952	863	901	0:SP3_SP1_SP2	S	O	N	3:1:1:1:	4:	4:	C[6a]-3:N-1:O-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(N)(O)2	O(SC[6a]NO)	N(SC[6a]OO)	S(C[6a]C[6a]2)(N)(O)2	O(SC[6a]NO)	N(SC[6a]OO)	106.9340	1.793	2	106.9340	3.216	2	106.9340	3.216	2	106.9340	3.216	2	112.3507	89.629	3	112.3507	89.629	3
952	863	901	0:SP3_SP1_SP2	S	O	N	3:4:1:1:	4:	4:	C[6a]-3:C-4:N-1:O-1:	S-4:	S-4:	S(C[6a]C[6a]2)(CCFF)(N)(O)	O(SC[6a]CN)	N(SC[6a]CO)	S(C[6a]C[6a]2)(CCFF)(N)(O)	O(SC[6a]CN)	N(SC[6a]CO)	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	112.3507	89.629	3	112.3507	89.629	3
952	863	909	0:SP3_SP2_SP2	S	O	S	2:1:1:1:	4:	3:4:	S-2:O-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(SC[6a])(O)3	O(SOOS)	S(C[6a]C[6a]2)(SO3)	S(SC[6a])(O)3	O(SOOS)	S(C[6a]C[6a]2)(SO3)	104.4098	3.148	20	104.4098	9.911	20	104.4098	9.911	20	104.4098	9.911	20	104.8251	10.979	26	104.8251	10.979	26
952	863	909	0:SP3_SP2_SP2	S	O	S	3:2:1:1:	4:	3:4:	C[6a]-3:S-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(SC[6a])(O)2	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(SC[6a])(O)2	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6a]OO)	106.2095	3.774	6	106.2095	14.242	6	106.2095	14.242	6	106.2095	14.242	6	104.8251	10.979	26	104.8251	10.979	26
952	863	909	0:SP3_SP2_SP3	S	O	S	2:1:1:1:	4:	4:2:	S-2:O-1:O-1:O-1:	S-4:	S-4:S-2:	S(SS)(O)3	O(SOOS)	S(SO3)(SS)	S(SS)(O)3	O(SOOS)	S(SO3)(SS)	105.3099	3.574	6	105.3099	12.777	6	105.3099	12.777	6	105.3099	12.777	6	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	2:1:1:1:	4:	4:4:	S-2:O-1:O-1:O-1:	S-4:	C-4:S-4:	S(SC)(O)3	O(SOOS)	S(CCHH)(SO3)	S(SC)(O)3	O(SOOS)	S(CCHH)(SO3)	104.6588	2.374	6	104.6588	5.638	6	104.6588	5.638	6	104.4877	10.890	12	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	2:1:1:1:	4:	4:4:	S-2:O-1:O-1:O-1:	S-4:	S-4:S-4:	S(SS)(O)3	O(SOOS)	S(SO3)2	S(SS)(O)3	O(SOOS)	S(SO3)2	104.3166	4.272	6	104.3166	18.249	6	104.3166	18.249	6	104.4877	10.890	12	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	2:2:1:1:	4:	4:2:	O-2:S-2:O-1:O-1:	S-4:	S-4:S-2:	S(OMn)(SS)(O)2	O(SOOS)	S(SO3)(SS)	S(OMn)(SS)(O)2	O(SOOS)	S(SO3)(SS)	104.3080	5.187	2	104.3080	26.908	2	103.9322	17.463	4	103.9322	17.463	4	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	2:2:1:1:	4:	4:2:	O-2:S-2:O-1:O-1:	S-4:	S-4:S-2:	S(OZn)(SS)(O)2	O(SOOS)	S(SO3)(SS)	S(OZn)(SS)(O)2	O(SOOS)	S(SO3)(SS)	103.5565	4.991	2	103.5565	24.915	2	103.9322	17.463	4	103.9322	17.463	4	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	2:4:1:1:	4:	4:4:	S-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(SC[6])(CH3)(O)2	O(SCOS)	S(C[6]C[6]O[6]H)(SCOO)	S(SC[6])(CH3)(O)2	O(SCOS)	S(C[6]C[6]O[6]H)(SCOO)	106.3230	4.698	2	106.3230	22.071	2	106.3230	22.071	2	106.3230	22.071	2	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	3:2:1:1:	4:	4:4:	C[6a]-3:S-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(SC)(O)2	O(SC[6a]OS)	S(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(SC)(O)2	O(SC[6a]OS)	S(CC[6a]HH)(SC[6a]OO)	106.3175	4.499	2	106.3175	20.244	2	106.3175	20.244	2	106.0050	7.103	10	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	3:2:1:1:	4:	4:4:	C[6a]-3:S-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(SC[6])(O)2	O(SC[6a]OS)	S(C[6]C[6]O[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(SC[6])(O)2	O(SC[6a]OS)	S(C[6]C[6]O[6]H)(SC[6a]OO)	105.7175	2.348	4	105.7175	5.513	4	105.7175	5.513	4	106.0050	7.103	10	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	3:2:1:1:	4:	4:4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	O(SC[6a]OS)	S(SC[6a]OO)(CF3)	S(C[6a]C[6a,6a]C[6a])(SC)(O)2	O(SC[6a]OS)	S(SC[6a]OO)(CF3)	105.8630	3.602	2	105.8630	12.974	2	106.1363	8.850	4	106.0050	7.103	10	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	3:2:1:1:	4:	4:4:	C[6a]-3:S-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(SC)(O)2	O(SC[6a]OS)	S(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(SC)(O)2	O(SC[6a]OS)	S(SC[6a]OO)(CCHH)	106.4095	3.644	2	106.4095	13.277	2	106.1363	8.850	4	106.0050	7.103	10	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	4:2:1:1:	4:	2:4:	C-4:S-2:O-1:O-1:	S-4:	S-2:S-4:	S(CH3)(SS)(O)2	O(SCOS)	S(SC[6])(SCOO)	S(CH3)(SS)(O)2	O(SCOS)	S(SC[6])(SCOO)	106.6050	4.927	2	106.6050	24.277	2	106.6050	24.277	2	106.6050	24.277	2	105.2735	10.820	38	105.2735	10.820	38
952	863	909	0:SP3_SP2_SP3	S	O	S	4:2:1:1:	4:	4:4:	C-4:S-2:O-1:O-1:	S-4:	C-4:S-4:	S(CCHH)(SC)(O)2	O(SCOS)	S(CCHH)(SCOO)	S(CCHH)(SC)(O)2	O(SCOS)	S(CCHH)(SCOO)	106.5225	5.017	2	106.5225	25.170	2	106.5225	25.170	2	106.5225	25.170	2	105.2735	10.820	38	105.2735	10.820	38
952	863	930	0:SP3_SP2_SP2	S	O	C	2:3:1:1:	4:	4:1:1:	O-2:C-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(OC[5])(CHH)(O)2	O(SCOO)	C(SO3)(H)2	S(OC[5])(CHH)(O)2	O(SCOO)	C(SO3)(H)2	110.4140	0.554	4	110.4140	0.307	4	109.9468	0.736	6	109.9468	0.736	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	2:3:1:1:	4:	4:1:1:	O-2:C-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(OC[6])(CHH)(O)2	O(SCOO)	C(SO3)(H)2	S(OC[6])(CHH)(O)2	O(SCOO)	C(SO3)(H)2	109.0125	0.370	2	109.0125	0.137	2	109.9468	0.736	6	109.9468	0.736	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:1:1:1:	4:	4:1:1:	C-3:O-1:O-1:O-1:	S-4:	S-4:F-1:F-1:	S(CFF)(O)3	O(SCOO)	C(SO3)(F)2	S(CFF)(O)3	O(SCOO)	C(SO3)(F)2	103.1198	6.550	63	103.1198	42.904	63	103.1198	42.904	63	103.1198	42.904	63	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:1:1:1:	4:	4:3:1:	C-3:F-1:O-1:O-1:	S-4:	S-4:C-3:Br-1:	S(CBrC)(F)(O)2	O(SCFO)	C(SFOO)(CCH)(Br)	S(CBrC)(F)(O)2	O(SCFO)	C(SFOO)(CCH)(Br)	110.6990	0.986	2	110.6990	0.972	2	110.6990	0.972	2	110.6990	0.972	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:1:1:1:	4:	4:3:2:	C-3:O-1:O-1:O-1:	S-4:	S-4:N-3:N-2:	S(CNN)(O)3	O(SCOO)	C(SO3)(NHH)(NN)	S(CNN)(O)3	O(SCOO)	C(SO3)(NHH)(NN)	105.2183	1.757	3	105.2183	3.086	3	105.2183	3.086	3	105.2183	3.086	3	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:2:1:1:	4:	3:4:3:	C-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(CC[6a]C)(NN[6])(O)2	O(SCNO)	C(C[6a]C[6a]2)(SNOO)(CCH)	S(CC[6a]C)(NN[6])(O)2	O(SCNO)	C(C[6a]C[6a]2)(SNOO)(CCH)	108.1185	2.228	2	108.1185	4.964	2	108.1185	4.964	2	108.1185	4.964	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:2:1:1:	4:	4:1:1:	C-3:O-2:O-1:O-1:	S-4:	S-4:F-1:F-1:	S(CFF)(OC)(O)2	O(SCOO)	C(SO3)(F)2	S(CFF)(OC)(O)2	O(SCOO)	C(SO3)(F)2	109.1455	2.312	2	109.1455	5.343	2	109.1455	5.343	2	109.1455	5.343	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C-3:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CCH)2(O)2	O(SCCO)	C(CC[5]H)(SCOO)(H)	S(CCH)2(O)2	O(SCCO)	C(CC[5]H)(SCOO)(H)	108.0150	2.140	4	108.0150	4.577	4	108.0150	4.577	4	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(CC[5a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(CC[5a]C[6a])(SC[6a]OO)(H)	107.9225	3.713	2	107.9225	13.787	2	108.1403	12.415	4	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(CC[6a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(CC[6a]N[5a])(SC[6a]OO)(H)	108.3580	4.824	2	108.3580	23.270	2	108.1403	12.415	4	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5,6a]2)(SC[6a]OO)(H)	109.1006	2.305	14	109.1006	5.314	14	108.5859	4.136	32	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	107.9649	1.663	14	107.9649	2.764	14	108.5859	4.136	32	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5]2)(SC[6a]OO)(H)	108.9240	1.393	2	108.9240	1.940	2	108.5859	4.136	32	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5]N[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[5]H)(O)2	O(SC[6a]CO)	C(C[5]C[5]N[5])(SC[6a]OO)(H)	108.9910	3.404	2	108.9910	11.587	2	108.5859	4.136	32	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[6]H)(O)2	O(SC[6a]CO)	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[6]H)(O)2	O(SC[6a]CO)	C(C[6]C[5a,6]C[6])(SC[6a]OO)(H)	108.8165	3.171	4	108.8165	10.053	4	108.9527	10.747	6	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(CC[6]H)(O)2	O(SC[6a]CO)	C(C[6]N[6]S[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(CC[6]H)(O)2	O(SC[6a]CO)	C(C[6]N[6]S[6])(SC[6a]OO)(H)	109.2250	4.832	2	109.2250	23.352	2	108.9527	10.747	6	108.5453	5.239	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:2:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-2:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC)	108.2140	1.082	2	108.2140	1.170	2	108.2140	1.170	2	107.2585	1.629	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:2:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:N-2:	S(C[6a]C[6a]2)(CC[6a]N)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(NO)	S(C[6a]C[6a]2)(CC[6a]N)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(NO)	106.3030	0.255	2	106.3030	0.065	2	106.3030	0.065	2	107.2585	1.629	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6]C)(O)2	O(SC[6a]CO)	C(C[6]C[6]2)(SC[6a]OO)(CCP)	S(C[6a]C[6a]2)(CC[6]C)(O)2	O(SC[6a]CO)	C(C[6]C[6]2)(SC[6a]OO)(CCP)	107.6785	1.637	2	107.6785	2.680	2	107.6785	2.680	2	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]H)	108.5230	0.537	2	108.5230	0.289	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]I)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]I)	107.9942	1.889	8	107.9942	3.566	8	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]Se)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]Se)	107.9675	2.751	2	107.9675	7.570	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)	108.1400	0.488	2	108.1400	0.238	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CCI)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CCI)	107.7940	2.954	2	107.7940	8.728	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Br)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Br)	107.8500	2.934	2	107.8500	8.611	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]C)	108.1320	2.577	2	108.1320	6.639	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]H)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]H)	108.6429	0.922	10	108.6429	0.850	10	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]N)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]N)	109.7500	0.065	2	109.7500	0.004	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	109.9180	0.279	2	109.9180	0.078	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Se)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Se)	107.8610	3.070	2	107.8610	9.426	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHH)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHH)	107.8770	0.656	2	107.8770	0.431	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHN)	108.8805	0.617	2	108.8805	0.381	2	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHS)	S(C[6a]C[6a]2)(CC[6a]C)(O)2	O(SC[6a]CO)	C(C[6a]C[6a]2)(SC[6a]OO)(CHS)	107.5915	0.879	4	107.5915	0.772	4	108.3213	2.173	44	108.2933	2.154	46	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:4:	C[6a]-3:C-3:O-1:O-1:	S-4:	C[3]-3:C-4:S-4:	S(C[6a]C[6a]2)(CC[3]C)(O)2	O(SC[6a]CO)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(CC[3]C)(O)2	O(SC[6a]CO)	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	107.9315	0.285	2	107.9315	0.081	2	107.9315	0.081	2	108.3445	3.932	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	3:4:4:	C[6a]-3:C-3:O-1:O-1:	S-4:	N[6]-3:S-4:S-4:	S(C[6a]C[6a]2)(CN[6]S)(O)2	O(SC[6a]CO)	C(N[6]C[6]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(CN[6]S)(O)2	O(SC[6a]CO)	C(N[6]C[6]2)(SC[6a]OO)2	108.5510	2.521	4	108.5510	6.356	4	108.5510	6.356	4	108.3445	3.932	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:2:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:S-2:C-3:	S(C[6a]C[6a]2)(CCS)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(SC[6a])(CHN)	108.8755	0.650	4	108.8755	0.422	4	108.8755	0.422	4	108.8755	0.422	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(CCH)(NCH)(O)2	O(SCNO)	C(SNOO)(CHH)(H)	S(CCH)(NCH)(O)2	O(SCNO)	C(SNOO)(CHH)(H)	107.4940	0.404	2	107.4940	0.164	2	107.4940	0.164	2	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a,6a]C[6a])(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCC)(H)	109.8620	3.106	2	109.8620	9.645	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCC)(H)	109.2565	1.983	2	109.2565	3.934	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCH)(H)	108.4640	1.080	26	108.4640	1.167	26	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCN)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCN)(H)	108.9427	2.108	4	108.9427	4.444	4	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[3]Se)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[3]Se)(H)	108.1385	3.270	2	108.1385	10.695	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6]H)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6]H)(H)	108.0950	0.608	2	108.0950	0.370	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Cl)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Cl)(H)	108.0487	3.124	6	108.0487	9.762	6	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]H)(H)	108.2244	2.525	24	108.2244	6.378	24	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]I)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]I)(H)	107.8563	3.711	4	107.8563	13.768	4	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]N)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]N)(H)	109.0927	2.539	4	109.0927	6.446	4	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]O)(H)	106.7160	2.513	2	106.7160	6.315	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]S)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]S)(H)	107.6703	3.152	6	107.6703	9.938	6	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Se)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Se)(H)	107.7982	2.755	4	107.7982	7.588	4	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CHH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CHH)(H)	108.2395	1.117	2	108.2395	1.247	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CHN)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CHN)(H)	108.9650	0.754	4	108.9650	0.568	4	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CPdH)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CPdH)(H)	109.5170	3.565	2	109.5170	12.711	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CSeC)(H)	S(C[6a]C[6a]2)(CCH)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CSeC)(H)	107.7990	3.872	2	107.7990	14.993	2	108.3432	4.734	98	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:1:	N[6]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(N[6]C[6]2)(CCH)(O)2	O(SN[6]CO)	C(SN[6]OO)(CHH)(H)	S(N[6]C[6]2)(CCH)(O)2	O(SN[6]CO)	C(SN[6]OO)(CHH)(H)	107.0200	0.837	2	107.0200	0.701	2	107.0200	0.701	2	108.3006	4.602	102	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CHO)(CN)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CHO)(CN)	107.3200	0.914	2	107.3200	0.835	2	108.3072	0.894	27	108.0963	2.566	41	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CNS)(CN)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CNS)(CN)	108.3862	0.920	25	108.3862	0.846	25	108.3072	0.894	27	108.0963	2.566	41	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:N-2:	S(C[6a]C[6a]2)(CCN)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCN)(NN)	S(C[6a]C[6a]2)(CCN)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCN)(NN)	108.0000	1.100	2	108.0000	1.211	2	107.6896	5.839	14	108.0963	2.566	41	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:2:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:N-2:	S(C[6a]C[6a]2)(CCN)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]O)(NN)	S(C[6a]C[6a]2)(CCN)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]O)(NN)	107.6379	2.602	12	107.6379	6.770	12	107.6896	5.839	14	108.0963	2.566	41	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCH)(CCO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCH)(CCO)	109.1025	0.303	4	109.1025	0.092	4	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCH)(COO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCH)(COO)	108.5482	1.724	4	108.5482	2.971	4	