3.352	6	111.3038	3.352	6	111.3038	3.352	6	103.1965	8.311	605	103.1965	8.311	605
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:C[6]-3:S-4:	S(NC[6a]C[6])(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	S(NC[6a]C[6])(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	104.5220	0.000	1	104.5220	0.000	1	104.5220	0.000	1	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)2(SCOO)	S(NC[6a]2)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)2(SCOO)	105.4190	0.300	2	105.4190	0.090	2	105.4190	0.090	2	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	106.1995	0.315	2	106.1995	0.099	2	106.0263	0.139	3	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	105.6800	0.000	1	105.6800	0.000	1	106.0263	0.139	3	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C-3:S-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(CC[6a]O)(SCOO)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(CC[6a]O)(SCOO)	104.1870	0.000	1	104.1870	0.000	1	104.1870	0.000	1	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	107.1750	0.000	1	107.1750	0.000	1	106.5037	0.691	4	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)2(SCOO)	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)2(SCOO)	106.6190	0.000	1	106.6190	0.000	1	106.5037	0.691	4	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	106.1105	1.141	2	106.1105	1.301	2	106.5037	0.691	4	105.7855	0.910	11	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)(H)	105.5630	0.205	2	105.5630	0.042	2	105.5630	0.042	2	106.4498	0.796	21	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:H-1:	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5]N[5])(SCOO)(H)	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5]N[5])(SCOO)(H)	106.4290	0.000	1	106.4290	0.000	1	106.4290	0.000	1	106.4498	0.796	21	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(H)	106.5494	0.911	18	106.5494	0.831	18	106.5494	0.831	18	106.4498	0.796	21	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:3:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-3:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CCC)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CCC)	105.8990	2.683	2	105.8990	7.197	2	105.2886	3.656	5	105.2886	3.656	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:3:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-3:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CCN)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CCN)	106.9120	0.000	1	106.9120	0.000	1	105.2886	3.656	5	105.2886	3.656	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:3:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-3:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CCO)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CCO)	103.8665	0.042	2	103.8665	0.002	2	105.2886	3.656	5	105.2886	3.656	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[5a]-3:C-4:S-4:	S(NC[5a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	S(NC[5a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	103.1710	0.000	1	103.1710	0.000	1	103.1710	0.000	1	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:C-4:S-4:	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(CCHH)(SCOO)	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(CCHH)(SCOO)	105.3443	0.800	3	105.3443	0.640	3	105.3443	0.640	3	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)(CC3)	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)(CC3)	103.3720	0.000	1	103.3720	0.000	1	103.3720	0.000	1	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:S-4:	S(NC[6a]S)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)2	102.9833	0.295	3	102.9833	0.087	3	102.9833	0.087	3	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-3:S-4:C-4:	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5,6]C[5])(SCOO)(CH3)	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5,6]C[5])(SCOO)(CH3)	103.6160	0.000	1	103.6160	0.000	1	103.6160	0.000	1	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C-4:S-4:	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	106.5525	0.299	2	106.5525	0.089	2	106.5525	0.089	2	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[6]-4:S-4:	S(NC[5a]C[6])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	S(NC[5a]C[6])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	107.0905	0.489	2	107.0905	0.239	2	107.0905	0.239	2	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:S-4:C-4:	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	106.3255	2.097	2	106.3255	4.396	2	106.6020	1.287	5	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:S-4:C-4:	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	106.7863	0.499	3	106.7863	0.249	3	106.6020	1.287	5	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:S-4:S-4:	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]2)(SCOO)2	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]2)(SCOO)2	105.3335	0.168	2	105.3335	0.028	2	104.7555	1.548	4	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:S-4:S-4:	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(SCOO)2	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(SCOO)2	104.1775	1.811	2	104.1775	3.279	2	104.7555	1.548	4	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C-4:S-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(CCHH)(SCOO)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(CCHH)(SCOO)	107.0057	1.261	9	107.0057	1.590	9	107.0057	1.590	9	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C[4]-4:S-4:	S(NC[6a]C[4])(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	S(NC[6a]C[4])(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	107.1720	0.000	1	107.1720	0.000	1	107.1720	0.000	1	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CH3)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CH3)	106.5113	1.722	3	106.5113	2.967	3	105.8940	1.385	7	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]N[6a]2)(SCOO)(CH3)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]N[6a]2)(SCOO)(CH3)	105.4310	0.354	4	105.4310	0.125	4	105.8940	1.385	7	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:S-4:	S(NC[6a]S)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)2	105.2205	0.986	2	105.2205	0.973	2	105.2205	0.973	2	105.7654	2.582	41	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:H-1:	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2H)(SCOO)(H)	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2H)(SCOO)(H)	108.9450	0.000	1	108.9450	0.000	1	108.9045	0.003	2	108.9045	0.003	2	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:H-1:	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]O[6]H)(SCOO)(H)	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]O[6]H)(SCOO)(H)	108.8640	0.000	1	108.8640	0.000	1	108.9045	0.003	2	108.9045	0.003	2	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	B[5]-4:S-4:S-4:	S(NB[5]S)(CF3)(O)2	C(SNOO)(F)3	N(B[5]C[5,6a]P[5]H)(SCOO)2	S(NB[5]S)(CF3)(O)2	C(SNOO)(F)3	N(B[5]C[5,6a]P[5]H)(SCOO)2	104.6045	1.668	2	104.6045	2.782	2	104.6045	2.782	2	105.2505	1.702	4	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:S-4:C-4:	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	106.4690	0.000	1	106.4690	0.000	1	106.4690	0.000	1	105.2505	1.702	4	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(NC[6]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2H)2(SCOO)	S(NC[6]2)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2H)2(SCOO)	105.3240	0.000	1	105.3240	0.000	1	105.3240	0.000	1	105.2505	1.702	4	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:4:1:1:	3:4:1:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	107.0757	1.123	3	107.0757	1.262	3	107.0757	1.262	3	107.0757	1.262	3	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:4:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6]-4:S-4:H-1:	S(NC[6]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	N(C[6]C[6]2H)(SCOO)(H)	S(NC[6]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	N(C[6]C[6]2H)(SCOO)(H)	108.1520	0.000	1	108.1520	0.000	1	108.1520	0.000	1	108.1520	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:4:4:4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[3,5]C[5]H)(SCOO)(H)	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[3,5]C[5]H)(SCOO)(H)	107.7000	1.536	2	107.7000	2.359	2	105.4920	7.437	4	105.4920	7.437	4	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:4:4:4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	103.2840	0.672	2	103.2840	0.451	2	105.4920	7.437	4	105.4920	7.437	4	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	3:4:1:1:	4:4:4:4:	4:4:3:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:S-4:C-3:	S(NC[5]C)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5]2H)(SCOO)(CCH)	S(NC[5]C)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5]2H)(SCOO)(CCH)	110.3320	0.000	1	110.3320	0.000	1	110.3320	0.000	1	110.3320	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	3:4:1:1:	3:3:4:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C[6a]-3:C[6a]-3:S-4:	S(CC[6a]HH)(NC[6a]2)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	S(CC[6a]HH)(NC[6a]2)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	103.5690	0.000	1	103.5690	0.000	1	103.5690	0.000	1	103.5690	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	3:4:1:1:	3:4:1:	C-4:N-3:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	C[6a]-3:S-4:H-1:	S(CC[5a]HH)(NC[6a]H)(O)2	C(C[5a]N[5a]O[5a])(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	S(CC[5a]HH)(NC[6a]H)(O)2	C(C[5a]N[5a]O[5a])(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	105.8160	0.000	1	105.8160	0.000	1	105.8160	0.000	1	105.8160	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	3:4:1:1:	4:3:1:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:C-3:H-1:	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(SCOO)(CNO)(H)	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(SCOO)(CNO)(H)	104.7420	0.000	1	104.7420	0.000	1	104.7420	0.000	1	104.7420	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	3:4:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C-4:S-4:C-3:	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(CCHH)(SCOO)(CCH)	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(CCHH)(SCOO)(CCH)	105.7635	0.634	2	105.7635	0.402	2	105.7635	0.402	2	105.7635	0.402	2	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	3:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C-4:C-4:S-4:	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(CC[5a]C[6a]H)(CCHH)(SCOO)	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(CC[5a]C[6a]H)(CCHH)(SCOO)	107.3930	0.000	1	107.3930	0.000	1	107.3930	0.000	1	107.3930	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	3:3:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-3:C-3:S-4:	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(SC[5x3,5x5,20x6]Co)(CC[6a]C)(SCOO)	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(SC[5x3,5x5,20x6]Co)(CC[6a]C)(SCOO)	104.3790	0.000	1	104.3790	0.000	1	104.3790	0.000	1	104.3790	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	B-3:S-4:H-1:	S(CH3)(NBH)(O)2	C(SNOO)(H)3	N(BC[6a]2)(SCOO)(H)	S(CH3)(NBH)(O)2	C(SNOO)(H)3	N(BC[6a]2)(SCOO)(H)	103.0310	0.000	1	103.0310	0.000	1	103.0310	0.000	1	104.6170	0.873	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CC[6a]O)(SCOO)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CC[6a]O)(SCOO)(H)	104.8813	0.679	6	104.8813	0.461	6	104.8813	0.461	6	104.6170	0.873	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	3:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:C-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[6a]C[6])(SCOO)(CH3)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[6a]C[6])(SCOO)(CH3)	106.0520	0.000	1	106.0520	0.000	1	107.0060	1.820	2	107.0060	1.820	2	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	3:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:C-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CN[5]C)(SCOO)(CH3)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CN[5]C)(SCOO)(CH3)	107.9600	0.000	1	107.9600	0.000	1	107.0060	1.820	2	107.0060	1.820	2	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(SCOO)(CCH)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(SCOO)(CCH)(H)	106.5280	0.154	2	106.5280	0.024	2	106.5280	0.024	2	106.5280	0.024	2	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:3:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:N-3:	S(CH3)(NCN)(O)2	C(SNOO)(H)3	N(SCOO)(COO)(NCH)	S(CH3)(NCN)(O)2	C(SNOO)(H)3	N(SCOO)(COO)(NCH)	105.8000	0.000	1	105.8000	0.000	1	105.8000	0.000	1	105.8000	