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]2)(CCN)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]2)(CCN)	108.2460	2.985	4	108.2460	8.911	4	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]H)(CCO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]H)(CCO)	107.0895	0.687	2	107.0895	0.471	2	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]H)(CC[6a]O)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]H)(CC[6a]O)	107.5540	0.740	6	107.5540	0.547	6	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]I)(CC[6a]O)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]I)(CC[6a]O)	106.3690	3.186	2	106.3690	10.152	2	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Se)(COO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Se)(COO)	106.5530	2.861	4	106.5530	8.187	4	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CClC)(COO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CClC)(COO)	106.7750	3.489	2	106.7750	12.172	2	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CN[6]H)(CNO)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CN[6]H)(CNO)	109.2910	0.154	2	109.2910	0.024	2	107.8057	3.934	30	107.8057	3.934	30	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]C)(CCHH)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]C)(CCHH)	107.5992	2.770	8	107.5992	7.671	8	107.6341	6.298	12	107.6341	6.298	12	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]O)(CH3)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]O)(CH3)	107.6660	3.226	2	107.6660	10.406	2	107.6341	6.298	12	107.6341	6.298	12	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:3:4:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Se)(CCHH)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CC[6a]Se)(CCHH)	107.7415	2.268	2	107.7415	5.142	2	107.6341	6.298	12	107.6341	6.298	12	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(CC[5a]CH)(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(CC[5a]CH)(SC[6a]OO)(CHN)	109.4645	0.033	2	109.4645	0.001	2	108.8847	0.450	4	108.5025	1.158	48	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(CN[5a]CH)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(CN[5a]CH)(SC[6a]OO)(CCH)	108.3050	0.076	2	108.3050	0.006	2	108.8847	0.450	4	108.5025	1.158	48	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCCH)(CCH)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCCH)(CCH)	108.5362	1.099	34	108.5362	1.207	34	108.5018	1.227	40	108.5025	1.158	48	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCHH)(CCH)	108.8465	2.399	2	108.8465	5.756	2	108.5018	1.227	40	108.5025	1.158	48	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCHH)(CHH)	S(C[6a]C[6a]2)(CCC)(O)2	O(SC[6a]CO)	C(SC[6a]OO)(CCHH)(CHH)	108.0375	0.611	4	108.0375	0.374	4	108.5018	1.227	40	108.5025	1.158	48	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:1:1:	4:	4:4:3:	C[6a]-3:C-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(CCS)(O)2	O(SC[6a]CO)	C(SC[6a]OO)2(CC[6a]H)	S(C[6a]C[6a]2)(CCS)(O)2	O(SC[6a]CO)	C(SC[6a]OO)2(CC[6a]H)	108.1268	1.170	4	108.1268	1.369	4	108.1268	1.369	4	108.5025	1.158	48	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:2:1:	4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NC)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CCC)(H)	S(C[6a]C[6a]2)(CCH)(NC)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CCC)(H)	113.1160	0.517	3	113.1160	0.267	3	112.3180	1.873	6	112.3180	1.873	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:2:1:	4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NC)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CC[6a]2)(H)	S(C[6a]C[6a]2)(CCH)(NC)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CC[6a]2)(H)	113.3450	0.000	1	113.3450	0.000	1	112.3180	1.873	6	112.3180	1.873	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:2:1:	4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NS)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CCH)(H)	S(C[6a]C[6a]2)(CCH)(NS)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CCH)(H)	110.5160	0.000	1	110.5160	0.000	1	112.3180	1.873	6	112.3180	1.873	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:2:1:	4:	4:3:1:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(CCH)(NS)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CHH)(H)	S(C[6a]C[6a]2)(CCH)(NS)(O)	O(SC[6a]CN)	C(SC[6a]NO)(CHH)(H)	110.6990	0.000	1	110.6990	0.000	1	112.3180	1.873	6	112.3180	1.873	6	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:3:2:1:	4:	4:4:3:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:Si-4:C-3:	S(C[6a]C[6a]2)(CSiC)(NS)(O)	O(SC[6a]CN)	C(SC[6a]NO)(SiC3)(CCH)	S(C[6a]C[6a]2)(CSiC)(NS)(O)	O(SC[6a]CN)	C(SC[6a]NO)(SiC3)(CCH)	109.0360	1.222	2	109.0360	1.493	2	109.0360	1.493	2	109.0360	1.493	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	2:4:4:	C-3:C-4:O-1:O-1:	S-4:	Br-2:S-4:S-4:	S(CBrS)(CF3)(O)2	O(SCCO)	C(BrC[6])(SCOO)2	S(CBrS)(CF3)(O)2	O(SCCO)	C(BrC[6])(SCOO)2	109.9905	0.539	4	109.9905	0.291	4	109.9905	0.291	4	109.9905	0.291	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:3:4:	C-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C-3:S-4:	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	C(C[6a]C[6a]2)(CC[6a]N)(SCOO)	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	C(C[6a]C[6a]2)(CC[6a]N)(SCOO)	109.7400	0.532	2	109.7400	0.283	2	109.7400	0.283	2	109.7400	0.283	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(CC[5]H)(CH3)(O)2	O(SCCO)	C(C[5]C[5,5a]C[5,6a])(SCOO)(H)	S(CC[5]H)(CH3)(O)2	O(SCCO)	C(C[5]C[5,5a]C[5,6a])(SCOO)(H)	108.0700	2.431	2	108.0700	5.910	2	109.2288	4.130	8	109.2288	4.130	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:1:	C-3:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(CC[5]H)(CH3)(O)2	O(SCCO)	C(C[5]C[5,6a]2)(SCOO)(H)	S(CC[5]H)(CH3)(O)2	O(SCCO)	C(C[5]C[5,6a]2)(SCOO)(H)	109.6150	1.971	6	109.6150	3.884	6	109.2288	4.130	8	109.2288	4.130	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:2:	C-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-2:	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	C(C[6a]C[6a]2)(SCOO)(CC)	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	C(C[6a]C[6a]2)(SCOO)(CC)	108.4095	1.700	4	108.4095	2.892	4	108.4095	2.892	4	108.4095	2.892	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:C-3:	S(CC[5]C)(CCFF)(O)2	O(SCCO)	C(C[5]N[5]O[5])(SCOO)(CCO)	S(CC[5]C)(CCFF)(O)2	O(SCCO)	C(C[5]N[5]O[5])(SCOO)(CCO)	111.0985	1.551	2	111.0985	2.405	2	108.5794	2.702	10	108.3594	1.888	22	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:C-3:	S(CC[5]C)(CH3)(O)2	O(SCCO)	C(C[5]C[5,6]S[5])(SCOO)(CCH)	S(CC[5]C)(CH3)(O)2	O(SCCO)	C(C[5]C[5,6]S[5])(SCOO)(CCH)	107.9496	0.930	8	107.9496	0.864	8	108.5794	2.702	10	108.3594	1.888	22	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	C(C[6a]C[6a,6a]C[6a])(SCOO)(CCH)	S(CC[6a]C)(CCHH)(O)2	O(SCCO)	C(C[6a]C[6a,6a]C[6a])(SCOO)(CCH)	107.0155	1.090	2	107.0155	1.187	2	108.1760	1.313	12	108.3594	1.888	22	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:3:	C-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(CC[6a]C)(CH3)(O)2	O(SCCO)	C(C[6a]C[6a]2)(SCOO)(CCH)	S(CC[6a]C)(CH3)(O)2	O(SCCO)	C(C[6a]C[6a]2)(SCOO)(CCH)	108.4081	1.055	10	108.4081	1.114	10	108.1760	1.313	12	108.3594	1.888	22	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	3:4:4:	C-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:S-4:	S(CC[6a]S)(CF3)(O)2	O(SCCO)	C(C[6a]C[6a]2)(SCOO)2	S(CC[6a]S)(CF3)(O)2	O(SCCO)	C(C[6a]C[6a]2)(SCOO)2	112.1248	2.295	4	112.1248	5.268	4	112.1248	5.268	4	112.1248	5.268	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:1:1:	4:	4:3:4:	C-3:C-4:O-1:O-1:	S-4:	P[5]-4:C-3:S-4:	S(CP[5]C)(CF3)(O)2	O(SCCO)	C(P[5]C[5,6a]C[6a]O[5])(CC[6a]N)(SCOO)	S(CP[5]C)(CF3)(O)2	O(SCCO)	C(P[5]C[5,6a]C[6a]O[5])(CC[6a]N)(SCOO)	111.4778	0.629	4	111.4778	0.395	4	111.4778	0.395	4	111.4778	0.395	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:4:1:	4:	3:4:2:	C-3:C-4:C-4:O-1:	S-4:	C[6a]-3:S-4:C-2:	S(CC[6a]C)(CH3)2(O)	O(SC3)	C(C[6a]C[6a]2)(SCCO)(CN)	S(CC[6a]C)(CH3)2(O)	O(SC3)	C(C[6a]C[6a]2)(SCCO)(CN)	117.6833	3.885	3	117.6833	15.095	3	117.2030	10.986	4	117.2030	10.986	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	3:4:4:1:	4:	3:4:2:	C-3:C-4:C-4:O-1:	S-4:	C[6a]-3:S-4:C-2:	S(CC[6a]C)(CH3)2(O)	O(SC3)	C(C[6a]C[6a]N[6a])(SCCO)(CN)	S(CC[6a]C)(CH3)2(O)	O(SC3)	C(C[6a]C[6a]N[6a])(SCCO)(CN)	115.7620	0.000	1	115.7620	0.000	1	117.2030	10.986	4	117.2030	10.986	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	3:3:4:	C-4:C-3:O-1:O-1:	S-4:	C-3:C-3:S-4:	S(CH3)(CCC)(O)2	O(SCCO)	C(CC[6a]H)(CC[6a]O)(SCOO)	S(CH3)(CCC)(O)2	O(SCCO)	C(CC[6a]H)(CC[6a]O)(SCOO)	107.6530	1.253	2	107.6530	1.570	2	107.6530	1.570	2	107.6530	1.570	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CC[5a]HH)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	S(CC[5a]HH)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	110.1570	1.315	2	110.1570	1.730	2	109.3439	1.076	14	109.3439	1.076	14	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CC[6a]HH)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	S(CC[6a]HH)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	108.9210	1.332	2	108.9210	1.775	2	109.3439	1.076	14	109.3439	1.076	14	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CHHP)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	S(CHHP)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	108.9755	1.154	4	108.9755	1.332	4	109.3439	1.076	14	109.3439	1.076	14	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	3:4:1:	C-4:C-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CHHS)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	S(CHHS)(CCH)(O)2	O(SCCO)	C(CC[6a]H)(SCOO)(H)	109.4595	0.914	6	109.4595	0.836	6	109.3439	1.076	14	109.3439	1.076	14	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	3:4:4:	C-4:C-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(CH3)(CCC)(O)2	O(SCCO)	C(CC[5a]H)(SCOO)(CH3)	S(CH3)(CCC)(O)2	O(SCCO)	C(CC[5a]H)(SCOO)(CH3)	109.0870	1.092	4	109.0870	1.192	4	109.0870	1.192	4	109.0870	1.192	4	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(CCHH)(CCH)(O)2	O(SCCO)	C(SCOO)(CCH)(H)	S(CCHH)(CCH)(O)2	O(SCCO)	C(SCOO)(CCH)(H)	107.8865	1.561	2	107.8865	2.435	2	108.5288	6.581	4	108.7043	2.940	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:3:1:	C-4:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(CH3)(CCH)(O)2	O(SCCO)	C(SCOO)(CCN)(H)	S(CH3)(CCH)(O)2	O(SCCO)	C(SCOO)(CCN)(H)	109.1710	3.957	2	109.1710	15.658	2	108.5288	6.581	4	108.7043	2.940	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:3:1:	C[6]-4:C-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6]C[6]2H)(CCH)(O)2	O(SC[6]CO)	C(SC[6]OO)(CC[6a]N)(H)	S(C[6]C[6]2H)(CCH)(O)2	O(SC[6]CO)	C(SC[6]OO)(CC[6a]N)(H)	108.8798	0.443	4	108.8798	0.197	4	108.8798	0.197	4	108.7043	2.940	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:3:2:	C-4:C-3:O-1:O-1:	S-4:	S-4:C-3:C-2:	S(CH3)(CCC)(O)2	O(SCCO)	C(SCOO)(CHN)(CN)	S(CH3)(CCC)(O)2	O(SCCO)	C(SCOO)(CHN)(CN)	108.2740	1.455	2	108.2740	2.118	2	108.2740	2.118	2	108.2740	2.118	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:3:3:	C-4:C-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(CCHH)(CCC)(O)2	O(SCCO)	C(SCOO)(CCN)(COO)	S(CCHH)(CCC)(O)2	O(SCCO)	C(SCOO)(CCN)(COO)	107.8760	1.271	2	107.8760	1.616	2	107.8760	1.616	2	107.8760	1.616	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:3:4:	C-4:C-3:O-1:O-1:	S-4:	C-4:C-3:S-4:	S(CH3)(CCC)(O)2	O(SCCO)	C(CC[6a]HO)(CC[6a]I)(SCOO)	S(CH3)(CCC)(O)2	O(SCCO)	C(CC[6a]HO)(CC[6a]I)(SCOO)	107.5085	4.508	2	107.5085	20.320	2	107.5085	20.320	2	107.5085	20.320	2	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:O-1:O-1:	S-4:	S-4:S-4:Br-1:	S(CCFF)(CBrS)(O)2	O(SCCO)	C(SCOO)2(Br)	S(CCFF)(CBrS)(O)2	O(SCCO)	C(SCOO)2(Br)	111.2375	0.571	4	111.2375	0.326	4	111.2375	0.326	4	111.5190	3.309	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:4:1:	C-4:C-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(CF3)(CHS)(O)2	O(SCCO)	C(SCOO)2(H)	S(CF3)(CHS)(O)2	O(SCCO)	C(SCOO)2(H)	111.8005	2.680	4	111.8005	7.184	4	111.8005	7.184	4	111.5190	3.309	8	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:4:4:	C-4:C-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(CF3)(CCS)(O)2	O(SCCO)	C(CC[5]HH)(SCOO)2	S(CF3)(CCS)(O)2	O(SCCO)	C(CC[5]HH)(SCOO)2	111.6104	2.596	28	111.6104	6.741	28	111.2639	7.127	108	111.2639	7.127	108	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:4:4:	C-4:C-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(CF3)(CCS)(O)2	O(SCCO)	C(CN[5]HH)(SCOO)2	S(CF3)(CCS)(O)2	O(SCCO)	C(CN[5]HH)(SCOO)2	111.2623	2.724	20	111.2623	7.422	20	111.2639	7.127	108	111.2639	7.127	108	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:1:1:	4:	4:4:4:	C-4:C-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(CF3)(CCS)(O)2	O(SCCO)	C(CN[6]HH)(SCOO)2	S(CF3)(CCS)(O)2	O(SCCO)	C(CN[6]HH)(SCOO)2	111.1027	2.714	60	111.1027	7.366	60	111.2639	7.127	108	111.2639	7.127	108	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:3:2:1:	4:	4:2:1:	C-4:C-3:O-2:O-1:	S-4:	S-4:C-2:H-1:	S(CH3)(CCH)(OLi)(O)	O(SCCO)	C(SCOO)(CN)(H)	S(CH3)(CCH)(OLi)(O)	O(SCCO)	C(SCOO)(CN)(H)	110.0550	0.000	1	110.0550	0.000	1	110.0550	0.000	1	110.0550	0.000	1	108.5513	13.205	630	108.5513	13.205	630
952	863	930	0:SP3_SP2_SP2	S	O	C	4:4:3:1:	4:	4:3:3:	C-4:C-4:C-3:O-1:	S-4:	S-4:C-3:C-3:	S(CH3)2(CCC)(O)	O(SC3)	C(SCCO)(CNO)(COO)	S(CH3)2(CCC)(O)	O(SC3)	C(SCCO)(CNO)(COO)	116.8250	0.860	2	116.8250	0.739	2	116.8250	0.739	2	116.8250	0.739	2	108.5513	13.205	630	108.5513	13.205	630
952	863	941	0:SP3_SP2_SP2	S	O	N	2:1:1:1:	4:	3:4:	N-2:O-1:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a])(O)3	O(SNOO)	N(C[6a]C[6a]2)(SO3)	S(NC[6a])(O)3	O(SNOO)	N(C[6a]C[6a]2)(SO3)	105.2907	3.271	3	105.2907	10.702	3	105.2907	10.702	3	105.2907	10.702	3	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:1:1:1:	4:	4:2:	N-2:F-1:O-1:O-1:	S-4:	S-4:N-2:	S(NN)(F)(O)2	O(SFNO)	N(SFOO)(NN)	S(NN)(F)(O)2	O(SFNO)	N(SFOO)(NN)	109.6940	4.303	2	109.6940	18.520	2	109.6940	18.520	2	109.6940	18.520	2	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:1:1:1:	4:	4:3:	N-2:F-1:F-1:O-1:	S-4:	S-4:C-3:	S(NC)(F)2(O)	O(SFFN)	N(SFFO)(CFO)	S(NC)(F)2(O)	O(SFFN)	N(SFFO)(CFO)	117.9987	0.659	3	117.9987	0.434	3	117.9987	0.434	3	117.9987	0.434	3	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:1:1:1:	4:	4:4:	N-2:F-1:O-1:O-1:	S-4:	S-4:S-4:	S(NS)(F)(O)2	O(SFNO)	N(SFOO)2	S(NS)(F)(O)2	O(SFNO)	N(SFOO)2	111.4878	4.931	12	111.4878	24.317	12	111.4878	24.317	12	110.3795	25.085	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:1:1:1:	4:	4:4:	N-2:O-1:O-1:O-1:	S-4:	C[6]-4:S-4:	S(NC[6])(O)3	O(SNOO)	N(C[6]C[6]2H)(SO3)	S(NC[6])(O)3	O(SNOO)	N(C[6]C[6]2H)(SO3)	105.9460	2.236	3	105.9460	4.998	3	105.9460	4.998	3	110.3795	25.085	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	3:4:	N-2:O-2:O-1:O-1:	S-4:	C-3:S-4:	S(NC)(OC)(O)2	O(SNOO)	N(CC[6a]C[4])(SO3)	S(NC)(OC)(O)2	O(SNOO)	N(CC[6a]C[4])(SO3)	107.2990	1.483	8	107.2990	2.200	8	107.2990	2.200	8	108.0325	5.900	10	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	3:4:	N-2:O-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(NC[5])(OC)(O)2	O(SNOO)	N(C[5]C[3,5]N[5])(SO3)	S(NC[5])(OC)(O)2	O(SNOO)	N(C[5]C[3,5]N[5])(SO3)	110.9665	4.023	2	110.9665	16.182	2	110.9665	16.182	2	108.0325	5.900	10	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:1:	O-2:N-2:O-1:O-1:	S-4:	S-4:H-1:	S(OC[6a])(NH)(O)2	O(SNOO)	N(SO3)(H)	S(OC[6a])(NH)(O)2	O(SNOO)	N(SO3)(H)	109.5250	1.185	4	109.5250	1.405	4	109.5250	1.405	4	109.5250	1.405	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:2:	N-2:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(NN)2(O)2	O(SNNO)	N(SNOO)(NN)	S(NN)2(O)2	O(SNNO)	N(SNOO)(NN)	107.0405	4.314	8	107.0405	18.610	8	107.0405	18.610	8	107.0405	18.610	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:3:	N-2:O-2:O-1:O-1:	S-4:	S-4:C-3:	S(NC)(OC)(O)2	O(SNOO)	N(SO3)(CCC)	S(NC)(OC)(O)2	O(SNOO)	N(SO3)(CCC)	108.9240	2.178	2	108.9240	4.743	2	108.9240	4.743	2	108.5258	7.948	