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:3:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:C-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CClC)(CH3)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CClC)(CH3)	107.4220	0.000	1	107.4220	0.000	1	107.4220	0.000	1	107.4220	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CCCH)(SCOO)(H)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CCCH)(SCOO)(H)	105.9565	2.625	2	105.9565	6.893	2	105.9565	6.893	2	105.6379	3.522	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CCHH)(SCOO)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CCHH)(SCOO)(H)	106.4660	0.000	1	106.4660	0.000	1	107.3910	1.711	2	105.6379	3.522	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CC[6a]CH)(SCOO)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CC[6a]CH)(SCOO)(H)	108.3160	0.000	1	108.3160	0.000	1	107.3910	1.711	2	105.6379	3.522	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	P-4:S-4:H-1:	S(CH3)(NHP)(O)2	C(SNOO)(H)3	N(PNNO)(SCOO)(H)	S(CH3)(NHP)(O)2	C(SNOO)(H)3	N(PNNO)(SCOO)(H)	104.7920	0.000	1	104.7920	0.000	1	104.7920	0.000	1	105.6379	3.522	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:S-4:H-1:	S(CH3)(NHS)(O)2	C(SNOO)(H)3	N(SCOO)(SNOO)(H)	S(CH3)(NHS)(O)2	C(SNOO)(H)3	N(SCOO)(SNOO)(H)	103.9890	0.154	2	103.9890	0.024	2	103.9890	0.024	2	105.6379	3.522	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:C-3:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[5,6]HH)(SCOO)(COO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[5,6]HH)(SCOO)(COO)	106.6130	0.000	1	106.6130	0.000	1	106.6130	0.000	1	105.7054	2.303	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCN)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCN)	105.6300	0.993	2	105.6300	0.986	2	106.3272	1.293	5	105.7054	2.303	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCO)	106.7920	1.132	3	106.7920	1.282	3	106.3272	1.293	5	105.7054	2.303	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:S-4:C-3:	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(SCOO)2(CCO)	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(SCOO)2(CCO)	103.6970	0.358	2	103.6970	0.128	2	103.6970	0.128	2	105.7054	2.303	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:C-4:S-4:	S(CF3)(NCC)(O)2	C(SNOO)(F)3	N(CCHH)2(SCOO)	S(CF3)(NCC)(O)2	C(SNOO)(F)3	N(CCHH)2(SCOO)	105.5658	0.618	4	105.5658	0.382	4	105.5658	0.382	4	106.0090	0.772	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CCCH)(CCHH)(SCOO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CCCH)(CCHH)(SCOO)	107.8470	0.000	1	107.8470	0.000	1	107.8470	0.000	1	106.0090	0.772	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:S-4:	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(CC[6a]HH)(SCOO)2	105.9545	0.292	2	105.9545	0.085	2	105.9545	0.085	2	106.0090	0.772	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:S-4:C-4:	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(SC[6a]OO)(SCOO)(CH3)	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(SC[6a]OO)(SCOO)(CH3)	106.0530	0.000	1	106.0530	0.000	1	106.0530	0.000	1	106.0090	0.772	8	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6a]-3:S-4:H-1:	S(CC[5,5,6]HH)(NC[6a]H)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	104.2398	2.126	6	104.2398	4.520	6	104.2398	4.520	6	104.6321	4.844	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:1:1:	3:4:1:	C-4:N-3:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	N[6]-3:S-4:H-1:	S(CC[5]HH)(NN[6]H)(O)2	C(C[5]C[5,6a]C[5]C)(SNOO)(H)2	N(N[6]C[6]2)(SCOO)(H)	S(CC[5]HH)(NN[6]H)(O)2	C(C[5]C[5,6a]C[5]C)(SNOO)(H)2	N(N[6]C[6]2)(SCOO)(H)	106.9860	0.000	1	106.9860	0.000	1	106.9860	0.000	1	104.6321	4.844	7	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C-4:S-4:H-1:H-1:	C-4:C-4:S-4:	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	N(CCHH)2(SCOO)	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	N(CCHH)2(SCOO)	103.6850	0.000	1	103.6850	0.000	1	103.6850	0.000	1	105.8516	1.490	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:C-4:S-4:	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(CC[5]HH)2(SCOO)	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(CC[5]HH)2(SCOO)	106.2420	0.000	1	106.2420	0.000	1	106.4445	0.082	2	105.8516	1.490	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:C-4:S-4:	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(CC[6a]HH)(CCCH)(SCOO)	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(CC[6a]HH)(CCCH)(SCOO)	106.6470	0.000	1	106.6470	0.000	1	106.4445	0.082	2	105.8516	1.490	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C[6]-4:C[6]-4:S-4:	S(CC[5,5,6]HH)(NC[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(C[6]C[6]2H)2(SCOO)	S(CC[5,5,6]HH)(NC[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(C[6]C[6]2H)2(SCOO)	106.3420	0.031	2	106.3420	0.001	2	106.3420	0.001	2	105.8516	1.490	5	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:4:1:	3:4:1:	C-4:N-3:O-1:O-1:	C-4:S-4:C-4:H-1:	C-3:S-4:H-1:	S(CCCH)(NCH)(O)2	C(CCCH)(SNOO)(CH3)(H)	N(CC[6a]O)(SCOO)(H)	S(CCCH)(NCH)(O)2	C(CCCH)(SNOO)(CH3)(H)	N(CC[6a]O)(SCOO)(H)	105.8460	0.000	1	105.8460	0.000	1	105.8460	0.000	1	105.8460	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:4:3:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-3:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)2(CNO)	N(CCHH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)2(CNO)	N(CCHH)(SCOO)(H)	107.2900	0.000	1	107.2900	0.000	1	107.2900	0.000	1	107.2900	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CCCH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CCCH)(SCOO)(H)	110.3550	0.000	1	110.3550	0.000	1	107.8117	8.095	3	107.8117	8.095	3	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]CP)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]CP)(SCOO)(H)	104.7390	0.000	1	104.7390	0.000	1	107.8117	8.095	3	107.8117	8.095	3	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]SnH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]SnH)(SCOO)(H)	108.3410	0.000	1	108.3410	0.000	1	107.8117	8.095	3	107.8117	8.095	3	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP2_SP3	S	C	N	4:3:2:2:	4:1:1:1:	4:4:1:	C-4:N-3:N-2:N-2:	S-4:H-1:H-1:H-1:	S-4:C-4:H-1:	S(CH3)(NCH)(NC)2	C(SN3)(H)3	N(SCNN)(CC3)(H)	S(CH3)(NCH)(NC)2	C(SN3)(H)3	N(SCNN)(CC3)(H)	104.0400	0.000	1	104.0400	0.000	1	104.0400	0.000	1	104.0400	0.000	1	105.8955	2.546	154	105.8955	2.546	154
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	107.2900	0.000	1	107.2900	0.000	1	106.1003	1.078	3	106.1003	1.078	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	105.5055	0.182	2	105.5055	0.033	2	106.1003	1.078	3	106.1003	1.078	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(H)	106.8807	0.870	6	106.8807	0.756	6	106.8807	0.756	6	106.8807	0.756	6	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:F-1:F-1:F-1:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)(CC3)	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	N(C[6a]C[6a]2)(SCOO)(CC3)	103.6680	0.566	2	103.6680	0.320	2	103.6680	0.320	2	105.2565	1.290	10	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5a]-3:S-4:C-4:	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	105.9040	0.000	1	105.9040	0.000	1	105.9040	0.000	1	105.2565	1.290	10	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:C-4:S-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(CCHH)(SCOO)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(CCHH)(SCOO)	105.1740	0.605	5	105.1740	0.367	5	105.1740	0.367	5	105.2565	1.290	10	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CH3)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	N(C[6a]C[6a]2)(SCOO)(CH3)	106.7275	0.025	2	106.7275	0.001	2	106.7275	0.001	2	105.2565	1.290	10	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:S-4:H-1:	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5]2Fe)(SCOO)(H)	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5]2Fe)(SCOO)(H)	107.6605	0.546	6	107.6605	0.298	6	107.6605	0.298	6	106.7138	3.578	11	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[6]-4:S-4:H-1:	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2H)(SCOO)(H)	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	N(C[6]C[6]2H)(SCOO)(H)	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	106.7138	3.578	11	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:S-4:Cl-1:	S(NClS)(CH3)(O)2	C(SNOO)(H)3	N(SCOO)2(Cl)	S(NClS)(CH3)(O)2	C(SNOO)(H)3	N(SCOO)2(Cl)	103.7195	3.283	2	103.7195	10.779	2	103.7195	10.779	2	106.7138	3.578	11	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:Si-4:H-1:	S(NSiH)(CH3)(O)2	C(SNOO)(H)3	N(SCOO)(SiC3)(H)	S(NSiH)(CH3)(O)2	C(SNOO)(H)3	N(SCOO)(SiC3)(H)	106.8850	0.382	2	106.8850	0.146	2	106.8850	0.146	2	106.7138	3.578	11	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[3x6]-4:S-4:S-4:	S(NC[3x6]S)(CH3)(O)2	C(SNOO)(H)3	N(C[3x6]C[6,6]3)(SCOO)2	S(NC[3x6]S)(CH3)(O)2	C(SNOO)(H)3	N(C[3x6]C[6,6]3)(SCOO)2	104.6195	1.166	2	104.6195	1.360	2	104.6195	1.360	2	105.5387	3.214	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:1:1:1:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:H-1:H-1:H-1:	C[5]-4:S-4:C-4:	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5]O[5]H)(SCOO)(CH3)	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	N(C[5]C[5]O[5]H)(SCOO)(CH3)	107.3770	0.000	1	107.3770	0.000	1	107.3770	0.000	1	105.5387	3.214	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:1:1:	3:4:1:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	N(C[6a]C[6a]2)(SCOO)(H)	106.1470	0.000	1	106.1470	0.000	1	106.1470	0.000	1	106.1470	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:1:1:	3:4:4:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[5a]-3:C-4:S-4:	S(NC[5a]C)(CCHH)(O)2	C(CCHH)(SNOO)(H)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	S(NC[5a]C)(CCHH)(O)2	C(CCHH)(SNOO)(H)2	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	107.8270	0.000	1	107.8270	0.000	1	107.8270	0.000	1	107.8270	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	C-4:S-4:H-1:H-1:	C[5]-4:S-4:H-1:	S(NC[5]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	N(C[5]C[5,5]C[5]H)(SCOO)(H)	S(NC[5]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	N(C[5]C[5,5]C[5]H)(SCOO)(H)	108.7050	0.000	1	108.7050	0.000	1	108.7050	0.000	1	107.5500	2.668	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:1:1:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:S-4:H-1:H-1:	C[5,5]-4:S-4:H-1:	S(NC[5,5]H)(CHHS)(O)2	C(SCOO)(SNOO)(H)2	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	S(NC[5,5]H)(CHHS)(O)2	C(SCOO)(SNOO)(H)2	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	106.3950	0.000	1	106.3950	0.000	1	106.3950	0.000	1	107.5500	2.668	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:4:4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6]-3:S-4:H-1:	S(NC[6]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[6]C[6]2)(SCOO)(H)	S(NC[6]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[6]C[6]2)(SCOO)(H)	104.8210	0.000	1	104.8210	0.000	1	104.8210	0.000	1	104.8210	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:4:4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	S(NC[5]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	106.3030	0.000	1	106.3030	0.000	1	106.3030	0.000	1	106.0655	0.113	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:1:1:	4:4:4:4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:C-4:C-4:C-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	S(NC[6]H)(CC3)(O)2	C(SNOO)(CH3)3	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	105.8280	0.000	1	105.8280	0.000	1	105.8280	0.000	1	106.0655	0.113	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	3:4:3:2:	3:4:1:1:	4:2:1:	C[6a]-3:C-4:N-3:O-2:	C[6a]-3:S-4:H-1:H-1:	S-4:C-2:H-1:	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	N(SC[6a]CO)(CN)(H)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	N(SC[6a]CO)(CN)(H)	103.3330	0.000	2	103.3330	0.000	2	103.3330	0.000	2	103.3330	0.000	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	3:4:1:1:	4:1:1:	C-4:N-3:O-1:O-1:	C[5a]-3:S-4:H-1:H-1:	S-4:H-1:H-1:	S(CC[5a]HH)(NHH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	N(SCOO)(H)2	S(CC[5a]HH)(NHH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	N(SCOO)(H)2	107.8130	0.000	1	107.8130	0.000	1	107.8130	0.000	1	107.8130	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	C-4:S-4:H-1:	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(CC[6a]HH)(SCOO)(H)	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(CC[6a]HH)(SCOO)(H)	108.5510	0.000	1	108.5510	0.000	1	108.5510	0.000	1	106.7367	6.348	