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:3:	O-2:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(OC[6a])(NC)(O)2	O(SNOO)	N(SO3)(CCS)	S(OC[6a])(NC)(O)2	O(SNOO)	N(SO3)(CCS)	108.1275	4.297	2	108.1275	18.465	2	108.1275	18.465	2	108.5258	7.948	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:4:	N-2:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC)2(O)2	O(SNNO)	N(CCHH)(SNOO)	S(NC)2(O)2	O(SNNO)	N(CCHH)(SNOO)	106.4535	1.957	2	106.4535	3.828	2	106.4535	3.828	2	108.1004	2.463	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:4:	N-2:O-2:O-1:O-1:	S-4:	C-4:S-4:	S(NC)(OC)(O)2	O(SNOO)	N(CC[6a]CH)(SO3)	S(NC)(OC)(O)2	O(SNOO)	N(CC[6a]CH)(SO3)	108.2790	1.840	2	108.2790	3.385	2	108.2790	3.385	2	108.1004	2.463	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:2:1:1:	4:	4:4:	N-2:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(NC[6])(OC)(O)2	O(SNOO)	N(C[6]C[6,6a]C[6]H)(SO3)	S(NC[6])(OC)(O)2	O(SNOO)	N(C[6]C[6,6a]C[6]H)(SO3)	108.8345	0.892	4	108.8345	0.795	4	108.8345	0.795	4	108.1004	2.463	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:	S(NC[5])(CC3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[5])(SCOO)	S(NC[5])(CC3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[5])(SCOO)	108.9230	0.198	2	108.9230	0.039	2	108.9230	0.039	2	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:	S(NC[6])(CC3)(O)2	O(SCNO)	N(C[6]C[6,6a]C[6])(SCOO)	S(NC[6])(CC3)(O)2	O(SCNO)	N(C[6]C[6,6a]C[6])(SCOO)	110.5853	1.855	4	110.5853	3.441	4	110.7939	14.793	8	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:	S(NC[6])(CF3)(O)2	O(SCNO)	N(C[6]C[6]2)(SCOO)	S(NC[6])(CF3)(O)2	O(SCNO)	N(C[6]C[6]2)(SCOO)	113.0005	7.103	2	113.0005	50.451	2	110.7939	14.793	8	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:	S(NC[6])(CH3)(O)2	O(SCNO)	N(C[6]C[6]2)(SCOO)	S(NC[6])(CH3)(O)2	O(SCNO)	N(C[6]C[6]2)(SCOO)	109.0045	5.144	2	109.0045	26.463	2	110.7939	14.793	8	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a])(CCFF)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CCFF)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	113.8880	4.622	2	113.8880	21.360	2	110.1738	18.779	16	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a])(CCHH)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CCHH)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	107.2632	1.946	6	107.2632	3.786	6	110.1738	18.779	16	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a])(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	112.7420	4.561	6	112.7420	20.800	6	110.1738	18.779	16	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a])(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	S(NC[6a])(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)	107.4870	2.229	2	107.4870	4.968	2	110.1738	18.779	16	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	3:4:	N-2:C-4:O-1:O-1:	S-4:	N[6]-3:S-4:	S(NN[6])(CF3)(O)2	O(SCNO)	N(N[6]C[6]2)(SCOO)	S(NN[6])(CF3)(O)2	O(SCNO)	N(N[6]C[6]2)(SCOO)	111.6735	5.283	4	111.6735	27.907	4	111.6735	27.907	4	110.4557	16.614	30	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	4:4:	N-2:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:	S(NC[6])(CCHH)(O)2	O(SCNO)	N(C[6]C[6]O[6]H)(SCOO)	S(NC[6])(CCHH)(O)2	O(SCNO)	N(C[6]C[6]O[6]H)(SCOO)	106.7735	0.151	2	106.7735	0.023	2	106.7735	0.023	2	108.7030	6.658	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:1:1:	4:	4:4:	N-2:C-4:O-1:O-1:	S-4:	P[5]-4:S-4:	S(NP[5])(CH3)(O)2	O(SCNO)	N(P[5]C[6a]C[5]2)(SCOO)	S(NP[5])(CH3)(O)2	O(SCNO)	N(P[5]C[6a]C[5]2)(SCOO)	110.6325	2.249	2	110.6325	5.059	2	110.6325	5.059	2	108.7030	6.658	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:2:1:	4:	4:4:	O-2:C-4:N-2:O-1:	S-4:	S-4:S-4:	S(OC[6a])(CF3)(NS)(O)	O(SCNO)	N(SCOO)2	S(OC[6a])(CF3)(NS)(O)	O(SCNO)	N(SCOO)2	123.3100	0.000	1	123.3100	0.000	1	123.3100	0.000	1	123.3100	0.000	1	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	2:4:4:1:	4:	3:4:	N-2:C-4:C-4:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a])(CH3)2(O)	O(SCCN)	N(C[6a]C[6a]2)(SCCO)	S(NC[6a])(CH3)2(O)	O(SCCN)	N(C[6a]C[6a]2)(SCCO)	120.8650	0.000	1	120.8650	0.000	1	120.8650	0.000	1	120.8650	0.000	1	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C-3:N-2:O-1:O-1:	S-4:	N[6]-3:S-4:	S(CC[6a]C)(NN[6])(O)2	O(SCNO)	N(N[6]C[6]2)(SCOO)	S(CC[6a]C)(NN[6])(O)2	O(SCNO)	N(N[6]C[6]2)(SCOO)	106.9045	1.125	2	106.9045	1.266	2	106.9045	1.266	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[5a]-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)	S(C[5a]C[5a]S[5a])(NC[6a])(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)	106.6105	1.281	2	106.6105	1.640	2	106.6105	1.640	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C-3:S-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[5a]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[5a]N[6])(SC[6a]OO)	108.7255	4.980	2	108.7255	24.802	2	108.7255	24.802	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[4,6]-3:S-4:	S(C[6a]C[6a]2)(NC[4,6])(O)2	O(SC[6a]NO)	N(C[4,6]C[4,6,6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4,6])(O)2	O(SC[6a]NO)	N(C[4,6]C[4,6,6]2)(SC[6a]OO)	109.4513	3.107	4	109.4513	9.655	4	109.4513	9.655	4	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[4]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	O(SC[6a]NO)	N(C[4]C[4]2)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(NC[4])(O)2	O(SC[6a]NO)	N(C[4]C[4]2)(SC[6a]OO)	112.0680	0.464	2	112.0680	0.215	2	109.6917	9.973	12	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[4]-3:S-4:	S(C[6a]C[6a]2)(NC[4])(O)2	O(SC[6a]NO)	N(C[4]C[4,5]C[4])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4])(O)2	O(SC[6a]NO)	N(C[4]C[4,5]C[4])(SC[6a]OO)	109.2705	4.122	2	109.2705	16.989	2	109.6917	9.973	12	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[4]-3:S-4:	S(C[6a]C[6a]2)(NC[4])(O)2	O(SC[6a]NO)	N(C[4]C[4]N[4])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4])(O)2	O(SC[6a]NO)	N(C[4]C[4]N[4])(SC[6a]OO)	109.2030	3.358	8	109.2030	11.277	8	109.6917	9.973	12	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]S[5])(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]S[5])(SC[6a]OO)	110.0320	4.352	2	110.0320	18.936	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[3,5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[3,5]N[5])(SC[6a]OO)	111.4204	2.513	12	111.4204	6.316	12	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[4,5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[4,5]N[5])(SC[6a]OO)	108.8275	4.505	2	108.8275	20.295	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5]N[5])(SC[6a]OO)	110.9502	3.905	12	110.9502	15.246	12	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5]O[5])(SC[6a]OO)	110.0145	0.192	2	110.0145	0.037	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5a]C[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5a]C[5])(SC[6a]OO)	111.0330	1.585	2	111.0330	2.513	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)	110.1575	1.381	2	110.1575	1.907	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]O[5])(SC[6a]OO)	107.7795	3.724	6	107.7795	13.871	6	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)	109.2188	4.834	4	109.2188	23.370	4	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5])(SC[6a]OO)	110.3883	3.255	32	110.3883	10.594	32	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]O[5])(SC[6a]OO)	107.8300	5.757	2	107.8300	33.146	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5,5]C[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5,5]C[5])(SC[6a]OO)	110.2743	2.902	18	110.2743	8.424	18	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5,5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5,5]O[5])(SC[6a]OO)	111.2625	0.056	2	111.2625	0.003	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5,6]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5,6]O[5])(SC[6a]OO)	112.2450	3.114	2	112.2450	9.698	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]2)(SC[6a]OO)	111.0072	2.715	6	111.0072	7.373	6	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]O[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]O[5])(SC[6a]OO)	108.0940	5.060	2	108.0940	25.604	2	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-3:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]S[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]N[5]S[5])(SC[6a]OO)	108.9572	3.674	190	108.9572	13.497	190	109.4505	12.724	298	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	106.2300	1.800	2	106.2300	3.241	2	108.7720	13.669	50	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	107.1640	2.348	2	107.1640	5.511	2	108.7720	13.669	50	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)	106.0863	2.034	4	106.0863	4.139	4	108.7720	13.669	50	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	109.8179	3.523	20	109.8179	12.412	20	108.7720	13.669	50	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)	106.2018	1.943	6	106.2018	3.775	6	108.7720	13.669	50	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a])(O)2	O(SC[6a]NO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)	109.6185	4.274	16	109.6185	18.265	16	108.7720	13.669	50	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[3,6]C[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[3,6]C[6])(SC[6a]OO)	109.9502	3.371	4	109.9502	11.365	4	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[3,6]O[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[3,6]O[6])(SC[6a]OO)	109.6855	2.614	6	109.6855	6.834	6	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6])(SC[6a]OO)	110.4755	1.316	2	110.4755	1.732	2	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]O[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]O[6])(SC[6a]OO)	108.3803	3.382	6	108.3803	11.440	6	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]2)(SC[6a]OO)	110.0448	4.354	20	110.0448	18.960	20	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6])(SC[6a]OO)	109.7778	4.181	104	109.7778	17.481	104	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(SC[6a]OO)	109.9705	2.213	10	109.9705	4.896	10	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]N[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]N[6]2)(SC[6a]OO)	108.8487	4.983	48	108.8487	24.833	48	109.5569	17.817	200	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)	106.1540	2.167	2	106.1540	4.694	2	107.7526	14.438	152	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)	106.8315	3.898	2	106.8315	15.197	2	107.7526	14.438	152	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)	107.3183	2.944	70	107.3183	8.668	70	107.7526	14.438	152	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)	108.0709	4.048	20	108.0709	16.386	20	107.7526	14.438	152	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]N[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a])(O)2	O(SC[6a]NO)	N(C[6a]N[6a]2)(SC[6a]OO)	108.2539	4.616	58	108.2539	21.303	58	107.7526	14.438	152	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(NN[5])(O)2	O(SC[6a]NO)	N(N[5]C[5]S[5])(SC[6a]OO)	S(C[6a]C[6a]2)(NN[5])(O)2	O(SC[6a]NO)	N(N[5]C[5]S[5])(SC[6a]OO)	108.4505	5.754	2	108.4505	33.105	2	108.4505	33.105	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	N[6]-3:S-4:	S(C[6a]C[6a]2)(NN[6])(O)2	O(SC[6a]NO)	N(N[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NN[6])(O)2	O(SC[6a]NO)	N(N[6]C[6]2)(SC[6a]OO)	108.9110	4.879	6	108.9110	23.807	6	108.9110	23.807	6	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	N[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[6a])(O)2	O(SC[6a]NO)	N(N[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NN[6a])(O)2	O(SC[6a]NO)	N(N[6a]C[6a]2)(SC[6a]OO)	109.0175	6.428	2	109.0175	41.323	2	109.0175	41.323	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S[6]-3:S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	N(S[6]C[6,6a]N[6])(SC[6a]OO)	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	N(S[6]C[6,6a]N[6])(SC[6a]OO)	110.4490	2.227	2	110.4490	4.961	2	109.7930	11.930	4	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S[6]-3:S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	N(S[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	N(S[6]C[6]2)(SC[6a]OO)	109.1370	5.395	2	109.1370	29.108	2	109.7930	11.930	4	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	Si-3:S-4:	S(C[6a]C[6a]2)(NSi)(O)2	O(SC[6a]NO)	N(SiC[6a]Ru)(SC[6a]OO)	S(C[6a]C[6a]2)(NSi)(O)2	O(SC[6a]NO)	N(SiC[6a]Ru)(SC[6a]OO)	113.1370	2.227	2	113.1370	4.961	2	113.1370	4.961	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:	N-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:	S(NC[6a]H)(NC[6a])(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)	S(NC[6a]H)(NC[6a])(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)	106.9480	3.428	2	106.9480	11.752	2	106.9480	11.752	2	109.0689	14.909	740	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:1:	C[5a]-3:N-2:O-1:O-1:	S-4:	S-4:H-1:	S(C[5a]C[5a]N[5a])(NH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)	S(C[5a]C[5a]N[5a])(NH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)	108.3400	0.071	2	108.3400	0.005	2	109.6479	6.343	10	107.7962	3.191	57	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:1:	C[5a]-3:N-2:O-1:O-1:	S-4:	S-4:H-1:	S(C[5a]N[5a]S[5a])(NH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)	S(C[5a]N[5a]S[5a])(NH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)	109.9749	2.746	8	109.9749	7.543	8	109.6479	6.343	10	107.7962	3.191	57	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:1:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:H-1:	S(C[6a]C[6a]2)(NH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)	107.4023	1.319	47	107.4023	1.739	47	107.4023	1.739	47	107.7962	3.191	57	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6]-3:N-2:O-1:O-1:	S-4:	S-4:I-2:	S(C[6]C[6]2)(NI)(O)2	O(SC[6]NO)	N(SC[6]OO)(IC[6a])	S(C[6]C[6]2)(NI)(O)2	O(SC[6]NO)	N(SC[6]OO)(IC[6a])	109.7230	4.323	2	109.7230	18.690	2	109.7230	18.690	2	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:I-2:	S(C[6a]C[6a]N[6a])(NI)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(IC[6a])	S(C[6a]C[6a]N[6a])(NI)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(IC[6a])	110.7655	6.843	2	110.7655	46.822	2	110.7655	46.822	2	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)	105.7813	2.359	18	105.7813	5.565	18	105.9111	9.500	39	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5])	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5])	106.2840	3.588	2	106.2840	12.873	2	105.9111	9.500	39	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6])	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6])	106.1585	3.260	2	106.1585	10.631	2	105.9111	9.500	39	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NN)	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NN)	105.9755	3.890	17	105.9755	15.133	17	105.9111	9.500	39	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-2:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SN)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SN)	106.1580	0.412	2	106.1580	0.169	2	106.1580	0.169	2	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	N[5]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(N[5]C[5]2)(NN)(O)2	O(SN[5]NO)	N(SN[5]OO)(NN)	S(N[5]C[5]2)(NN)(O)2	O(SN[5]NO)	N(SN[5]OO)(NN)	108.6420	4.385	4	108.6420	19.225	4	108.6420	19.225	4	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	N[5a]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(NN)	S(N[5a]C[5a,6a]N[5a])(NN)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(NN)	107.5555	3.767	2	107.5555	14.188	2	107.4545	12.475	4	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:2:	N[5a]-3:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(N[5a]C[5a]2)(NN)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(NN)	S(N[5a]C[5a]2)(NN)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(NN)	107.3535	4.816	2	107.3535	23.195	2	107.4545	12.475	4	106.5700	11.817	53	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6]C[6]2)(NC)(O)2	O(SC[6]NO)	N(SC[6]OO)(CNO)	S(C[6]C[6]2)(NC)(O)2	O(SC[6]NO)	N(SC[6]OO)(CNO)	112.4550	5.927	4	112.4550	35.132	4	112.4550	35.132	4	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)	109.6095	5.877	2	109.6095	34.536	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)	107.8632	3.660	4	107.8632	13.394	4	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCH)	108.9229	3.414	10	108.9229	11.658	10	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCN)	111.0676	2.754	53	111.0676	7.583	53	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)	108.9296	3.632	16	108.9296	13.188	16	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCS)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCS)	110.5160	3.333	2	110.5160	11.111	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)	107.9865	5.298	2	107.9865	28.073	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]C)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]C)	110.2555	4.115	2	110.2555	16.930	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]H)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]H)	108.8270	3.004	6	108.8270	9.026	6	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]N)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]N)	110.2455	3.842	8	110.2455	14.761	8	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]H)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]H)	109.0842	3.587	4	109.0842	12.869	4	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]O)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]O)	106.0500	2.225	2	106.0500	4.949	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)	109.7003	3.261	6	109.7003	10.635	6	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]H)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]H)	108.9395	4.676	2	108.9395	21.866	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]N)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]N)	109.8582	4.415	6	109.8582	19.496	6	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]O)	110.1615	4.599	4	110.1615	21.147	4	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CHN)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CHN)	110.6953	2.663	6	110.6953	7.093	6	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNN)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNN)	110.2571	4.480	40	110.2571	20.071	40	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)	108.4026	4.097	16	108.4026	16.784	16	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[5]C)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[5]C)	109.8000	6.668	2	109.8000	44.462	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[6]C)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[6]C)	111.7433	0.369	4	111.7433	0.136	4	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CSS)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CSS)	109.4071	3.699	16	109.4071	13.685	16	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]N[6a])(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]C)	S(C[6a]C[6a]N[6a])(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]C)	110.1995	1.347	2	110.1995	1.815	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]N[6a])(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)	S(C[6a]C[6a]N[6a])(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)	107.7060	4.463	2	107.7060	19.921	2	109.8982	13.122	217	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SCC)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SCC)	108.4190	3.593	4	108.4190	12.913	4	108.8576	10.939	26	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SC[6a]C)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SC[6a]C)	108.8730	3.424	18	108.8730	11.720	18	108.8576	10.939	26	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-3:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SN[5]C)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SN[5]C)	109.2267	3.375	4	109.2267	11.391	4	108.8576	10.939	26	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:Se-3:	S(C[6a]C[6a]2)(NSe)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SeC[6a]2)	S(C[6a]C[6a]2)(NSe)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SeC[6a]2)	108.9665	5.280	2	108.9665	27.878	2	108.9665	27.878	2	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:	N-3:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(NHH)(NC)(O)2	O(SNNO)	N(SNOO)(CCN)	S(NHH)(NC)(O)2	O(SNNO)	N(SNOO)(CCN)	108.0000	4.072	4	108.0000	16.581	4	108.0000	16.581	4	109.7943	13.327	253	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6]C[6]2)(NS)(O)2	O(SC[6]NO)	N(SC[6a]OO)(SC[6]OO)	S(C[6]C[6]2)(NS)(O)2	O(SC[6]NO)	N(SC[6a]OO)(SC[6]OO)	108.2160	3.264	2	108.2160	10.654	2	108.2160	10.654	2	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a,6a]C[6a])(NC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)	107.7360	0.123	2	107.7360	0.015	2	107.1877	2.407	16	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)	107.0932	1.455	10	107.0932	2.116	10	107.1877	2.407	16	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[6a]CP)(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[6a]CP)(SC[6a]OO)	106.9780	3.485	2	106.9780	12.143	2	107.1877	2.407	16	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)	107.3215	2.023	2	107.3215	4.093	2	107.1877	2.407	16	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[3x6]-4:S-4:	S(C[6a]C[6a]2)(NC[3x6])(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3x6])(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)	107.7357	2.278	6	107.7357	5.191	6	107.7357	5.191	6	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[4,6]-4:S-4:	S(C[6a]C[6a]2)(NC[4,6])(O)2	O(SC[6a]NO)	N(C[4,6]C[4,6,6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4,6])(O)2	O(SC[6a]NO)	N(C[4,6]C[4,6,6]2H)(SC[6a]OO)	106.5890	0.912	2	106.5890	0.832	2	106.5890	0.832	2	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5]C[5]H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,5]C[5]H)(SC[6a]OO)	107.1520	1.362	2	107.1520	1.855	2	107.5030	1.943	6	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[5]-4:S-4:	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5])(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)	107.6785	1.580	4	107.6785	2.496	4	107.5030	1.943	6	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)	106.9872	1.235	6	106.9872	1.525	6	107.3528	2.433	22	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]2C)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]2C)(SC[6a]OO)	107.5030	1.840	10	107.5030	3.384	10	107.3528	2.433	22	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)	108.0553	0.444	4	108.0553	0.197	4	107.3528	2.433	22	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]N[5a,6]C[5,6]H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6])(O)2	O(SC[6a]NO)	N(C[6]N[5a,6]C[5,6]H)(SC[6a]OO)	106.2935	2.679	2	106.2935	7.178	2	107.3528	2.433	22	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	N[6]-4:S-4:	S(C[6a]C[6a]2)(NN[6])(O)2	O(SC[6a]NO)	N(N[6]C[6]2C)(SC[6a]OO)	S(C[6a]C[6a]2)(NN[6])(O)2	O(SC[6a]NO)	N(N[6]C[6]2C)(SC[6a]OO)	109.5040	6.580	4	109.5040	43.296	4	109.5040	43.296	4	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	P[3x6]-4:S-4:	S(C[6a]C[6a]2)(NP[3x6])(O)2	O(SC[6a]NO)	N(P[3x6]N[6,6]3)(SC[6a]OO)	S(C[6a]C[6a]2)(NP[3x6])(O)2	O(SC[6a]NO)	N(P[3x6]N[6,6]3)(SC[6a]OO)	112.3095	0.404	2	112.3095	0.163	2	112.3095	0.163	2	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	P[5]-4:S-4:	S(C[6a]C[6a]2)(NP[5])(O)2	O(SC[6a]NO)	N(P[5]C[5,6a]2C[6a])(SC[6a]OO)	S(C[6a]C[6a]2)(NP[5])(O)2	O(SC[6a]NO)	N(P[5]C[5,6a]2C[6a])(SC[6a]OO)	109.4300	3.999	2	109.4300	15.995	2	109.4300	15.995	2	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)	107.0837	1.917	4	107.0837	3.674	4	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)	106.6284	1.099	34	106.6284	1.208	34	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)	106.7934	1.352	16	106.7934	1.828	16	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)	107.3290	2.034	2	107.3290	4.136	2	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]CH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]CH)	106.7250	0.683	2	106.7250	0.467	2	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)	107.0400	2.352	2	107.0400	5.531	2	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(NC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)	106.2910	0.468	2	106.2910	0.219	2	106.7285	1.490	62	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:N-4:	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC3)	S(C[6a]C[6a]2)(NN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC3)	109.6277	6.590	4	109.6277	43.427	4	109.6277	43.427	4	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:P-4:	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(PC[6a]3)	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(PC[6a]3)	111.0097	3.568	4	111.0097	12.728	4	111.5221	10.230	10	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:P-4:	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(PNNO)	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(PNNO)	113.7095	1.018	2	113.7095	1.035	2	111.5221	10.230	10	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:P-4:	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(PO3)	S(C[6a]C[6a]2)(NP)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(PO3)	110.9408	3.691	4	110.9408	13.626	4	111.5221	10.230	10	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]2N)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]2N)(SC[6a]OO)	110.0550	4.682	2	110.0550	21.925	2	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]CN)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]CN)(SC[6a]OO)	111.1965	1.573	2	111.1965	2.475	2	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]CO)(SC[6a]OO)	108.3403	2.904	16	108.3403	8.433	16	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]NO)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]NO)(SC[6a]OO)	108.9772	4.290	6	108.9772	18.403	6	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]N[3]O)(SC[6a]OO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]N[3]O)(SC[6a]OO)	108.6088	3.279	4	108.6088	10.752	4	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SC[6]OO)	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SC[6]OO)	107.9575	3.169	2	107.9575	10.040	2	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2	S(C[6a]C[6a]2)(NS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2	108.9423	3.998	32	108.9423	15.987	32	108.8487	12.716	64	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	C[6a]-3:N-2:O-1:O-1:	S-4:	S[6]-4:S-4:	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	N(S[6]C[6]2O)(SC[6a]OO)	S(C[6a]C[6a]2)(NS[6])(O)2	O(SC[6a]NO)	N(S[6]C[6]2O)(SC[6a]OO)	108.4940	4.342	2	108.4940	18.850	2	108.4940	18.850	2	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	N-3:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(NCC)(NC)(O)2	O(SNNO)	N(CC[6a]CH)(SNOO)	S(NCC)(NC)(O)2	O(SNNO)	N(CC[6a]CH)(SNOO)	105.8975	2.040	2	105.8975	4.162	2	106.9145	16.257	4	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:	N-3:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(NHH)(NC)(O)2	O(SNNO)	N(CC[3x3,4,3x5,14x6]HH)(SNOO)	S(NHH)(NC)(O)2	O(SNNO)	N(CC[3x3,4,3x5,14x6]HH)(SNOO)	107.9315	6.362	2	107.9315	40.473	2	106.9145	16.257	4	107.9863	8.814	208	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:2:1:	4:	4:3:	C[6a]-3:N-2:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(NC)2(O)	O(SC[6a]NN)	N(SC[6a]NO)(CC[6a]N)	S(C[6a]C[6a]2)(NC)2(O)	O(SC[6a]NN)	N(SC[6a]NO)(CC[6a]N)	116.8494	3.901	8	116.8494	15.221	8	116.8494	15.221	8	116.8494	15.221	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:4:1:	4:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:	C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	O(SC[6a]CN)	N(C[6a]C[6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	O(SC[6a]CN)	N(C[6a]C[6a]2)(SC[6a]CO)	116.4270	0.000	1	116.4270	0.000	1	116.4270	0.000	1	119.2070	2.875	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:4:1:	4:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:	N[5]-3:S-4:	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	O(SC[6a]CN)	N(N[5]C[5]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	O(SC[6a]CN)	N(N[5]C[5]2)(SC[6a]CO)	120.6820	0.103	4	120.6820	0.011	4	120.6820	0.011	4	119.2070	2.875	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:4:1:	4:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:	N[6a]-3:S-4:	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	O(SC[6a]CN)	N(N[6a]C[6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NN[6a])(CC3)(O)	O(SC[6a]CN)	N(N[6a]C[6a]2)(SC[6a]CO)	118.4115	0.235	2	118.4115	0.055	2	118.4115	0.055	2	119.2070	2.875	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:2:4:1:	4:	3:4:	C[6a]-3:N-2:C-4:O-1:	S-4:	S[5]-3:S-4:	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	O(SC[6a]CN)	N(S[5]C[5,6a]2)(SC[6a]CO)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	O(SC[6a]CN)	N(S[5]C[5,6a]2)(SC[6a]CO)	117.6780	0.000	1	117.6780	0.000	1	117.6780	0.000	1	119.2070	2.875	8	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CCH)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CCH)	121.7660	0.000	1	121.7660	0.000	1	120.7097	1.323	4	120.9784	1.353	5	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CCN)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CCN)	120.8020	0.000	1	120.8020	0.000	1	120.7097	1.323	4	120.9784	1.353	5	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CCO)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CCO)	119.0900	0.000	1	119.0900	0.000	1	120.7097	1.323	4	120.9784	1.353	5	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:3:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CNO)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CNO)	121.1810	0.000	1	121.1810	0.000	1	120.7097	1.323	4	120.9784	1.353	5	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:3:	C[6a]-3:N[6]-3:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	O(SC[6a]N[6]N)	N(SC[6a]N[6]O)(CCH)	S(C[6a]C[6a]2)(N[6]C[6]2)(NC)(O)	O(SC[6a]N[6]N)	N(SC[6a]N[6]O)(CCH)	122.0530	0.000	1	122.0530	0.000	1	122.0530	0.000	1	120.9784	1.353	5	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CCH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CH3)	S(C[6a]C[6a]2)(CCH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CH3)	120.2987	0.760	4	120.2987	0.578	4	120.2987	0.578	4	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CCH)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CCH)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	119.9420	0.683	2	119.9420	0.467	2	119.2380	0.886	4	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:C-3:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CSiC)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CSiC)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	118.5340	0.458	2	118.5340	0.210	2	119.2380	0.886	4	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(CC[6a]2H)(SC[6a]2O)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(CC[6a]2H)(SC[6a]2O)	123.6970	0.000	1	123.6970	0.000	1	123.6170	0.013	2	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	C-4:S-4:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(CC[6a]CH)(SC[6a]2O)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(CC[6a]CH)(SC[6a]2O)	123.5370	0.000	1	123.5370	0.000	1	123.6170	0.013	2	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:C[6a]-3:N-2:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CC[6a]3)	S(C[6a]C[6a]2)2(NC)(O)	O(SC[6a]2N)	N(SC[6a]2O)(CC[6a]3)	123.0750	0.000	1	123.0750	0.000	1	123.0750	0.000	1	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:N-3:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	O(SC[6a]NN)	N(SC[6a]NO)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	O(SC[6a]NN)	N(SC[6a]NO)(SC[6a]OO)	120.4700	0.075	2	120.4700	0.006	2	120.6270	0.077	3	