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	3:4:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	C[6a]-3:S-4:H-1:H-1:	S-4:C-4:H-1:	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(SCOO)(CH3)(H)	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	N(SCOO)(CH3)(H)	105.8295	2.785	2	105.8295	7.758	2	105.8295	7.758	2	106.7367	6.348	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	3:4:4:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	S-4:C-4:C-4:	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	N(SCOO)(CH3)2	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	N(SCOO)(CH3)2	108.3990	0.000	1	108.3990	0.000	1	106.7070	2.317	3	106.7070	2.317	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	3:4:4:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[6a]-3:C-4:S-4:H-1:	S-4:C-4:C-4:	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	N(SCOO)(CH3)2	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	N(SCOO)(CH3)2	105.8610	0.583	2	105.8610	0.339	2	106.7070	2.317	3	106.7070	2.317	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-3:S-4:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CC[6a]C[5])(SCOO)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CC[6a]C[5])(SCOO)(H)	106.3390	0.000	1	106.3390	0.000	1	106.3390	0.000	1	106.3390	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:H-1:H-1:	S(CH3)(NHH)(O)2	C(SNOO)(H)3	N(SCOO)(H)2	S(CH3)(NHH)(O)2	C(SNOO)(H)3	N(SCOO)(H)2	108.4110	0.000	1	108.4110	0.000	1	108.4110	0.000	1	108.4110	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:3:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-3:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(SCOO)(CCH)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(SCOO)(CCH)(H)	106.1990	1.115	3	106.1990	1.242	3	106.1990	1.242	3	106.1990	1.242	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CCHH)(SCOO)(H)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CCHH)(SCOO)(H)	105.3590	0.000	1	105.3590	0.000	1	105.3935	0.267	6	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CC[5]HH)(SCOO)(H)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CC[5]HH)(SCOO)(H)	105.7907	0.236	3	105.7907	0.056	3	105.3935	0.267	6	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CC[6]CH)(SCOO)(H)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CC[6]CH)(SCOO)(H)	105.0170	0.000	1	105.0170	0.000	1	105.3935	0.267	6	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CC[6]HH)(SCOO)(H)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	N(CC[6]HH)(SCOO)(H)	104.6130	0.000	1	104.6130	0.000	1	105.3935	0.267	6	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:F-1:	S(CF3)(NFS)(O)2	C(SNOO)(F)3	N(SCOO)2(F)	S(CF3)(NFS)(O)2	C(SNOO)(F)3	N(SCOO)2(F)	101.1021	3.723	2	101.1021	13.864	2	101.1021	13.864	2	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:F-1:F-1:F-1:	S-4:S-4:H-1:	S(CF3)(NHS)(O)2	C(SNOO)(F)3	N(SCOO)(SNOO)(H)	S(CF3)(NHS)(O)2	C(SNOO)(F)3	N(SCOO)(SNOO)(H)	102.7630	0.000	1	102.7630	0.000	1	102.7630	0.000	1	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CCHH)(SCOO)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(CCHH)(SCOO)(H)	107.6866	0.640	10	107.6866	0.409	10	107.6866	0.409	10	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-4:H-1:	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(SCOO)(CC3)(H)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	N(SCOO)(CC3)(H)	107.3150	0.000	1	107.3150	0.000	1	107.3150	0.000	1	106.0755	5.769	20	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCH)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCH)	106.7630	0.000	1	106.7630	0.000	1	106.2545	0.517	2	106.2545	0.517	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCN)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(SCOO)(CH3)(CCN)	105.7460	0.000	1	105.7460	0.000	1	106.2545	0.517	2	106.2545	0.517	2	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CCCH)(CCHH)(SCOO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CCCH)(CCHH)(SCOO)	107.8570	0.000	1	107.8570	0.000	1	107.5652	1.595	4	107.7152	3.317	6	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[6]HH)(CCHH)(SCOO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[6]HH)(CCHH)(SCOO)	106.1120	0.000	1	106.1120	0.000	1	107.5652	1.595	4	107.7152	3.317	6	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[6a]HH)2(SCOO)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CC[6a]HH)2(SCOO)	108.1460	1.383	2	108.1460	1.913	2	107.5652	1.595	4	107.7152	3.317	6	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:C-4:	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CCHH)(SCOO)(CH3)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	N(CCHH)(SCOO)(CH3)	110.4160	0.000	1	110.4160	0.000	1	110.4160	0.000	1	107.7152	3.317	6	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:H-1:H-1:H-1:	C-4:S-4:S-4:	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	C(SNOO)(H)3	N(CC[6a]HH)(SCOO)2	105.6140	0.000	1	105.6140	0.000	1	105.6140	0.000	1	107.7152	3.317	6	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:P-4:F-1:F-1:	S-4:H-1:H-1:	S(CFFP)(NHH)(O)2	C(SNOO)(PO3)(F)2	N(SCOO)(H)2	S(CFFP)(NHH)(O)2	C(SNOO)(PO3)(F)2	N(SCOO)(H)2	107.2500	0.000	1	107.2500	0.000	1	107.2500	0.000	1	107.2500	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	C-4:S-4:H-1:H-1:	S-4:C-4:H-1:	S(CCHH)(NCH)(O)2	C(CC[6a]HH)(SNOO)(H)2	N(SCOO)(CH3)(H)	S(CCHH)(NCH)(O)2	C(CC[6a]HH)(SNOO)(H)2	N(SCOO)(CH3)(H)	107.6930	0.000	1	107.6930	0.000	1	107.6930	0.000	1	107.0563	0.451	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:1:	C-4:N-3:O-1:O-1:	C[5]-4:S-4:H-1:H-1:	C-4:S-4:H-1:	S(CC[5]HH)(NCH)(O)2	C(C[5]C[5]N[5]H)(SNOO)(H)2	N(CCCH)(SCOO)(H)	S(CC[5]HH)(NCH)(O)2	C(C[5]C[5]N[5]H)(SNOO)(H)2	N(CCCH)(SCOO)(H)	106.7380	0.542	2	106.7380	0.293	2	106.7380	0.293	2	107.0563	0.451	3	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C-4:S-4:H-1:H-1:	C-4:C-4:S-4:	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	N(CCHH)2(SCOO)	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	N(CCHH)2(SCOO)	109.0630	0.000	1	109.0630	0.000	1	109.0630	0.000	1	107.2175	1.552	4	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:C-4:S-4:	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(CCHH)2(SCOO)	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	N(CCHH)2(SCOO)	106.8280	0.000	1	106.8280	0.000	1	106.8280	0.000	1	107.2175	1.552	4	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:1:1:	4:4:4:	C-4:N-3:O-1:O-1:	C[6]-4:S-4:H-1:H-1:	S-4:C-4:C-4:	S(CC[6]HH)(NCC)(O)2	C(C[6]C[6]2O)(SNOO)(H)2	N(SCOO)(CH3)2	S(CC[6]HH)(NCC)(O)2	C(C[6]C[6]2O)(SNOO)(H)2	N(SCOO)(CH3)2	106.4895	0.194	2	106.4895	0.038	2	106.4895	0.038	2	107.2175	1.552	4	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:H-1:H-1:	S(CC3)(NHH)(O)2	C(SNOO)(CH3)3	N(SCOO)(H)2	S(CC3)(NHH)(O)2	C(SNOO)(CH3)3	N(SCOO)(H)2	109.6520	0.000	1	109.6520	0.000	1	109.6520	0.000	1	109.6520	0.000	1	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CCCH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CCCH)(SCOO)(H)	107.1208	1.794	8	107.1208	3.219	8	107.3193	3.373	15	107.3193	3.373	15	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[5]HH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[5]HH)(SCOO)(H)	106.7590	2.694	2	106.7590	7.258	2	107.3193	3.373	15	107.3193	3.373	15	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6]CH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6]CH)(SCOO)(H)	109.9730	0.000	1	109.9730	0.000	1	107.3193	3.373	15	107.3193	3.373	15	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]CP)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]CP)(SCOO)(H)	106.4850	0.000	1	106.4850	0.000	1	107.3193	3.373	15	107.3193	3.373	15	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]SiH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]SiH)(SCOO)(H)	106.4385	0.408	2	106.4385	0.166	2	107.3193	3.373	15	107.3193	3.373	15	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:1:1:	4:4:4:4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:C-4:C-4:C-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]SnH)(SCOO)(H)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)3	N(CC[6a]SnH)(SCOO)(H)	109.9710	0.000	1	109.9710	0.000	1	107.3193	3.373	15	107.3193	3.373	15	106.5325	3.291	108	106.5325	3.291	108
952	490	956	0:SP3_SP3_SP3	S	C	N	4:3:2:2:	4:4:1:1:	4:4:1:	C-4:N-3:N-2:N-2:	S-4:S-4:H-1:H-1:	S-4:C-4:H-1:	S(CHHS)(NCH)(NC)2	C(SN3)2(H)2	N(SCNN)(CC3)(H)	S(CHHS)(NCH)(NC)2	C(SN3)2(H)2	N(SCNN)(CC3)(H)	105.8360	0.021	2	105.8360	0.000	2	105.8360	0.000	2	105.8360	0.000	2	106.5325	3.291	108	106.5325	3.291	108
952	490	983	0:SP3_SP1_SP3	S	C	C	4:2:1:1:	4:4:4:4:	4:2:	C-4:C-2:O-1:O-1:	S-4:C-4:C-4:C-4:	S-4:C-2:	S(CC3)(CC)(O)2	C(SCOO)(CH3)3	C(SCOO)(CS)	S(CC3)(CC)(O)2	C(SCOO)(CH3)3	C(SCOO)(CS)	103.2220	0.000	1	103.2220	0.000	1	103.2220	0.000	1	103.2220	0.000	1	103.2220	0.000	1	103.2220	0.000	1
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	2:2:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	S[5]-2:S[5]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO){2|N<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	100.7890	0.000	1	100.7890	0.000	1	100.7890	0.000	1	100.7890	0.000	1	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]O)2(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]O)2(SC[6a]OO){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO){2|H<1>,3|C<3>}	103.1580	0.000	1	103.1580	0.000	1	102.6773	4.446	3	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]H)(C[5]N[5]H)(SC[6a]OO){1|Rh<5>,1|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO){2|H<1>,3|C<3>}	102.4370	2.923	2	102.4370	8.545	2	102.6773	4.446	3	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.1475	0.095	2	103.1475	0.009	2	103.5049	0.538	8	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.5910	0.041	2	103.5910	0.002	2	103.5049	0.538	8	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.0200	0.000	1	104.4100	0.744	2	103.5049	0.538	8	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.8000	0.000	1	104.4100	0.744	2	103.5049	0.538	8	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.8710	0.549	2	102.8710	0.301	2	103.5049	0.538	8	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.3760	0.000	1	101.3760	0.000	1	101.3760	0.000	1	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5,6])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5,6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6890	0.000	1	107.6890	0.000	1	107.6890	0.000	1	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C[6])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]C[6])(SC[6a]OO){2|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7900	0.000	1	105.7900	0.000	1	105.7900	0.000	1	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.6726	0.790	5	103.6726	0.624	5	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.6800	0.000	1	104.6800	0.000	1	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0660	0.000	1	105.9805	0.015	2	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8950	0.000	1	105.9805	0.015	2	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	103.6900	0.000	1	103.6900	0.000	1	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2530	0.000	1	103.8348	0.457	5	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2690	0.549	2	103.8348	0.457	5	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.4620	0.000	1	103.8348	0.457	5	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.9210	0.000	1	103.8348	0.457	5	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.1600	0.000	1	103.1600	0.000	1	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.3440	0.058	2	103.3440	0.003	2	103.9833	0.936	17	103.8272	1.921	31	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2100	0.000	1	104.2100	0.000	1	104.2100	0.000	1	105.7840	4.955	2	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]C)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]C)(SC[6a]OO)(O[5]C[5]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	105.7840	4.955	2	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.3110	0.000	1	105.3110	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0750	0.000	1	106.0750	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8605	0.115	2	104.8605	0.013	2	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.7440	0.000	1	102.7440	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5310	0.000	1	107.2825	0.124	2	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0340	0.000	1	107.2825	0.124	2	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4790	0.000	1	105.4790	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	109.8790	0.000	1	109.8790	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8010	0.000	1	107.8010	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4170	0.000	1	105.4170	0.000	1	106.0902	3.592	11	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7215	0.561	2	106.7215	0.314	2	106.2253	0.896	3	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2330	0.000	1	105.2330	0.000	1	106.2253	0.896	3	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5950	0.000	1	107.5950	0.000	1	109.1910	5.094	2	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	110.7870	0.000	1	110.7870	0.000	1	109.1910	5.094	2	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7540	0.000	1	107.7540	0.000	1	106.8845	1.512	2	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0150	0.000	1	106.0150	0.000	1	106.8845	1.512	2	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.3410	0.000	1	105.3410	0.000	1	105.7957	0.400	3	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0230	0.700	2	106.0230	0.490	2	105.7957	0.400	3	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[3,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]2C[5])(SC[6a]OO){1|O<1>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.6030	0.000	1	105.6030	0.000	1	105.6030	0.000	1	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[4,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3350	0.000	1	107.0795	0.131	2	107.0795	0.131	2	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[4,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[4,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]C[4]F)(SC[6a]OO){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8240	0.000	1	107.0795	0.131	2	107.0795	0.131	2	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]O[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]O[5]H)(SC[6a]OO){1|H<1>,2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.0340	0.000	1	105.0340	0.000	1	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5100	0.000	1	106.7635	0.837	4	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0470	0.000	1	106.7635	0.837	4	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2485	1.159	2	106.7635	0.837	4	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7850	0.000	1	106.7850	0.000	1	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3147	0.110	3	107.3147	0.012	3	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(SC[6a]OO){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.5950	0.000	1	103.5950	0.000	1	106.4412	1.715	10	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7760	0.000	1	107.2875	0.477	2	106.5892	3.290	4	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7990	0.000	1	107.2875	0.477	2	106.5892	3.290	4	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]N)(SC[6a]OO){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.9620	0.000	1	103.9620	0.000	1	106.5892	3.290	4	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8200	0.000	1	107.8200	0.000	1	106.5892	3.290	4	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6220	0.000	1	106.6220	0.000	1	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0530	0.000	1	107.0530	0.000	1	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4320	0.000	2	106.4320	0.000	2	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1190	0.000	1	107.1190	0.000	1	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,1|H<1>,1|O<2>}	106.6980	0.000	1	106.6980	0.000	1	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|B<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1890	0.000	1	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.9750	0.000	1	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9493	0.914	6	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8560	0.000	1	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4420	0.000	1	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5440	0.000	1	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|C<4>}	107.8355	0.009	2	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8590	0.939	2	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1450	0.000	1	106.8272	1.706	16	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1010	0.000	1	107.3085	0.086	2	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C[6]H)(SC[6a]OO){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5160	0.000	1	107.3085	0.086	2	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4200	0.000	1	106.9220	2.214	3	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4440	0.000	1	106.9220	2.214	3	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9020	0.000	1	106.9220	2.214	3	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|N<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1540	0.740	2	107.1540	0.547	2	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9660	0.000	1	106.9660	0.000	1	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4545	0.525	2	107.4545	0.276	2	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6000	0.000	1	106.6000	0.000	1	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1920	0.000	1	105.9163	0.160	3	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7785	0.453	2	105.9163	0.160	3	106.8196	1.023	36	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5])(C[5,5]C[5]3)(SC[6a]OO){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.1300	0.000	1	104.1300	0.000	1	104.1300	0.000	1	106.6050	1.820	75	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:2:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S[5]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0830	0.000	1	107.0830	0.000	1	107.7550	0.903	2	107.7550	0.903	2	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:2:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S[5]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]S[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4270	0.000	1	108.4270	0.000	1	107.7550	0.903	2	107.7550	0.903	2	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:2:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	S(C[6a]C[6a]N[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	106.1970	0.000	1	106.1970	0.000	1	106.1970	0.000	1	106.1970	0.000	1	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]S)(SC[6a]OO){3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SN[5]OO){2|H<1>,3|C<3>}	104.9370	0.000	1	104.9370	0.000	1	104.9370	0.000	1	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.7800	0.000	1	104.7800	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]N)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.6620	0.000	1	105.6620	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4030	0.000	1	104.6615	1.100	2	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.9200	0.000	1	104.6615	1.100	2	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.5580	0.000	1	104.5580	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4160	0.000	1	105.4160	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.6020	0.000	1	103.6020	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.5000	0.000	1	105.5000	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8390	0.000	1	106.8390	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.7490	0.545	4	104.7490	0.297	4	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1680	0.000	1	106.1680	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.5170	0.724	3	104.5170	0.524	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2540	0.000	1	105.2540	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7900	0.000	1	105.7900	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4810	0.000	1	105.4810	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1310	0.000	1	107.1310	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.1064	0.626	8	105.1064	0.392	8	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.7900	0.000	1	104.7900	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.1733	0.635	6	105.1733	0.403	6	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2810	0.000	1	104.2810	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0650	0.000	1	107.0650	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8460	0.000	1	104.8460	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3360	0.000	1	107.3360	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.0400	0.000	1	104.1765	1.303	4	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.1950	0.000	1	104.1765	1.303	4	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.6570	0.000	1	104.1765	1.303	4	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.8140	0.000	1	104.1765	1.303	4	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8805	0.172	2	104.8805	0.030	2	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7110	1.245	2	105.2929	1.624	15	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.3787	0.168	3	105.2929	1.624	15	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4836	1.411	10	105.2929	1.624	15	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7240	0.000	1	107.7240	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6650	0.000	1	106.6650	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.0080	0.000	1	108.2667	2.149	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.2140	0.000	1	108.2667	2.149	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5780	0.000	1	108.2667	2.149	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6220	0.000	1	106.3095	0.195	2	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9970	0.000	1	106.3095	0.195	2	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.4390	0.000	1	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8390	0.000	1	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.6373	0.379	3	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.3240	0.803	3	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7750	0.000	1	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8623	1.605	3	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.6820	0.000	1	105.0928	1.178	13	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2600	0.000	1	106.2600	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO){2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2030	0.000	1	104.2030	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1860	0.000	1	105.6880	1.684	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.9390	0.044	2	105.6880	1.684	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.0090	0.000	1	105.0090	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|F<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4170	0.000	1	105.4170	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8325	0.604	4	104.8968	0.295	5	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.1540	0.000	1	104.8968	0.295	5	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9960	0.000	1	107.9960	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0385	0.590	2	104.9747	3.570	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.8470	0.000	1	104.9747	3.570	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3220	0.000	1	106.3220	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|Pd<4>,1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.7120	0.000	1	101.7120	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4120	0.000	1	105.4120	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7200	0.000	1	106.7200	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9030	0.000	1	105.9030	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.3150	0.000	1	104.3150	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8100	0.000	1	105.7043	0.039	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.6515	0.248	2	105.7043	0.039	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.9740	0.000	1	103.9740	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2250	0.000	1	107.2250	0.000	1	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]N[5a]C[5]H)(C[5]C[5]H)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1790	0.984	3	106.1790	0.968	3	105.3579	1.535	111	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,6]C[3,5,5,6]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[3,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,6]C[3,5,5,6]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8180	0.000	1	107.8180	0.000	1	107.8180	0.000	1	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[6a]N[3])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[6a]N[3])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1510	0.000	1	106.1510	0.000	1	106.1510	0.000	1	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>,4|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0660	