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:N-3:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	O(SC[6a]NN)	N(SC[6a]NO)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	O(SC[6a]NN)	N(SC[6a]NO)(SC[6a]OO)	120.9410	0.000	1	120.9410	0.000	1	120.6270	0.077	3	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:3:2:1:	4:	4:4:	C[6a]-3:N[3]-3:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	O(SC[6a]N[3]N)	N(SC[6a]N[3]O)(SC[6a]OO)	S(C[6a]C[6a]2)(N[3]C[3]2)(NS)(O)	O(SC[6a]N[3]N)	N(SC[6a]N[3]O)(SC[6a]OO)	119.2815	0.586	2	119.2815	0.344	2	119.2815	0.344	2	120.5563	2.698	16	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	3:4:	C[6a]-3:C-4:N-2:O-1:	S-4:	C-3:S-4:	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(CC[6a]C[5])(SC[6a]CO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(CC[6a]C[5])(SC[6a]CO)	111.4690	0.433	2	111.4690	0.187	2	111.4690	0.187	2	111.4690	0.187	2	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:1:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:H-1:	S(C[6a]C[6a]2)(CCFF)(NH)(O)	O(SC[6a]CN)	N(SC[6a]CO)(H)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	O(SC[6a]CN)	N(SC[6a]CO)(H)	122.7450	0.000	1	122.7450	0.000	1	122.7450	0.000	1	122.7450	0.000	1	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:2:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:C-2:	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CN)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CN)	118.9560	0.000	4	118.9560	0.000	4	118.9560	0.000	4	118.9560	0.000	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCN)	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCN)	117.9080	0.000	1	117.9080	0.000	1	118.8173	0.670	3	118.7740	0.454	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCO)	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCO)	119.4960	0.000	1	119.4960	0.000	1	118.8173	0.670	3	118.7740	0.454	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:C-3:	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CC[6a]C)	S(C[6a]C[6a]2)(CH3)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CC[6a]C)	119.0480	0.000	1	119.0480	0.000	1	118.8173	0.670	3	118.7740	0.454	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:3:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:S-3:	S(C[6a]C[6a]2)(CH3)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]O)	S(C[6a]C[6a]2)(CH3)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]O)	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	118.7740	0.454	4	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:4:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCCH)	122.0350	0.000	1	122.0350	0.000	1	121.2810	1.770	3	120.9370	0.983	7	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:4:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:C-4:	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCCH)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	O(SC[6a]CN)	N(SC[6a]CO)(CCCH)	120.9040	1.639	2	120.9040	2.687	2	121.2810	1.770	3	120.9370	0.983	7	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:4:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CCFH)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	120.3457	0.449	3	120.3457	0.201	3	120.6790	0.579	4	120.9370	0.983	7	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	3:4:2:1:	4:	4:4:	C[6a]-3:C-4:N-2:O-1:	S-4:	S-4:S-4:	S(C[6a]C[6a]2)(CFFH)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	O(SC[6a]CN)	N(SC[6a]CO)(SC[6a]OO)	121.6790	0.000	1	121.6790	0.000	1	120.6790	0.579	4	120.9370	0.983	7	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	2:4:	C-4:N-2:O-1:O-1:	S-4:	Br-2:S-4:	S(CF3)(NBr)(O)2	O(SCNO)	N(BrC[6a])(SCOO)	S(CF3)(NBr)(O)2	O(SCNO)	N(BrC[6a])(SCOO)	111.1500	7.379	2	111.1500	54.455	2	111.1500	54.455	2	112.2272	23.223	6	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	2:4:	C-4:N-2:O-1:O-1:	S-4:	I-2:S-4:	S(CF3)(NI)(O)2	O(SCNO)	N(IC[6a])(SCOO)	S(CF3)(NI)(O)2	O(SCNO)	N(IC[6a])(SCOO)	112.7657	4.404	4	112.7657	19.393	4	112.7657	19.393	4	112.2272	23.223	6	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	3:4:	C-4:N-2:O-1:O-1:	S-4:	P-3:S-4:	S(CF3)(NP)(O)2	O(SCNO)	N(PC[6a]2)(SCOO)	S(CF3)(NP)(O)2	O(SCNO)	N(PC[6a]2)(SCOO)	113.3130	4.377	2	113.3130	19.158	2	113.3130	19.158	2	113.3130	19.158	2	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:1:	C-4:N-2:O-1:O-1:	S-4:	S-4:H-1:	S(CC[5a]HH)(NH)(O)2	O(SCNO)	N(SCOO)(H)	S(CC[5a]HH)(NH)(O)2	O(SCNO)	N(SCOO)(H)	107.7360	0.098	2	107.7360	0.010	2	107.7360	0.010	2	107.7360	0.010	2	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:2:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-2:	S(CF3)(NC)(O)2	O(SCNO)	N(SCOO)(CN)	S(CF3)(NC)(O)2	O(SCNO)	N(SCOO)(CN)	111.5670	4.766	2	111.5670	22.714	2	111.5670	22.714	2	107.3436	14.926	12	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:2:	C-4:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(CCHH)(NN)(O)2	O(SCNO)	N(SCOO)(NN)	S(CCHH)(NN)(O)2	O(SCNO)	N(SCOO)(NN)	105.6660	4.156	2	105.6660	17.275	2	107.1012	13.924	6	107.3436	14.926	12	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:2:	C-4:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(CF3)(NN)(O)2	O(SCNO)	N(SCOO)(NN)	S(CF3)(NN)(O)2	O(SCNO)	N(SCOO)(NN)	109.0935	4.668	2	109.0935	21.787	2	107.1012	13.924	6	107.3436	14.926	12	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:2:	C-4:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(CH3)(NN)(O)2	O(SCNO)	N(SCOO)(NN)	S(CH3)(NN)(O)2	O(SCNO)	N(SCOO)(NN)	106.5440	4.228	2	106.5440	17.880	2	107.1012	13.924	6	107.3436	14.926	12	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:2:	C[5]-4:N-2:O-1:O-1:	S-4:	S-4:N-2:	S(C[5]C[5]2Fe)(NN)(O)2	O(SC[5]NO)	N(SC[5]OO)(NN)	S(C[5]C[5]2Fe)(NN)(O)2	O(SC[5]NO)	N(SC[5]OO)(NN)	105.5955	2.805	4	105.5955	7.867	4	105.5955	7.867	4	107.3436	14.926	12	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:3:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(CC3)(NC)(O)2	O(SCNO)	N(SCOO)(CCO)	S(CC3)(NC)(O)2	O(SCNO)	N(SCOO)(CCO)	110.3515	2.682	4	110.3515	7.193	4	111.5213	10.285	18	111.4086	12.361	20	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:3:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(CCHH)(NC)(O)2	O(SCNO)	N(SCOO)(CSS)	S(CCHH)(NC)(O)2	O(SCNO)	N(SCOO)(CSS)	109.4920	5.052	2	109.4920	25.518	2	111.5213	10.285	18	111.4086	12.361	20	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:3:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(CF3)(NC)(O)2	O(SCNO)	N(SCOO)(CSS)	S(CF3)(NC)(O)2	O(SCNO)	N(SCOO)(CSS)	114.7635	1.010	4	114.7635	1.021	4	111.5213	10.285	18	111.4086	12.361	20	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:3:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(CH3)(NC)(O)2	O(SCNO)	N(SCOO)(CCN)	S(CH3)(NC)(O)2	O(SCNO)	N(SCOO)(CCN)	111.1780	3.621	6	111.1780	13.113	6	111.5213	10.285	18	111.4086	12.361	20	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:3:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-3:	S(CH3)(NC)(O)2	O(SCNO)	N(SCOO)(CCO)	S(CH3)(NC)(O)2	O(SCNO)	N(SCOO)(CCO)	110.4355	0.547	2	110.4355	0.299	2	111.5213	10.285	18	111.4086	12.361	20	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:3:	C-4:N-2:O-1:O-1:	S-4:	S-4:S-3:	S(CF3)(NS)(O)2	O(SCNO)	N(SCOO)(SOO)	S(CF3)(NS)(O)2	O(SCNO)	N(SCOO)(SOO)	110.3950	7.599	2	110.3950	57.738	2	110.3950	57.738	2	111.4086	12.361	20	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	As-4:S-4:	S(CF3)(NAs)(O)2	O(SCNO)	N(AsC[6a]3)(SCOO)	S(CF3)(NAs)(O)2	O(SCNO)	N(AsC[6a]3)(SCOO)	113.4885	2.333	2	113.4885	5.442	2	113.4885	5.442	2	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(CC3)(NC)(O)2	O(SCNO)	N(CC[6]CH)(SCOO)	S(CC3)(NC)(O)2	O(SCNO)	N(CC[6]CH)(SCOO)	107.2837	1.732	4	107.2837	2.999	4	108.2549	3.689	14	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(CF3)(NC)(O)2	O(SCNO)	N(CCHH)(SCOO)	S(CF3)(NC)(O)2	O(SCNO)	N(CCHH)(SCOO)	110.4880	0.943	2	110.4880	0.890	2	108.2549	3.689	14	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(CF3)(NC)(O)2	O(SCNO)	N(CC[6a]CH)(SCOO)	S(CF3)(NC)(O)2	O(SCNO)	N(CC[6a]CH)(SCOO)	109.6672	1.010	4	109.6672	1.020	4	108.2549	3.689	14	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(NC)(O)2	O(SCNO)	N(CC[6a]CH)(SCOO)	S(CH3)(NC)(O)2	O(SCNO)	N(CC[6a]CH)(SCOO)	106.6770	1.870	2	106.6770	3.495	2	108.2549	3.689	14	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	C-4:S-4:	S(CH3)(NC)(O)2	O(SCNO)	N(CC[6a]C[5]H)(SCOO)	S(CH3)(NC)(O)2	O(SCNO)	N(CC[6a]C[5]H)(SCOO)	106.7170	0.281	2	106.7170	0.079	2	108.2549	3.689	14	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	P-4:S-4:	S(CF3)(NP)(O)2	O(SCNO)	N(PC[6a]2Ni)(SCOO)	S(CF3)(NP)(O)2	O(SCNO)	N(PC[6a]2Ni)(SCOO)	114.6525	0.071	2	114.6525	0.005	2	114.1848	5.003	8	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	P-4:S-4:	S(CF3)(NP)(O)2	O(SCNO)	N(PC[6a]3)(SCOO)	S(CF3)(NP)(O)2	O(SCNO)	N(PC[6a]3)(SCOO)	113.7053	2.110	4	113.7053	4.452	4	114.1848	5.003	8	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	P-4:S-4:	S(CF3)(NP)(O)2	O(SCNO)	N(PNiCC)(SCOO)	S(CF3)(NP)(O)2	O(SCNO)	N(PNiCC)(SCOO)	114.6760	4.452	2	114.6760	19.820	2	114.1848	5.003	8	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(CC[6a]HH)(NC)(O)2	O(SCNO)	N(SCOO)(CH3)	S(CC[6a]HH)(NC)(O)2	O(SCNO)	N(SCOO)(CH3)	107.6705	2.128	2	107.6705	4.527	2	107.2490	1.754	4	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	S-4:C-4:	S(CH3)(NC)(O)2	O(SCNO)	N(SCOO)(CH3)	S(CH3)(NC)(O)2	O(SCNO)	N(SCOO)(CH3)	106.8275	0.155	2	106.8275	0.024	2	107.2490	1.754	4	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(CCFF)(NS)(O)2	O(SCNO)	N(SCOO)2	S(CCFF)(NS)(O)2	O(SCNO)	N(SCOO)2	112.0507	4.860	4	112.0507	23.617	4	112.3904	18.191	968	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(CF3)(NS)(O)2	O(SCNO)	N(SCOO)2	S(CF3)(NS)(O)2	O(SCNO)	N(SCOO)2	112.5054	4.257	924	112.5054	18.121	924	112.3904	18.191	968	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:1:1:	4:	4:4:	C-4:N-2:O-1:O-1:	S-4:	S-4:S-4:	S(CH3)(NS)(O)2	O(SCNO)	N(SCOO)2	S(CH3)(NS)(O)2	O(SCNO)	N(SCOO)2	109.7675	3.601	40	109.7675	12.969	40	112.3904	18.191	968	112.3283	18.144	996	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:3:	C-4:N-2:O-2:O-1:	S-4:	S-4:C-3:	S(CH3)(NC)(OC)(O)	O(SCNO)	N(SCOO)(CCH)	S(CH3)(NC)(OC)(O)	O(SCNO)	N(SCOO)(CCH)	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OCu)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OCu)(NS)(O)	O(SCNO)	N(SCOO)2	116.1060	0.591	2	116.1060	0.349	2	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OIr)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OIr)(NS)(O)	O(SCNO)	N(SCOO)2	116.6090	0.000	1	116.6090	0.000	1	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OLi)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OLi)(NS)(O)	O(SCNO)	N(SCOO)2	109.5010	1.440	3	109.5010	2.074	3	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OMg)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OMg)(NS)(O)	O(SCNO)	N(SCOO)2	116.0945	3.987	4	116.0945	15.900	4	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OMn)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OMn)(NS)(O)	O(SCNO)	N(SCOO)2	111.4830	0.000	1	111.4830	0.000	1	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OPt)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OPt)(NS)(O)	O(SCNO)	N(SCOO)2	118.2830	0.000	1	118.2830	0.000	1	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:2:2:1:	4:	4:4:	C-4:O-2:N-2:O-1:	S-4:	S-4:S-4:	S(CF3)(OSm)(NS)(O)	O(SCNO)	N(SCOO)2	S(CF3)(OSm)(NS)(O)	O(SCNO)	N(SCOO)2	114.7740	4.597	3	114.7740	21.133	3	114.3860	15.190	15	114.3860	15.190	15	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:4:2:1:	4:	3:4:	C-4:C-4:N-2:O-1:	S-4:	C-3:S-4:	S(CH3)2(NC)(O)	O(SCCN)	N(CC[6a]N)(SCCO)	S(CH3)2(NC)(O)	O(SCCN)	N(CC[6a]N)(SCCO)	120.8860	0.000	1	120.8860	0.000	1	120.8860	0.000	1	120.8860	0.000	1	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:4:2:1:	4:	4:1:	C[6]-4:C[6]-4:N-2:O-1:	S-4:	S-4:H-1:	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	O(SC[6]2N)	N(SC[6]2O)(H)	S(C[6]C[6]O[6]H)(C[6]C[6]2H)(NH)(O)	O(SC[6]2N)	N(SC[6]2O)(H)	121.3730	0.000	1	121.3730	0.000	1	121.3730	0.000	1	121.3730	0.000	1	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:4:2:1:	4:	4:3:	C-4:C-4:N-2:O-1:	S-4:	S-4:C-3:	S(CH3)2(NC)(O)	O(SCCN)	N(SCCO)(CCO)	S(CH3)2(NC)(O)	O(SCCN)	N(SCCO)(CCO)	115.8030	0.000	1	115.8030	0.000	1	115.8030	0.000	1	116.5155	1.015	2	110.5842	20.158	2517	110.5842	20.158	2517
952	863	941	0:SP3_SP2_SP2	S	O	N	4:4:2:1:	4:	4:3:	C-4:C-4:N-2:O-1:	S-4:	S-4:P-3:	S(CH3)2(NP)(O)	O(SCCN)	N(SCCO)(PCl2)	S(CH3)2(NP)(O)	O(SCCN)	N(SCCO)(PCl2)	117.2280	0.000	1	117.2280	0.000	1	117.2280	0.000	1	116.5155	1.015	2	110.5842	20.158	2517	110.5842	20.158	2517
952	863	952	0:SP3_SP2_SP3	S	O	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:O-1:O-1:	S-4:	C[6a]-3:S-4:O-1:O-1:	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	O(SC[6a]OS)	S(C[6a]C[6a]2)(SC[6a]OO)(O)2	93.8473	7.609	4	93.8473	57.898	4	93.8473	57.898	4	93.8473	57.898	4	103.8213	12.094	54	103.8213	12.094	54
952	863	952	0:SP3_SP2_SP3	S	O	S	4:1:1:1:	4:	4:1:1:1:	S-4:O-1:O-1:O-1:	S-4:	S-4:O-1:O-1:O-1:	S(SO3)(O)3	O(SOOS)	S(SO3)(O)3	S(SO3)(O)3	O(SOOS)	S(SO3)(O)3	104.6192	0.875	50	104.6192	0.766	50	104.6192	0.766	50	104.6192	0.766	50	103.8213	12.094	54	103.8213	12.094	54
952	863	956	0:SP3_SP2_SP2	S	O	N	2:3:1:1:	4:	4:3:1:	O-2:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(OC[6a])(NCH)(O)2	O(SNOO)	N(SO3)(CCO)(H)	S(OC[6a])(NCH)(O)2	O(SNOO)	N(SO3)(CCO)(H)	107.8745	2.647	2	107.8745	7.005	2	108.0387	8.475	4	108.0387	8.475	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	2:3:1:1:	4:	4:3:1:	O-2:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(OC[6a])(NCH)(O)2	O(SNOO)	N(SO3)(CCS)(H)	S(OC[6a])(NCH)(O)2	O(SNOO)	N(SO3)(CCS)(H)	108.2030	4.279	2	108.2030	18.313	2	108.0387	8.475	4	108.0387	8.475	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	2:3:1:1:	4:	4:4:1:	O-2:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(OC[6a])(NCH)(O)2	O(SNOO)	N(CCCH)(SO3)(H)	S(OC[6a])(NCH)(O)2	O(SNOO)	N(CCCH)(SO3)(H)	109.4530	1.987	2	109.4530	3.948	2	109.4530	3.948	2	109.4530	3.948	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:1:1:1:	4:	3:4:1:	N-3:Cl-1:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(NCH)(Cl)(O)2	O(SClNO)	N(CC[6a]N)(SClOO)(H)	S(NCH)(Cl)(O)2	O(SClNO)	N(CC[6a]N)(SClOO)(H)	107.5180	0.529	2	107.5180	0.280	2	107.5180	0.280	2	109.4457	2.379	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:1:1:1:	4:	3:4:1:	N-3:F-1:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(F)(O)2	O(SFNO)	N(C[6a]C[6a]2)(SFOO)(H)	S(NC[6a]H)(F)(O)2	O(SFNO)	N(C[6a]C[6a]2)(SFOO)(H)	110.4095	0.396	4	110.4095	0.157	4	110.4095	0.157	4	109.4457	2.379	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	3:4:1:	N-3:N-2:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(NC[6a])(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	S(NC[6a]H)(NC[6a])(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	107.3925	4.154	2	107.3925	17.258	2	107.3925	17.258	2	107.3925	17.258	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:3:1:	N-3:O-2:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(NCH)(OC)(O)2	O(SNOO)	N(SO3)(CCC)(H)	S(NCH)(OC)(O)2	O(SNOO)	N(SO3)(CCC)(H)	107.9760	4.114	2	107.9760	16.925	2	107.9760	16.925	2	107.9760	16.925	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)(OC)(O)2	O(SNOO)	N(CCCH)(SO3)(H)	S(NCH)(OC)(O)2	O(SNOO)	N(CCCH)(SO3)(H)	109.4295	2.511	2	109.4295	6.305	2	108.6298	3.057	4	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)(OC)(O)2	O(SNOO)	N(CHHN)(SO3)(H)	S(NCH)(OC)(O)2	O(SNOO)	N(CHHN)(SO3)(H)	107.8300	0.556	2	107.8300	0.309	2	108.6298	3.057	4	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[3]-4:S-4:H-1:	S(NC[3]H)(OC)(O)2	O(SNOO)	N(C[3]C[3]2O)(SO3)(H)	S(NC[3]H)(OC)(O)2	O(SNOO)	N(C[3]C[3]2O)(SO3)(H)	107.5315	0.306	2	107.5315	0.094	2	107.5315	0.094	2	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5]2H)(SO3)(H)	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5]2H)(SO3)(H)	108.1475	