0.000	1	108.0660	0.000	1	106.7655	10.196	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,4|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4220	0.000	1	105.2045	20.705	2	106.7655	10.196	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5,6]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.9870	0.000	1	105.2045	20.705	2	106.7655	10.196	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5870	0.000	1	108.5870	0.000	1	106.7655	10.196	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	108.3070	0.000	1	108.3070	0.000	1	107.1465	2.694	2	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,5,6]C[5,5,6]C[5,6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9860	0.000	1	105.9860	0.000	1	107.1465	2.694	2	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8890	0.000	1	105.8890	0.000	1	106.7512	0.652	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7080	0.000	1	107.7080	0.000	1	106.7512	0.652	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0870	0.000	1	107.0870	0.000	1	106.7512	0.652	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3210	0.000	1	106.3210	0.000	1	106.7512	0.652	4	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO){2|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5850	0.000	1	106.5850	0.000	1	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8820	0.000	1	106.8820	0.000	1	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]N)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.3740	0.000	1	104.3740	0.000	1	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9160	0.000	1	107.9160	0.000	1	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2920	0.000	1	106.2920	0.000	1	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(SC[6a]OO){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9180	0.000	1	105.9180	0.000	1	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1893	0.817	4	105.9935	0.805	8	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.7350	0.000	1	105.9935	0.805	8	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|N<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.0800	0.000	1	105.9935	0.805	8	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9140	0.000	1	105.9935	0.805	8	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4620	0.000	1	105.9935	0.805	8	106.1368	0.993	14	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8210	0.000	1	107.8210	0.000	1	105.6583	3.879	3	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.5770	0.861	2	104.5770	0.742	2	105.6583	3.879	3	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]H)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9380	0.000	1	107.9380	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1920	0.000	1	106.1920	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.7226	1.555	5	103.9672	2.294	6	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.1900	0.000	1	103.9672	2.294	6	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2260	0.000	1	104.0950	0.034	2	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.9640	0.000	1	104.0950	0.034	2	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO){2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3320	0.000	1	106.3320	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO){2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2530	0.000	1	106.2530	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.9290	0.000	1	104.9290	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.5250	0.000	1	105.5250	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.7140	0.000	1	104.7140	0.000	1	104.9251	2.373	15	105.5049	1.904	156	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(SC[6a]OO)(N[5]C[5]){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.7740	0.000	1	108.7740	0.000	1	108.7740	0.000	1	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(SC[6a]OO)(N[5]C[5]){1|C<4>,2|C<3>,6|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.1690	0.000	1	102.1690	0.000	1	104.2495	8.657	2	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5]){1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3300	0.000	1	106.3300	0.000	1	104.2495	8.657	2	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9050	0.000	1	108.5913	2.284	3	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.0460	0.000	1	108.5913	2.284	3	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.8230	0.000	1	108.5913	2.284	3	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9980	0.000	1	107.9980	0.000	1	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]HH)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]HH)(SC[6a]OO)(N[5]C[5]){3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5080	0.000	1	107.5080	0.000	1	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1990	0.000	1	108.1990	0.000	1	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3780	0.000	1	107.1107	3.401	4	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4560	0.000	1	107.1107	3.401	4	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8045	3.135	2	107.1107	3.401	4	107.7922	2.093	10	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	107.4066	3.998	14	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5,6]2)(O)2	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7280	0.000	1	107.7280	0.000	1	107.7280	0.000	1	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6610	0.000	1	107.6610	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9270	0.000	1	105.9270	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8150	0.000	1	107.8150	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0800	0.000	1	107.0800	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO){6|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8690	0.000	1	107.8690	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9110	0.000	1	108.9110	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4770	0.000	1	107.8660	0.149	3	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0605	0.268	2	107.8660	0.149	3	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.8170	0.000	1	107.5250	2.813	4	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6990	0.000	1	107.5250	2.813	4	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2920	0.339	2	107.5250	2.813	4	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9810	0.000	1	107.9810	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	108.6130	0.000	1	108.6130	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5490	0.000	1	108.5490	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,1|H<1>,1|N<3>}	107.4900	0.000	1	107.4900	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.1570	0.000	1	104.1570	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.0440	0.000	1	108.1690	1.531	2	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2940	0.000	1	108.1690	1.531	2	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1010	0.000	1	107.0175	0.652	6	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1760	0.000	1	107.0175	0.652	6	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9590	0.000	1	107.0175	0.652	6	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2720	0.000	1	107.0175	0.652	6	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1790	0.000	1	107.0175	0.652	6	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4180	0.000	1	107.0175	0.652	6	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7480	0.000	1	105.7480	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9360	0.000	1	106.9360	0.000	1	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO){3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9065	0.653	2	107.9065	0.426	2	107.4230	1.339	30	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[3x5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.6360	0.000	1	108.6360	0.000	1	108.6360	0.000	1	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3680	0.000	1	107.3680	0.000	1	107.2563	8.014	6	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.5510	0.000	1	105.5510	0.000	1	107.2563	8.014	6	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9323	3.889	3	106.9323	15.126	3	107.2563	8.014	6	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.8220	0.000	1	109.8220	0.000	1	107.2563	8.014	6	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO){2|C<3>,2|H<1>,5|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8100	0.000	1	107.8100	0.000	1	107.8100	0.000	1	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9100	0.000	1	107.9100	0.000	1	107.7440	3.147	7	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6810	1.829	3	107.6810	3.344	3	107.7440	3.147	7	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,7|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.9050	0.000	1	107.0325	9.053	2	107.7440	3.147	7	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<4>,7|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.1600	0.000	1	107.0325	9.053	2	107.7440	3.147	7	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.1900	0.000	1	109.1900	0.000	1	107.7440	3.147	7	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP2	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	In[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4450	0.000	1	107.4450	0.000	1	107.4450	0.000	1	107.4906	2.178	47	105.9653	3.118	329	105.9653	3.118	329
952	542	643	0:SP3_SP2_SP3	S	N[5,5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,5]OO)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,5,6]C)(C[5,5,6]C[5,6,6a]C[5,5,6]H)(SC[6a]OO){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5,5]OO){1|C<3>,2|H<1>}	109.8970	0.000	1	109.8970	0.000	1	110.4270	0.562	2	110.4270	0.562	2	110.4270	0.562	2	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,5]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,5]OO)	S(N[5,5]C[5,5,6]2)(C[6a]C[6a]2)(O)2	N[5,5](C[5,5,6]C[5,6,6a]C[5,6]H)2(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5,5]OO){1|C<3>,2|H<1>}	110.9570	0.000	1	110.9570	0.000	1	110.4270	0.562	2	110.4270	0.562	2	110.4270	0.562	2	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,6]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|N<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	109.4340	0.000	1	108.3740	0.933	5	108.3740	0.933	5	108.7625	0.962	8	108.7625	0.962	8	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,6]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	108.7170	0.000	1	108.3740	0.933	5	108.3740	0.933	5	108.7625	0.962	8	108.7625	0.962	8	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,6]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	S(N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(O)2	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO){1|P<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	107.9063	0.958	3	108.3740	0.933	5	108.3740	0.933	5	108.7625	0.962	8	108.7625	0.962	8	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,6]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6]C[5]H)2(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	110.0900	0.000	1	110.0900	0.000	1	109.4100	0.496	3	108.7625	0.962	8	108.7625	0.962	8	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,6]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	109.4560	0.000	1	109.4560	0.000	1	109.4100	0.496	3	108.7625	0.962	8	108.7625	0.962	8	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5,6]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5,6]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5,6]OO)	S(N[5,6]C[5,6]2)(C[6a]C[6a]2)(O)2	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5,6]OO){1|C<3>,2|H<1>}	108.6840	0.000	1	108.6840	0.000	1	109.4100	0.496	3	108.7625	0.962	8	108.7625	0.962	8	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	2:2:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	S[5]-2:S[5]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]S[5]2)(O)2	N[5](S[5]C[5,6a])2(SC[6a]OO){2|N<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2870	0.000	1	105.2870	0.000	1	105.2870	0.000	1	105.2870	0.000	1	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.8960	0.000	1	103.8960	0.000	1	104.8115	1.676	2	105.0733	0.461	6	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(SC[6a]OO){1|P<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7270	0.000	1	105.7270	0.000	1	104.8115	1.676	2	105.0733	0.461	6	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8940	0.000	1	105.2043	0.141	4	105.2043	0.141	4	105.0733	0.461	6	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.5285	0.028	2	105.2043	0.141	4	105.2043	0.141	4	105.0733	0.461	6	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8660	0.000	1	105.2043	0.141	4	105.2043	0.141	4	105.0733	0.461	6	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-3:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.2200	0.000	1	103.2200	0.000	1	103.2200	0.000	1	103.2200	0.000	1	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:2:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	106.1075	0.647	2	106.1075	0.419	2	106.3206	0.438	5	106.3206	0.438	5	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:2:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	105.8600	0.000	1	106.4627	0.591	3	106.3206	0.438	5	106.3206	0.438	5	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:2:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	106.2000	0.000	1	106.4627	0.591	3	106.3206	0.438	5	106.3206	0.438	5	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:2:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:N[6a]-2:S-4:	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO)	S(C[6a]C[6a]N[6a])(N[5]C[5,6a]C[5])(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SN[5]OO){1|C<3>,2|H<1>}	107.3280	0.000	1	106.4627	0.591	3	106.3206	0.438	5	106.3206	0.438	5	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7300	0.000	1	106.7300	0.000	1	106.9597	0.867	6	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2310	0.245	2	107.2310	0.060	2	106.9597	0.867	6	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7770	0.000	1	106.8553	2.022	3	106.9597	0.867	6	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|I<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4670	0.000	1	106.8553	2.022	3	106.9597	0.867	6	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3220	0.000	1	106.8553	2.022	3	106.9597	0.867	6	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[4,5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]C[4,5,6]C[4])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7260	0.000	1	107.7260	0.000	1	107.7260	0.000	1	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9420	0.000	1	105.9420	0.000	1	105.9420	0.000	1	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7237	0.202	3	105.7237	0.041	3	105.9647	0.260	4	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6880	0.000	1	106.6880	0.000	1	105.9647	0.260	4	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8920	0.000	1	105.8920	0.000	1	106.0974	1.397	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4708	0.492	5	105.4708	0.242	5	106.0974	1.397	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9820	0.000	1	106.9820	0.000	1	106.0974	1.397	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5510	0.000	1	108.5510	0.000	1	106.0974	1.397	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5,6]C[5,5,6]2H)(SC[6a]OO){2|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3180	0.000	1	107.3180	0.000	1	107.3180	0.000	1	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	100.4480	0.000	1	100.4480	0.000	1	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9030	0.000	1	107.1337	0.634	3	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|N<4>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4780	0.000	1	107.1337	0.634	3	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0200	0.000	1	107.1337	0.634	3	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|Br<1>,1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3020	0.000	1	107.1835	2.502	2	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0650	0.000	1	107.1835	2.502	2	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1900	0.457	2	107.1900	0.209	2	106.3245	6.207	8	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.2480	0.000	1	107.8315	4.013	2	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4150	0.000	1	107.8315	4.013	2	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1960	0.000	1	107.3980	2.314	7	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.4490	0.000	1	107.3980	2.314	7	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0475	1.025	4	107.3980	2.314	7	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9510	0.000	1	107.3980	2.314	7	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5250	0.000	1	106.5250	0.000	1	107.3974	2.115	10	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3]C[5]H)(SC[6a]OO){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1930	0.000	1	106.1930	0.000	1	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2420	0.000	1	106.6715	0.369	2	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1010	0.000	1	106.6715	0.369	2	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8100	0.000	1	107.1711	0.925	7	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8033	0.584	3	107.1711	0.925	7	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|C<4>}	108.1480	0.000	1	107.1711	0.925	7	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4150	1.806	2	107.1711	0.925	7	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.6950	0.000	1	107.2204	1.525	8	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8520	0.000	1	107.2204	1.525	8	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.8810	0.000	1	107.2204	1.525	8	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7070	0.650	3	107.2204	1.525	8	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1070	1.486	2	107.2204	1.525	8	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1440	0.000	1	106.1440	0.000	1	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9793	0.578	3	106.9793	0.334	3	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8560	0.000	1	107.8560	0.000	1	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.5950	0.000	1	105.5950	0.000	1	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7020	0.000	1	106.7020	0.000	1	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6a]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8190	0.000	1	106.8190	0.000	1	106.9827	0.891	26	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5,6,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6,6]C[5,6,6]C[6,6])(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]N[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6,6]C[5,6,6]C[6,6])(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9160	0.000	1	106.9160	0.000	1	106.9160	0.000	1	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	3:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	N[5,6]-3:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]N[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.8410	3.449	2	102.8410	11.897	2	102.8410	11.897	2	106.6780	2.342	68	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:2:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:O[5]-2:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.7150	0.000	1	109.7150	0.000	1	109.7150	0.000	1	109.7150	0.000	1	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9550	0.000	1	107.9550	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.3660	0.000	1	104.3660	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0110	0.000	1	106.0110	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4450	0.000	1	105.4450	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]I)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]I)(SC[6a]OO){1|I<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.0520	0.000	1	104.0520	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]N)(SC[6a]OO){2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6860	0.000	1	106.6860	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	108.0420	0.000	2	108.0420	0.000	2	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.6800	0.000	1	105.6800	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.1630	0.000	1	104.1630	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1380	0.000	1	106.1380	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5630	0.000	1	106.5835	0.001	2	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]H)(SC[6a]OO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6040	0.000	1	106.5835	0.001	2	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.5460	0.000	1	102.5460	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]N)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.6620	0.000	1	108.6620	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|C<4>,1|H<1>}	106.4530	0.393	2	106.4530	0.155	2	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0870	0.000	1	106.0870	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|C<4>,1|H<1>}	103.8500	0.000	1	103.8500	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0340	0.000	1	106.0340	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3590	0.000	1	107.3590	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2285	0.152	2	105.2297	0.012	3	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2320	0.000	1	105.2297	0.012	3	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){1|S<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1630	0.000	1	106.1630	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5900	0.000	1	106.5900	0.000	1	105.9859	2.073	26	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[3,5,5]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[3,5,5]C[3,5]2C[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,3|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.8520	0.000	2	103.8520	0.000	2	103.8520	0.000	2	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[3x5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.7060	0.000	1	108.7060	0.000	1	108.7060	0.000	1	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|O<2>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1120	0.000	1	106.1120	0.000	1	106.4140	2.806	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.3540	0.000	1	104.3540	0.000	1	106.4140	2.806	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5950	1.137	2	107.5950	1.293	2	106.4140	2.806	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.9330	0.000	1	104.9330	0.000	1	105.6365	0.990	2	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3400	0.000	1	106.3400	0.000	1	105.6365	0.990	2	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:N[5,6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.9170	0.000	1	101.9170	0.000	1	101.9170	0.000	1	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6,6]C[5,6a])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2480	0.000	1	107.2480	0.000	1	107.2480	0.000	1	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9900	0.000	1	107.9900	0.000	1	106.8745	2.489	2	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5,6a]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6a]C[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7590	0.000	1	105.7590	0.000	1	106.8745	2.489	2	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2860	0.000	1	105.2860	0.000	1	106.6855	1.143	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5190	0.000	1	106.5190	0.000	1	106.6855	1.143	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)(SC[6a]OO){2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1400	0.000	1	107.1400	0.000	1	106.6855	1.143	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7970	0.000	1	107.7970	0.000	1	106.6855	1.143	4	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:N[5,6]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]N[5,6])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3460	0.000	1	108.3460	0.000	1	108.3460	0.000	1	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:N[5]-3:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	106.1150	2.637	45	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(SC[6a]OO)(N[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.1320	0.000	1	104.1320	0.000	1	104.1320	0.000	1	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(SC[6a]OO)(O[5]C[5]){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	100.3960	0.065	2	100.3960	0.004	2	100.3960	0.004	2	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6630	0.000	1	103.9477	22.019	4	103.9477	22.019	4	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	98.7119	0.000	1	103.9477	22.019	4	103.9477	22.019	4	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.2080	5.300	2	103.9477	22.019	4	103.9477	22.019	4	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[3]C[5]C)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[3]C[5]C)(SC[6a]OO)(N[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.7720	0.105	2	102.7720	0.011	2	106.1022	7.700	9	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4700	3.960	2	105.4700	15.680	2	106.1022	7.700	9	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2880	