2.019	2	108.1475	4.076	2	108.9135	3.158	4	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5]O[5]H)(SO3)(H)	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5]O[5]H)(SO3)(H)	109.6795	1.747	2	109.6795	3.053	2	108.9135	3.158	4	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[3,6]C[6]H)(SO3)(H)	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[3,6]C[6]H)(SO3)(H)	110.9950	5.408	2	110.9950	29.246	2	109.6098	13.335	4	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[6,6a]C[6]H)(SO3)(H)	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[6,6a]C[6]H)(SO3)(H)	108.2245	1.756	2	108.2245	3.083	2	109.6098	13.335	4	108.8339	4.980	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[5])(O)2	O(SC[6a]NO)	N(C[5]C[5,6]C[5])(C[6a]C[6a]2)(SC[6a]OO)	106.2900	0.328	8	106.2900	0.108	8	106.2900	0.108	8	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C[6a])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	106.7015	2.896	2	106.7015	8.385	2	106.7015	8.385	2	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6]N[6]S[6])(C[6a]C[6a]2)(SC[6a]OO)	106.6550	2.971	2	106.6550	8.828	2	106.6550	8.828	2	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC[6a]OO)	106.4690	3.028	2	106.4690	9.168	2	106.4998	2.740	6	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)2(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)2(SC[6a]OO)	107.0770	1.772	2	107.0770	3.140	2	106.4998	2.740	6	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]2)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)	105.9535	0.357	2	105.9535	0.128	2	106.4998	2.740	6	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:N[6]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(N[6]C[6]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]N[6])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(N[6]C[6]2)(SC[6a]OO)	103.7025	0.433	2	103.7025	0.188	2	103.7025	0.188	2	106.1718	2.412	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	O(SC[5a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	O(SC[5a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[5a]OO)(H)	106.9735	1.471	4	106.9735	2.164	4	107.0790	4.932	6	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(NC[6a]H)(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)(H)	107.2900	4.247	2	107.2900	18.036	2	107.0790	4.932	6	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]C[5])(SC[6a]OO)(H)	106.9170	4.726	2	106.9170	22.338	2	107.3555	26.571	4	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5x3,5x5,20x6]O)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5x3,5x5,20x6]O)(SC[6a]OO)(H)	107.7940	7.524	2	107.7940	56.605	2	107.3555	26.571	4	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5])(SC[6a]OO)(H)	110.0370	2.858	2	110.0370	8.169	2	110.2763	3.835	4	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]N[5]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]N[5]2)(SC[6a]OO)(H)	110.5155	1.763	2	110.5155	3.108	2	110.2763	3.835	4	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	105.7180	1.918	2	105.7180	3.677	2	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	107.7555	2.082	2	107.7555	4.337	2	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	106.7488	1.927	6	106.7488	3.712	6	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	107.4990	2.513	2	107.4990	6.315	2	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	107.3767	1.605	12	107.3767	2.577	12	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	106.4409	2.064	52	106.4409	4.262	52	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	105.3675	3.067	2	105.3675	9.405	2	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]N[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]N[5a]2)(SC[6a]OO)(H)	105.8773	1.162	4	105.8773	1.351	4	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	108.8650	4.014	2	108.8650	16.108	2	106.6412	4.072	84	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2)(SC[6a]OO)(H)	107.0353	2.407	14	107.0353	5.795	14	106.1322	8.779	42	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6])(SC[6a]OO)(H)	105.7222	2.323	14	105.7222	5.397	14	106.1322	8.779	42	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]N[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]N[6]2)(SC[6a]OO)(H)	105.6391	3.896	14	105.6391	15.175	14	106.1322	8.779	42	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.9326	2.088	10	106.9326	4.360	10	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	108.8870	5.186	2	108.8870	26.894	2	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5,6a]C[6a])(SC[6a]OO)(H)	106.8904	2.306	8	106.8904	5.317	8	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	106.4425	1.831	10	106.4425	3.354	10	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]N[6a])(SC[6a]OO)(H)	106.8388	4.000	4	106.8388	16.004	4	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	106.6617	2.978	32	106.6617	8.867	32	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	106.8550	2.147	20	106.8550	4.610	20	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.8160	2.236	512	106.8160	4.999	512	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	106.7695	3.010	32	106.7695	9.058	32	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]N[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]N[6a]2)(SC[6a]OO)(H)	106.2155	3.695	164	106.2155	13.656	164	106.6877	7.140	794	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[5,5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	O(SC[6a]NO)	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	O(SC[6a]NO)	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	105.5535	2.751	6	105.5535	7.569	6	105.5535	7.569	6	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[5,6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	O(SC[6a]NO)	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	O(SC[6a]NO)	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	106.2825	3.266	12	106.2825	10.669	12	106.2825	10.669	12	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(NCC)(NCH)(O)2	O(SNNO)	N(CC[6a]O)(SNOO)(H)	S(NCC)(NCH)(O)2	O(SNNO)	N(CC[6a]O)(SNOO)(H)	106.7575	4.061	2	106.7575	16.491	2	106.7575	16.491	2	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(NCH)(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	S(NC[6a]H)(NCH)(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	107.7502	4.061	4	107.7502	16.490	4	107.6517	14.092	6	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)2(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	S(NC[6a]H)2(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	107.4545	4.569	2	107.4545	20.872	2	107.6517	14.092	6	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:1:	N[5]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(N[5]C[5]2)(NC[6a]H)(O)2	O(SN[5]NO)	N(C[6a]C[6a]2)(SN[5]OO)(H)	S(N[5]C[5]2)(NC[6a]H)(O)2	O(SN[5]NO)	N(C[6a]C[6a]2)(SN[5]OO)(H)	106.7160	4.436	2	106.7160	19.682	2	106.7160	19.682	2	106.6736	7.097	962	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-2:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC)	105.0325	0.313	2	105.0325	0.098	2	105.0325	0.098	2	105.0325	0.098	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6]C[6]2)(NC[6a]C)(O)2	O(SC[6]NO)	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	S(C[6]C[6]2)(NC[6a]C)(O)2	O(SC[6]NO)	N(C[6a]C[6a]2)(SC[6]OO)(CC[5]H)	106.2690	0.016	2	106.2690	0.000	2	106.2690	0.000	2	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(CC[6a]O)	105.8490	0.687	2	105.8490	0.472	2	105.8490	0.472	2	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:N-3:	S(C[6a]C[6a]2)(NC[5]N)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(NHH)	S(C[6a]C[6a]2)(NC[5]N)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(NHH)	106.4025	0.094	2	106.4025	0.009	2	106.4025	0.009	2	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	106.4137	2.928	4	106.4137	8.571	4	106.2565	7.688	6	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	105.9420	3.526	2	105.9420	12.430	2	106.2565	7.688	6	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	105.7620	1.066	2	105.7620	1.137	2	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	105.6363	0.297	4	105.6363	0.088	4	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCO)	106.2034	2.360	28	106.2034	5.569	28	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[5]H)	106.1573	0.642	8	106.1573	0.412	8	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	106.5775	0.474	2	106.5775	0.225	2	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	105.9060	2.479	8	105.9060	6.147	8	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CN[5]C)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CN[5]C)	106.0810	0.041	2	106.0810	0.002	2	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CCO)	106.2835	3.560	2	106.2835	12.676	2	106.1099	3.869	56	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-3:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	105.6540	0.595	2	105.6540	0.354	2	105.6540	0.354	2	106.1149	3.666	70	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:S-4:	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)2	S(C[5a]C[5a]S[5a])(NC[6a]S)(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)2	106.0858	1.253	4	106.0858	1.571	4	106.0858	1.571	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	106.4930	0.742	2	106.4930	0.551	2	107.3098	1.662	12	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	107.8628	1.473	4	107.8628	2.169	4	107.3098	1.662	12	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	107.2135	1.313	6	107.2135	1.723	6	107.3098	1.662	12	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]C[6])(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]C[6])(SC[6a]OO)2	105.2190	1.429	4	105.2190	2.043	4	105.2190	2.043	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	106.0690	1.293	4	106.0690	1.671	4	106.0690	1.671	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	106.1590	0.327	2	106.1590	0.107	2	106.1590	0.107	2	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	106.4867	0.323	12	106.4867	0.104	12	106.4198	0.144	14	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	106.0180	0.584	2	106.0180	0.341	2	106.4198	0.144	14	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	106.3660	0.212	4	106.3660	0.045	4	106.3587	0.166	6	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	106.3440	0.834	2	106.3440	0.696	2	106.3587	0.166	6	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	106.5015	1.164	6	106.5015	1.356	6	106.3735	0.723	31	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	106.0240	0.191	2	106.0240	0.036	2	106.3735	0.723	31	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	106.4030	0.317	2	106.4030	0.100	2	106.3735	0.723	31	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	106.2225	1.002	11	106.2225	1.004	11	106.3735	0.723	31	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	106.5268	0.658	10	106.5268	0.433	10	106.3735	0.723	31	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)2	105.4914	1.482	8	105.4914	2.196	8	105.4671	2.214	36	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	105.0418	2.232	4	105.0418	4.984	4	105.4671	2.214	36	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)2	105.8725	1.875	4	105.8725	3.516	4	105.4671	2.214	36	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]S[5a])(SC[6a]OO)2	105.5343	1.838	4	105.5343	3.378	4	105.4671	2.214	36	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	105.5565	1.277	8	105.5565	1.630	8	105.4671	2.214	36	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5a]S)(O)2	O(SC[6a]NO)	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	105.3299	1.387	8	105.3299	1.925	8	105.4671	2.214	36	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	107.6532	1.635	4	107.6532	2.674	4	107.0333	1.765	10	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	106.6200	1.029	6	106.6200	1.059	6	107.0333	1.765	10	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	107.5930	0.550	2	107.5930	0.303	2	107.4128	0.446	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	107.2325	0.951	2	107.2325	0.905	2	107.4128	0.446	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:B-4:S-4:	S(C[6a]C[6a]2)(NC[6a]B)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(BC[6a]2O)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]B)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(BC[6a]2O)(SC[6a]OO)	107.1795	2.494	2	107.1795	6.220	2	107.1795	6.220	2	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	107.4175	2.826	2	107.4175	7.988	2	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	106.7045	0.265	2	106.7045	0.070	2	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	107.8764	1.679	8	107.8764	2.821	8	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	106.3294	0.594	10	106.3294	0.353	10	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	106.0840	0.263	4	106.0840	0.069	4	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	106.3440	0.560	4	106.3440	0.313	4	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	106.5845	1.789	8	106.5845	3.202	8	106.7615	1.892	38	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)	107.0860	0.577	4	107.0860	0.333	4	107.0860	0.333	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	107.2048	1.446	6	107.2048	2.090	6	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	107.1490	0.866	6	107.1490	0.751	6	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	106.8179	0.774	78	106.8179	0.600	78	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	106.7717	0.300	4	106.7717	0.090	4	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	106.4332	1.781	6	106.4332	3.172	6	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	107.4530	0.079	4	107.4530	0.006	4	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	106.6025	0.657	6	106.6025	0.431	6	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	107.0275	1.634	2	107.0275	2.670	2	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	105.5870	1.032	2	105.5870	1.066	2	106.8269	0.795	114	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)2	105.9632	1.768	11	105.9632	3.127	11	106.1303	4.539	65	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NC[6a]S)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6a]S)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)2	106.1643	2.210	54	106.1643	4.885	54	106.1303	4.539	65	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[5a]-3:S-4:S-4:	S(C[6a]C[6a]2)(NN[5a]S)(O)2	O(SC[6a]NO)	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	S(C[6a]C[6a]2)(NN[5a]S)(O)2	O(SC[6a]NO)	N(N[5a]C[5a]S[5a])(SC[6a]OO)2	105.6520	3.286	4	105.6520	10.799	4	105.6520	10.799	4	106.4715	2.077	354	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	3:4:5:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:Nb-5:	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(NbN4)	S(C[6a]C[6a]2)(NC[6a]Nb)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(NbN4)	109.3800	3.298	4	109.3800	10.879	4	109.3800	10.879	4	109.3800	10.879	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:1:1:	C[5]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5]N[5]S[5])(NHH)(O)2	O(SC[5]NO)	N(SC[5]OO)(H)2	S(C[5]N[5]S[5])(NHH)(O)2	O(SC[5]NO)	N(SC[5]OO)(H)2	108.8790	0.010	2	108.8790	0.000	2	108.8790	0.000	2	107.8943	0.844	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5a]N[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	S(C[5a]N[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	108.7110	0.595	4	108.7110	0.354	4	108.7110	0.354	4	107.8943	0.844	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	107.6563	0.870	22	107.6563	0.756	22	107.6563	0.756	22	107.8943	0.844	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	105.9800	1.902	2	105.9800	3.618	2	105.8800	4.211	118	105.8800	4.211	118	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	105.8837	2.028	96	105.8837	4.114	96	105.8800	4.211	118	105.8800	4.211	118	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5])(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5])(H)	105.6012	2.038	12	105.6012	4.155	12	105.8800	4.211	118	105.8800	4.211	118	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6])(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6])(H)	106.2293	2.689	8	106.2293	7.231	8	105.8800	4.211	118	105.8800	4.211	118	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:2:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-2:S-2:	S(C[6a]C[6a]2)(NSS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SC[6a])2	S(C[6a]C[6a]2)(NSS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SC[6a])2	107.5710	1.112	2	107.5710	1.236	2	107.5710	1.236	2	107.5710	1.236	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[5a]C[5a]N[5a])(NCH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(CNO)(H)	S(C[5a]C[5a]N[5a])(NCH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(CNO)(H)	107.0236	3.333	8	107.0236	11.109	8	107.0236	11.109	8	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:B-3:H-1:	S(C[6a]C[6a]2)(NBH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(BC[6a]2)(H)	S(C[6a]C[6a]2)(NBH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(BC[6a]2)(H)	107.3385	2.805	4	107.3385	7.871	4	107.3385	7.871	4	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)(H)	106.4202	2.362	8	106.4202	5.578	8	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCH)(H)	107.0598	1.912	10	107.0598	3.656	10	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(H)	106.5026	2.839	97	106.5026	8.062	97	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCS)(H)	106.0020	4.414	2	106.0020	19.481	2	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]C)(H)	106.4515	1.608	4	106.4515	2.587	4	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)(H)	107.0580	1.481	2	107.0580	2.192	2	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]O)(H)	105.9170	3.053	2	105.9170	9.323	2	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(H)	106.6367	2.532	6	106.6367	6.413	6	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]N)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]N)(H)	110.1390	4.547	2	110.1390	20.672	2	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]O)(H)	106.7083	2.928	112	106.7083	8.572	112	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	106.9074	2.801	144	106.9074	7.847	144	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[5]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[5]O)(H)	105.9578	2.904	6	105.9578	8.434	6	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	107.4553	3.218	12	107.4553	10.353	12	106.7513	7.917	407	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NCH)(H)	105.7825	1.531	2	105.7825	2.344	2	106.0433	1.914	4	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6a]H)(H)	106.3040	1.768	2	106.3040	3.125	2	106.0433	1.914	4	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	N-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(NC[6a]H)(NCH)(O)2	O(SNNO)	N(SNOO)(CNO)(H)	S(NC[6a]H)(NCH)(O)2	O(SNNO)	N(SNOO)(CNO)(H)	106.4935	4.983	2	106.4935	24.830	2	106.4935	24.830	2	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:1:	N[5]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(N[5]C[5]2)(NCH)(O)2	O(SN[5]NO)	N(SN[5]OO)(CN[5]O)(H)	S(N[5]C[5]2)(NCH)(O)2	O(SN[5]NO)	N(SN[5]OO)(CN[5]O)(H)	107.4165	4.598	2	107.4165	21.145	2	107.4165	21.145	2	106.7572	7.916	427	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:2:	C[6]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:N-2:	S(C[6]C[6]2)(NCN)(O)2	O(SC[6]NO)	N(SC[6]OO)(CC[6a]O)(NH)	S(C[6]C[6]2)(NCN)(O)2	O(SC[6]NO)	N(SC[6]OO)(CC[6a]O)(NH)	105.6080	3.489	2	105.6080	12.172	2	105.6080	12.172	2	105.7062	2.878	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-2:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[5]C)(CC[6a])	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CN[5]C)(CC[6a])	106.0065	0.101	2	106.0065	0.010	2	106.0065	0.010	2	105.7062	2.878	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(NC)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(NC)	105.5040	1.387	2	105.5040	1.925	2	105.5040	1.925	2	105.7062	2.878	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)(CCO)	106.9742	2.744	4	106.9742	7.532	4	106.6185	6.011	8	106.6691	7.354	12	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(CCO)	106.2627	2.481	4	106.2627	6.157	4	106.6185	6.011	8	106.6691	7.354	12	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:N-3:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(NHH)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(NHH)	106.7703	3.594	4	106.7703	12.919	4	106.7703	12.919	4	106.6691	7.354	12	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	O(SC[6a]NO)	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[4])(O)2	O(SC[6a]NO)	N(C[4]N[4,5]C[4]H)(C[6a]C[6a]2)(SC[6a]OO)	106.4095	0.713	4	106.4095	0.509	4	106.4095	0.509	4	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(SC[6a]OO)	106.4030	2.548	2	106.4030	6.494	2	106.7575	2.662	4	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:C[6a]-3:S-4:	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C[6])(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(SC[6a]OO)	107.1120	0.994	2	107.1120	0.988	2	106.7575	2.662	4	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]O)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]O)(CCHH)	107.0545	4.086	2	107.0545	16.698	2	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]H)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]H)(CCHH)	106.5842	0.753	4	106.5842	0.567	4	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)(CCCH)	106.7300	0.618	2	106.7300	0.382	2	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]H)(CCHH)	106.5320	0.617	2	106.5320	0.380	2	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]O)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]O)(CH3)	107.1360	4.630	2	107.1360	21.438	2	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]C)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]C)(CCHH)	106.9055	1.155	2	106.9055	1.333	2	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(CCHH)	106.4455	1.282	4	106.4455	1.644	4	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNiC)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNiC)(CH3)	107.5750	0.745	2	107.5750	0.555	2	106.7993	2.623	20	106.7376	2.217	28	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	107.4490	1.939	2	107.4490	3.759	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	106.8060	0.796	2	106.8060	0.634	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5]C[6]H)(SC[6a]OO)(H)	108.0835	0.011	2	108.0835	0.000	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]CH)(SC[6a]OO)(H)	106.2887	2.905	4	106.2887	8.437	4	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	107.2335	1.735	4	107.2335	3.009	4	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2C)(SC[6a]OO)(H)	106.6185	3.561	4	106.6185	12.679	4	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(H)	106.9345	1.568	2	106.9345	2.458	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)	106.7110	3.411	2	106.7110	11.635	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)	106.9567	1.675	58	106.9567	2.804	58	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	106.1258	1.232	20	106.1258	1.517	20	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	106.9215	1.654	2	106.9215	2.735	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	107.2280	1.526	6	107.2280	2.328	6	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HP)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HP)(SC[6a]OO)(H)	106.3255	1.114	6	106.3255	1.240	6	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)	106.5310	3.181	2	106.5310	10.116	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]S[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]S[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	107.5420	1.631	2	107.5420	2.659	2	106.7953	2.848	118	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	107.8691	2.264	20	107.8691	5.125	20	107.8691	5.125	20	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	106.2320	1.181	2	106.2320	1.394	2	106.2428	4.390	8	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4]2C)(SC[6a]OO)(H)	106.2463	2.422	6	106.2463	5.867	6	106.2428	4.390	8	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	107.0150	0.000	1	107.0150	0.000	1	106.9304	3.503	27	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	106.7120	3.257	2	106.7120	10.608	2	106.9304	3.503	27	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	107.0438	3.588	4	107.0438	12.875	4	106.9304	3.503	27	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	107.0464	1.495	18	107.0464	2.235	18	106.9304	3.503	27	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	105.8360	1.025	2	105.8360	1.051	2	106.9304	3.503	27	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	107.7585	3.260	2	107.7585	10.631	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	107.1790	3.370	2	107.1790	11.357	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	107.4065	1.275	2	107.4065	1.625	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6]C[6]C)(SC[6a]OO)(H)	107.1260	2.850	2	107.1260	8.120	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	106.5820	2.478	2	106.5820	6.139	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]N[6,6]H)(SC[6a]OO)(H)	106.3155	2.140	2	106.3155	4.581	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	108.3945	2.893	4	108.3945	8.370	4	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	107.4377	1.201	24	107.4377	1.443	24	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6a]C[6]2)(SC[6a]OO)(H)	106.7295	0.899	2	106.7295	0.808	2	107.3876	2.699	42	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	P-4:S-4:H-1:	S(C[6a]C[6a]2)(NHP)(O)2	O(SC[6a]NO)	N(PC[6a]2Ir)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NHP)(O)2	O(SC[6a]NO)	N(PC[6a]2Ir)(SC[6a]OO)(H)	106.3455	1.650	2	106.3455	2.721	2	106.0173	3.360	4	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	P-4:S-4:H-1:	S(C[6a]C[6a]2)(NHP)(O)2	O(SC[6a]NO)	N(PC[6a]CO)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NHP)(O)2	O(SC[6a]NO)	N(PC[6a]CO)(SC[6a]OO)(H)	105.6890	2.632	2	105.6890	6.927	2	106.0173	3.360	4	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	107.9295	1.713	6	107.9295	2.933	6	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(H)	107.8872	2.212	22	107.8872	4.892	22	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	107.0605	1.158	84	107.0605	1.340	84	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	107.2239	1.242	56	107.2239	1.543	56	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHP)(H)	106.9663	0.293	4	106.9663	0.086	4	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]CH)(H)	107.1977	1.332	4	107.1977	1.774	4	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(H)	106.6665	1.372	4	106.6665	1.882	4	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(H)	107.0535	1.435	2	107.0535	2.058	2	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HP)(H)	107.0430	0.980	2	107.0430	0.960	2	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]2H)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]2H)(H)	105.9685	4.058	2	105.9685	16.468	2	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(H)	106.9290	2.273	4	106.9290	5.167	4	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CHHN)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CHHN)(H)	106.5391	0.925	8	106.5391	0.855	8	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CSiCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CSiCH)(H)	105.9410	1.045	2	105.9410	1.092	2	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	107.7065	0.286	2	107.7065	0.082	2	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	107.5420	1.103	2	107.5420	1.217	2	107.1793	1.948	204	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(H)	105.0965	4.652	2	105.0965	21.642	2	105.0965	21.642	2	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCC)(NCH)(O)2	O(SNNO)	N(CCHH)(SNOO)(H)	S(NCC)(NCH)(O)2	O(SNNO)	N(CCHH)(SNOO)(H)	107.5215	2.416	2	107.5215	5.838	2	106.9137	1.673	8	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)2(O)2	O(SNNO)	N(CCCH)(SNOO)(H)	S(NCH)2(O)2	O(SNNO)	N(CCCH)(SNOO)(H)	107.4270	0.093	2	107.4270	0.009	2	106.9137	1.673	8	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)2(O)2	O(SNNO)	N(CC[6a]HH)(SNOO)(H)	S(NCH)2(O)2	O(SNNO)	N(CC[6a]HH)(SNOO)(H)	106.3533	1.055	4	106.3533	1.114	4	106.9137	1.673	8	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(NHS)2(O)2	O(SNNO)	N(SCOO)(SNOO)(H)	S(NHS)2(O)2	O(SNNO)	N(SCOO)(SNOO)(H)	107.2567	2.189	3	107.2567	4.793	3	107.2567	4.793	3	107.0699	2.663	436	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(NC)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(NC)	106.2205	1.418	2	106.2205	2.010	2	106.2205	2.010	2	105.9150	2.606	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(NC)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(NC)	105.7908	1.173	4	105.7908	1.377	4	105.5200	1.278	6	105.9150	2.606	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:N-2:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(NO)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(NO)	104.9785	1.175	2	104.9785	1.379	2	105.5200	1.278	6	105.9150	2.606	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:S-2:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(SN)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(SN)	107.7380	1.509	4	107.7380	2.277	4	107.7380	2.277	4	105.9150	2.606	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-2:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC)	105.2234	1.514	8	105.2234	2.291	8	105.2234	2.291	8	105.9150	2.606	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[5a]N[5a]S[5a])(NCC)(O)2	O(SC[5a]NO)	N(CC[6a]HH)(SC[5a]OO)(COO)	S(C[5a]N[5a]S[5a])(NCC)(O)2	O(SC[5a]NO)	N(CC[6a]HH)(SC[5a]OO)(COO)	108.3600	4.149	2	108.3600	17.217	2	108.3600	17.217	2	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(COO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(COO)	107.0285	3.658	2	107.0285	13.380	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(COO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(COO)	106.3260	3.678	2	106.3260	13.530	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCC)	105.7494	0.801	8	105.7494	0.641	8	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	106.7385	0.149	2	106.7385	0.022	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCC)	106.2946	0.467	8	106.2946	0.218	8	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCF)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCF)	105.5595	0.762	4	105.5595	0.580	4	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCH)	106.5831	0.634	8	106.5831	0.402	8	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCN)	106.9235	2.853	4	106.9235	8.139	4	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCO)	106.2941	2.028	14	106.2941	4.114	14	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	105.7200	0.922	2	105.7200	0.850	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	106.8445	1.143	4	106.8445	1.308	4	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	106.4830	2.608	2	106.4830	6.801	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	108.4725	1.702	2	108.4725	2.897	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	106.6955	0.233	2	106.6955	0.054	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	106.8650	0.249	2	106.8650	0.062	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CClC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CClC)	105.6970	0.117	2	105.6970	0.014	2	106.3896	2.250	68	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(CCO)	106.8710	3.777	2	106.8710	14.268	2	107.0430	3.170	8	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]N[6]H)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]N[6]H)(SC[6a]OO)(CCH)	107.8365	2.384	2	107.8365	5.682	2	