0.000	1	107.2610	0.001	2	106.1022	7.700	9	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2340	0.000	1	107.2610	0.001	2	106.1022	7.700	9	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.2415	0.278	2	109.2415	0.077	2	106.1022	7.700	9	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:N[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]N[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4310	0.000	1	105.4310	0.000	1	106.1022	7.700	9	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[5]CH)(SC[6a]OO)(O[5]C[5]){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	110.6765	0.822	2	110.6765	0.676	2	107.9815	19.128	4	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.0050	0.000	1	105.2865	27.654	2	107.9815	19.128	4	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:2:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5]-4:S-4:O[5]-2:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5]O[5])(C[6a]C[6a]2)(O)2	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.5680	0.000	1	105.2865	27.654	2	107.9815	19.128	4	105.3780	14.540	20	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO){1|H<1>,3|C<3>}	110.3670	0.000	1	110.3670	0.000	1	109.0780	3.323	2	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a,6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a,6a]C[6a])(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SN[5]OO){1|H<1>,3|C<3>}	107.7890	0.000	1	107.7890	0.000	1	109.0780	3.323	2	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2850	0.000	1	106.2850	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6795	0.787	2	107.8963	0.287	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(SC[6a]OO){1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1130	0.235	2	107.8963	0.287	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]CH)2(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7610	3.079	3	105.7610	9.477	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2710	0.000	1	106.2710	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){3|C<4>}	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	106.9770	0.000	2	106.9770	0.000	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5240	0.000	1	107.1644	0.255	12	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8670	0.472	5	107.1644	0.255	12	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5985	0.260	4	107.1644	0.255	12	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3,5]HH)2(SC[6a]OO){3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8600	0.451	2	107.1644	0.255	12	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7200	0.000	1	106.7200	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1980	0.000	1	107.3655	0.489	8	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6015	0.844	2	107.3655	0.489	8	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4110	0.805	2	107.3655	0.489	8	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0710	0.000	1	107.3655	0.489	8	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3150	1.352	2	107.3655	0.489	8	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[3x5]HH)(C[5]C[5,5]CH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0940	0.549	3	107.0940	0.302	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5,5]HH)(C[5]C[4,5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0960	0.000	1	106.0960	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[4,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3312	0.697	4	107.3312	0.486	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0080	0.000	1	108.0080	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0790	0.000	1	107.0790	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3600	0.000	1	107.3600	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9140	0.000	1	107.9626	1.293	9	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0669	1.044	7	107.9626	1.293	9	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2810	0.000	1	107.9626	1.293	9	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3560	0.000	1	106.3560	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7530	0.000	1	105.2297	1.828	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.1720	0.000	1	105.2297	1.828	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.7640	0.000	1	105.2297	1.828	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.6730	0.000	1	106.7087	3.234	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.7265	0.825	2	106.7087	3.234	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5940	1.319	2	107.5940	1.741	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.8240	0.000	1	109.8240	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7910	0.000	1	107.1810	0.794	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4175	0.052	2	107.1810	0.794	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0980	0.000	1	107.1810	0.794	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1690	0.000	1	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9630	0.000	1	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9160	0.000	1	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0305	0.110	2	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2259	0.817	8	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3320	0.000	1	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9760	0.322	2	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9630	0.000	1	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4455	0.496	2	107.3713	0.437	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6,6]HH)2(SC[6a]OO){2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4510	0.000	1	108.4510	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9107	1.434	6	107.4540	1.280	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6923	0.972	10	107.4540	1.280	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7463	0.909	3	107.4540	1.280	19	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0170	0.000	1	107.0170	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6140	0.000	1	106.4430	2.421	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4735	0.360	2	106.4430	2.421	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.2110	0.000	1	106.4430	2.421	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1950	0.000	1	107.1950	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2115	1.507	2	106.5430	0.824	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7640	0.574	3	106.5430	0.824	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.1300	0.000	1	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8763	0.582	12	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5238	0.911	16	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0585	0.258	2	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0270	0.424	2	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8655	0.221	2	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2250	0.397	2	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9410	0.000	1	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4165	0.709	4	107.5949	0.578	42	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]CH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4550	0.000	1	107.4550	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO){4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0130	0.000	1	108.0130	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,2|H<1>}	106.3955	2.552	2	106.3955	6.512	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5,6a]HH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5321	0.821	18	107.5321	0.675	18	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]2H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7120	0.000	2	106.7120	0.000	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.5557	0.038	3	101.5557	0.001	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.4750	0.000	1	104.4750	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9515	0.097	2	106.9515	0.009	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|C<4>,1|H<1>}	108.0520	0.000	1	108.0520	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,2|H<1>}	105.3430	0.000	1	105.3430	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	102.7145	0.271	2	102.7145	0.073	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	104.7089	3.656	7	104.7089	13.369	7	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3960	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3710	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.0540	3.384	2	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7500	1.437	2	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.2190	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0350	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|S<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.6680	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	110.2860	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8735	0.750	2	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0130	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5330	0.772	4	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1730	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6930	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2670	0.649	2	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9437	1.657	3	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|Cl<1>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9885	0.193	2	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.8740	0.000	1	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4664	0.779	20	107.5933	1.741	47	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4710	1.168	3	107.4710	1.363	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]C)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]C)2(SN[5]OO){1|C<3>,2|H<1>}	102.1000	0.014	2	102.1000	0.000	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.8630	0.000	1	109.4808	0.567	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.3533	0.868	3	109.4808	0.567	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1725	0.214	4	108.1725	0.046	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9380	0.000	1	107.9380	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8440	0.000	1	107.5607	1.057	7	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8468	0.762	6	107.5607	1.057	7	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6110	0.000	1	108.6202	0.444	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.8725	0.410	4	108.6202	0.444	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8180	0.587	2	106.8180	0.344	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9640	0.703	2	108.9640	0.494	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]O[5]CH)(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9840	0.000	1	106.9840	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4030	0.000	1	108.4030	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,1|H<1>,1|S<2>}	107.9480	0.000	1	107.9480	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	107.8000	0.000	1	107.8000	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO){1|C<3>,1|H<1>,1|N<3>}	108.7830	0.000	1	108.7830	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3130	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<2>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.9890	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7900	1.192	2	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2575	1.127	17	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2984	0.665	5	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0745	0.760	2	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6380	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5820	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9120	0.665	2	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5230	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.8900	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0240	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4670	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7871	1.061	14	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2780	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.4910	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.1130	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5280	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.8365	2.142	2	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1828	0.769	10	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8750	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4300	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.3260	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){1|Si<4>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0305	0.145	2	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4359	0.505	7	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6317	0.957	3	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4640	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5170	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5]HH)2(SC[6a]OO){4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6580	0.000	1	107.3578	0.983	84	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]C[5]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]C[5]H)2(SC[6a]OO){2|C<3>,2|N<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6315	0.346	2	107.6315	0.120	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[5a]O[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.7930	0.000	1	109.7930	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9920	0.000	2	108.7264	0.237	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.6290	0.000	1	108.7264	0.237	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,1|H<1>,1|N<3>}	107.9160	0.000	1	108.7264	0.237	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.1030	0.000	1	108.7264	0.237	5	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.4430	0.537	2	106.3748	2.006	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3065	1.503	2	106.3748	2.006	4	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2210	0.000	1	105.2965	7.407	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.3720	0.000	1	105.2965	7.407	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[5]OO){1|C<3>,2|H<1>}	107.8490	0.000	1	107.8490	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5290	0.000	1	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9250	0.000	1	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3478	0.113	5	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4790	0.000	1	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3960	0.856	2	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.3895	1.619	2	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9060	0.000	1	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.5390	0.000	1	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1610	0.017	2	107.3756	0.776	16	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SN[5]OO){1|H<1>,2|C<3>}	106.8410	0.000	1	106.8410	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3230	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8460	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.8440	1.661	3	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.1310	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1180	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.7650	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1250	0.016	2	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5740	0.922	2	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7310	0.438	2	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5105	1.836	2	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6450	0.216	2	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1930	0.407	2	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2880	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0760	0.000	1	106.8016	3.703	22	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.9840	0.000	1	107.9840	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9525	0.515	2	106.6397	0.426	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.0140	0.000	1	106.6397	0.426	3	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5780	0.000	1	107.5780	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2870	0.000	1	107.6795	0.308	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0720	0.000	1	107.6795	0.308	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0350	0.000	1	108.0350	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8975	0.220	2	106.8975	0.048	2	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O-1:O-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(C[6a]C[6a]2)(N[5]C[5]2)(O)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9770	0.000	1	108.9770	0.000	1	107.2651	2.077	430	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[3,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.4420	0.000	1	109.4420	0.000	1	109.4420	0.000	1	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[3x5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[4,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[4,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO){3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.1430	0.000	1	104.1430	0.000	1	104.1430	0.000	1	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3,5,5]O[5]C)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.9950	0.000	1	108.9950	0.000	1	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5690	0.000	1	107.5690	0.000	1	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[3x5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4955	0.559	2	108.4955	0.313	2	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4240	0.000	1	108.4240	0.000	1	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4730	0.000	1	107.3000	0.127	3	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8900	0.000	1	107.3000	0.127	3	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5370	0.000	1	107.3000	0.127	3	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3130	0.000	1	108.3130	0.000	1	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|Br<1>,1|S<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1160	0.000	1	106.5910	2.687	6	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0080	0.330	2	106.5910	2.687	6	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.4140	0.000	1	106.5910	2.687	6	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3370	0.000	1	106.5910	2.687	6	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6630	0.000	1	106.5910	2.687	6	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3255	0.630	2	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	105.3640	0.000	1	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1380	1.674	2	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1454	3.076	5	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0130	0.000	1	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8240	0.000	1	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.6263	1.066	6	107.4229	3.127	18	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.6350	0.000	1	108.6350	0.000	1	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.7350	0.000	1	109.7350	0.000	1	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.4870	0.000	1	106.0813	9.742	3	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,1|O<2>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.8785	0.323	2	106.0813	9.742	3	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,5]C[5]3)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.1570	0.735	2	107.1570	0.541	2	107.4070	2.829	40	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,4x6]C[4x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|H<1>,6|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3350	0.000	1	107.3350	0.000	1	107.0890	0.121	2	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6,6]C[5,6,6]C[6,6]C)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8430	0.000	1	106.8430	0.000	1	107.0890	0.121	2	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4020	0.000	1	108.3845	0.001	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6]H)(C[5]C[3,5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3670	0.000	1	108.3845	0.001	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	101.6350	0.000	1	101.6350	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<1>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.0320	0.000	1	107.0320	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.6720	0.000	1	102.6720	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.6890	0.000	1	106.6890	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	103.0486	1.002	5	103.0486	1.004	5	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO){2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4500	0.000	1	106.4500	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[3x6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|H<1>,5|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1557	1.891	3	108.1557	3.577	3	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.4540	0.000	1	107.4540	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.9380	0.000	1	106.4163	9.851	3	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1555	1.247	2	106.4163	9.851	3	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|O<2>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.1560	0.272	2	108.3800	1.843	3	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|N<2>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.8280	0.000	1	108.3800	1.843	3	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]OO){1|C<3>,2|H<1>}	107.9340	0.000	1	107.9340	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3722	1.270	5	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3443	0.694	3	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.7480	0.000	1	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<2>,2|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2500	0.000	1	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.3070	0.000	1	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|O<2>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.7520	2.175	2	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2690	0.000	1	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2635	0.370	2	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2968	0.521	4	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(SC[6a]OO){3|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5650	0.290	2	107.5825	0.865	22	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.0550	0.000	1	107.7995	0.131	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.5440	0.000	1	107.7995	0.131	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]CC)(SC[6a]OO){1|C<3>,1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.7100	0.000	1	108.7100	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<2>,3|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.3450	0.000	1	108.3450	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	110.1940	0.000	1	110.1940	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	107.2560	0.000	1	107.8425	0.688	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.4290	0.000	1	107.8425	0.688	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	109.8510	0.000	1	109.8510	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.9210	0.000	1	106.9210	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.1710	0.000	1	108.2245	0.006	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2780	0.000	1	108.2245	0.006	2	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2330	0.000	1	108.2330	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	102.9040	0.000	1	102.9040	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]C[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.5760	0.000	1	108.5760	0.000	1	107.1020	4.338	59	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	C[5,6]-4:P[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]C[5,6]P[5])(C[6a]C[6a]2)(O)2	N[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	106.4180	0.000	1	106.4180	0.000	1	106.4180	0.000	1	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	In[5,5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]In[5,5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[5,5]N[5,5]N[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	104.5770	0.000	1	104.5770	0.000	1	104.5770	0.000	1	107.2622	2.422	538	107.0462	2.969	687	107.0756	3.003	697
952	542	643	0:SP3_SP2_SP3	S	N[5]	C[6a]	3:3:1:1:	6:4:4:	3:3:4:	N[5]-3:C[6a]-3:O-1:O-1:	In[3x5]-6:C[5]-4:S-4:	C[6a]-3:C[6a]-3:S-4:	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[3x5]N[3x5]N[5,6]N[5]N[6]Cl)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SN[5]OO)	S(N[5]In[3x5]C[5])(C[6a]C[6a]2)(O)2	N[5](In[3x5]N[3x5]N[5,6]N[5]N[6]Cl)(C[5]C[5]HH)(SC[6a]OO){1|S<4>,2|H<1>,3|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(SN[5]OO){1|C<3>,2|H<1>}	108.2855	0.070	2	108.2855	0.005	2	108.2855	0.005	2	108.2855	0.005	2	107.0462	2.969	687	107.0756	3.003	697