107.0430	3.170	8	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCN)	106.3685	0.060	2	106.3685	0.004	2	107.0430	3.170	8	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCO)	107.0960	0.071	2	107.0960	0.005	2	107.0430	3.170	8	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CBrC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CBrC)	105.5795	0.579	2	105.5795	0.335	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCC)	106.6790	1.963	2	106.6790	3.853	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCH)	106.6545	0.526	14	106.6545	0.276	14	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCO)	106.6313	2.107	10	106.6313	4.441	10	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(CCO)	106.2455	0.510	2	106.2455	0.260	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]HH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]HH)(CCH)	107.0430	0.412	2	107.0430	0.169	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]HH)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]HH)(CCN)	106.3620	4.132	2	106.3620	17.076	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)(CCO)	106.6840	3.192	2	106.6840	10.188	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCC)	106.4408	1.290	6	106.4408	1.664	6	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCH)	106.4195	0.214	2	106.4195	0.046	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCO)	106.6172	2.725	4	106.6172	7.428	4	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CNO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CNO)	107.0525	3.301	2	107.0525	10.900	2	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CHHO)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CHHO)(CCH)	106.9127	0.351	4	106.9127	0.123	4	106.5995	2.289	54	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCC)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCC)	105.6779	1.888	8	105.6779	3.563	8	105.7578	2.139	40	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCH)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCH)	106.2873	1.269	4	106.2873	1.610	4	105.7578	2.139	40	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[5]C)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[5]C)	105.9797	1.766	4	105.9797	3.118	4	105.7578	2.139	40	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[6]H)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[6]H)	105.8085	1.536	4	105.8085	2.359	4	105.7578	2.139	40	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[6a]C)	105.6077	1.412	16	105.6077	1.993	16	105.7578	2.139	40	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CSeC)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CSeC)	105.7157	1.363	4	105.7157	1.859	4	105.7578	2.139	40	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(NCC)2(O)2	O(SNNO)	N(CCHH)(SNOO)(COO)	S(NCC)2(O)2	O(SNNO)	N(CCHH)(SNOO)(COO)	105.9205	4.071	2	105.9205	16.572	2	105.9205	16.572	2	106.3568	2.551	174	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	107.5150	0.332	2	107.5150	0.110	2	107.5150	0.110	2	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)2(SC[6a]OO)	106.6650	0.034	2	106.6650	0.001	2	106.6650	0.001	2	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	108.3495	4.064	2	108.3495	16.514	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	106.9738	1.115	6	106.9738	1.244	6	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	107.6895	0.207	2	107.6895	0.043	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(CH3)	106.6565	0.023	2	106.6565	0.001	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	107.4090	0.870	4	107.4090	0.757	4	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	107.1690	0.990	2	107.1690	0.980	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	107.8388	1.310	4	107.8388	1.717	4	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	106.5510	0.092	2	106.5510	0.008	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	107.1050	0.359	2	107.1050	0.129	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	106.8765	0.291	2	106.8765	0.084	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	107.1530	0.584	2	107.1530	0.341	2	107.2645	1.328	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)2	106.6440	1.369	4	106.6440	1.874	4	106.4119	2.876	23	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)2	106.3858	1.581	12	106.3858	2.501	12	106.4119	2.876	23	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)2	106.3239	2.231	7	106.3239	4.977	7	106.4119	2.876	23	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[3]S)(O)2	O(SC[6a]NO)	N(C[3]C[3]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3]S)(O)2	O(SC[6a]NO)	N(C[3]C[3]2H)(SC[6a]OO)2	106.9215	2.976	4	106.9215	8.854	4	106.9215	8.854	4	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5,6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	O(SC[6a]NO)	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	O(SC[6a]NO)	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	107.9310	3.526	2	107.9310	12.430	2	107.9310	12.430	2	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	108.8785	0.545	2	108.8785	0.297	2	108.8785	0.297	2	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	107.9295	0.400	2	107.9295	0.160	2	107.4173	0.332	6	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	107.1612	0.487	4	107.1612	0.238	4	107.4173	0.332	6	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	106.8135	0.292	4	106.8135	0.086	4	107.4825	1.023	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	108.4250	1.966	2	108.4250	3.864	2	107.4825	1.023	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	107.5968	0.725	16	107.5968	0.525	16	107.4825	1.023	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	107.9790	1.734	4	107.9790	3.008	4	107.4825	1.023	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	106.9585	1.150	2	106.9585	1.324	2	107.4825	1.023	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	106.4950	0.216	2	106.4950	0.047	2	107.4825	1.023	30	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	106.4698	1.744	8	106.4698	3.042	8	106.5773	2.933	24	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)2	106.6311	1.752	16	106.6311	3.069	16	106.5773	2.933	24	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CCHH)	109.1595	0.084	2	109.1595	0.007	2	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CCHH)	107.3847	0.985	20	107.3847	0.971	20	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CH3)	107.2305	0.735	2	107.2305	0.540	2	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)2	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)2	107.4227	0.676	6	107.4227	0.457	6	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CH3)	108.6935	1.916	2	108.6935	3.669	2	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)2	107.1798	0.892	18	107.1798	0.795	18	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(CCHH)	106.5310	0.622	2	106.5310	0.387	2	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(CCHH)	107.8275	0.211	2	107.8275	0.045	2	107.4139	0.967	54	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SCOO)(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SCOO)(CH3)	107.4180	1.375	2	107.4180	1.890	2	106.3406	2.772	22	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCHH)	106.0984	1.548	12	106.0984	2.396	12	106.3406	2.772	22	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[5]HH)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[5]HH)	106.7525	2.562	4	106.7525	6.563	4	106.3406	2.772	22	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CH3)	106.1165	1.457	4	106.1165	2.123	4	106.3406	2.772	22	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(NCC)2(O)2	O(SNNO)	N(CCHH)2(SNOO)	S(NCC)2(O)2	O(SNNO)	N(CCHH)2(SNOO)	108.1380	1.976	2	108.1380	3.903	2	108.1380	3.903	2	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:O-1:O-1:	S-4:	C[6]-4:C-4:S-4:	S(NC[6]C)(NCH)(O)2	O(SNNO)	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	S(NC[6]C)(NCH)(O)2	O(SNNO)	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	108.8360	2.732	4	108.8360	7.462	4	108.8360	7.462	4	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	109.7255	1.340	2	109.7255	1.796	2	109.9352	3.120	10	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	109.5330	2.936	2	109.5330	8.620	2	109.9352	3.120	10	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	110.1392	1.844	6	110.1392	3.401	6	109.9352	3.120	10	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:1:1:	4:	4:4:4:	N[6]-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(N[6]C[6]2)(NCC)(O)2	O(SN[6]NO)	N(CC[6]HH)2(SN[6]OO)	S(N[6]C[6]2)(NCC)(O)2	O(SN[6]NO)	N(CC[6]HH)2(SN[6]OO)	105.5940	0.079	2	105.5940	0.006	2	105.5940	0.006	2	107.2325	2.518	219	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:3:3:1:	4:	4:4:4:	N-3:N-3:N-3:O-1:	S-4:	S-4:C-4:C-4:	S(NCC)3(O)	O(SN3)	N(SNNO)(CH3)2	S(NCC)3(O)	O(SN3)	N(SNNO)(CH3)2	110.6507	0.096	3	110.6507	0.009	3	110.6507	0.009	3	110.6507	0.009	3	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	107.0113	1.034	4	107.0113	1.068	4	106.7822	0.877	6	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	106.3240	0.742	2	106.3240	0.551	2	106.7822	0.877	6	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C-3:S-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CC[6a]O)(SCOO)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CC[6a]O)(SCOO)	106.9370	3.530	2	106.9370	12.460	2	106.9370	12.460	2	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C[6]-3:S-4:	S(NC[6a]C[6])(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	S(NC[6a]C[6])(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(C[6]C[6]2)(SCOO)	109.1365	0.496	2	109.1365	0.246	2	109.1365	0.246	2	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)2(SCOO)	S(NC[6a]2)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)2(SCOO)	109.5225	0.343	4	109.5225	0.117	4	107.7807	2.294	12	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	S(NC[6a]2)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	107.5005	0.977	2	107.5005	0.954	2	107.7807	2.294	12	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)2(SCOO)	S(NC[6a]2)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)2(SCOO)	106.8940	1.592	2	106.8940	2.536	2	107.7807	2.294	12	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(NC[6a]2)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	S(NC[6a]2)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SCOO)	106.6225	0.848	4	106.6225	0.720	4	107.7807	2.294	12	107.5550	2.490	22	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(NC[5]H)(CH3)(O)2	O(SCNO)	N(C[5]C[5]N[5])(SCOO)(H)	S(NC[5]H)(CH3)(O)2	O(SCNO)	N(C[5]C[5]N[5])(SCOO)(H)	106.7785	2.683	2	106.7785	7.201	2	106.7785	7.201	2	107.2190	4.645	47	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CCHH)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CCHH)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	106.9785	2.540	6	106.9785	6.450	6	107.2385	4.684	45	107.2190	4.645	47	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	110.0195	0.712	4	110.0195	0.508	4	107.2385	4.684	45	107.2190	4.645	47	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	106.9653	2.017	35	106.9653	4.069	35	107.2385	4.684	45	107.2190	4.645	47	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CCC)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CCC)	107.0697	1.404	4	107.0697	1.972	4	106.8663	3.779	10	106.8663	3.779	10	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CCN)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CCN)	106.4165	1.234	2	106.4165	1.523	2	106.8663	3.779	10	106.8663	3.779	10	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CCO)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CCO)	106.8877	2.944	4	106.8877	8.665	4	106.8663	3.779	10	106.8663	3.779	10	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5]-3:S-4:C-4:	S(NC[5]C)(CH3)(O)2	O(SCNO)	N(C[5]C[5,6]C[5])(SCOO)(CH3)	S(NC[5]C)(CH3)(O)2	O(SCNO)	N(C[5]C[5,6]C[5])(SCOO)(CH3)	108.6335	1.767	2	108.6335	3.123	2	108.6335	3.123	2	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(NC[5a]C)(CF3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	S(NC[5a]C)(CF3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	109.8640	0.346	2	109.8640	0.120	2	107.7702	2.680	6	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	106.7233	0.207	4	106.7233	0.043	4	107.7702	2.680	6	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C[6]-4:S-4:	S(NC[5a]C[6])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	S(NC[5a]C[6])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(C[6]C[6]2H)(SCOO)	106.9645	0.521	4	106.9645	0.272	4	106.9645	0.272	4	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	106.9945	1.193	4	106.9945	1.423	4	106.7599	0.627	10	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	106.6035	0.449	6	106.6035	0.201	6	106.7599	0.627	10	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(NC[5a]S)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]2)(SCOO)2	S(NC[5a]S)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]2)(SCOO)2	105.7190	1.031	4	105.7190	1.063	4	105.6456	1.055	8	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:S-4:S-4:	S(NC[5a]S)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(SCOO)2	S(NC[5a]S)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(SCOO)2	105.5722	1.177	4	105.5722	1.385	4	105.6456	1.055	8	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(NC[6a]C)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CCHH)(SCOO)	S(NC[6a]C)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CCHH)(SCOO)	109.8163	1.097	6	109.8163	1.203	6	107.9353	1.916	24	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CCHH)(SCOO)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CCHH)(SCOO)	107.3083	0.757	18	107.3083	0.573	18	107.9353	1.916	24	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C[4]-4:S-4:	S(NC[6a]C[4])(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	S(NC[6a]C[4])(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(C[4]C[4]2H)(SCOO)	107.0370	0.997	2	107.0370	0.994	2	107.0370	0.994	2	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CC3)	S(NC[6a]C)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CC3)	110.7895	0.371	2	110.7895	0.138	2	107.7902	4.090	16	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CH3)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CH3)	107.8863	1.015	6	107.8863	1.031	6	107.7902	4.090	16	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]N[6a]2)(SCOO)(CH3)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]N[6a]2)(SCOO)(CH3)	106.9682	2.158	8	106.9682	4.658	8	107.7902	4.090	16	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:S-4:	S(NC[6a]S)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)2	108.3278	1.559	6	108.3278	2.431	6	107.5090	2.762	10	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:S-4:	S(NC[6a]S)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)2	S(NC[6a]S)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)2	106.2807	0.940	4	106.2807	0.883	4	107.5090	2.762	10	107.4240	2.526	82	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CC3)(O)2	O(SCNO)	N(C[5]C[3,5]C[5]H)(SCOO)(H)	S(NC[5]H)(CC3)(O)2	O(SCNO)	N(C[5]C[3,5]C[5]H)(SCOO)(H)	107.7662	0.864	4	107.7662	0.747	4	108.0839	2.101	8	107.5222	2.245	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CC3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	S(NC[5]H)(CC3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[6a]C[5])(SCOO)(H)	108.4015	1.971	4	108.4015	3.886	4	108.0839	2.101	8	107.5222	2.245	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(CCHH)(O)2	O(SCNO)	N(C[6]C[6]2H)(SCOO)(H)	S(NC[6]H)(CCHH)(O)2	O(SCNO)	N(C[6]C[6]2H)(SCOO)(H)	106.3740	1.492	2	106.3740	2.226	2	106.7733	1.718	6	107.5222	2.245	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(CH3)(O)2	O(SCNO)	N(C[6]C[6]2H)(SCOO)(H)	S(NC[6]H)(CH3)(O)2	O(SCNO)	N(C[6]C[6]2H)(SCOO)(H)	106.8915	0.832	2	106.8915	0.693	2	106.7733	1.718	6	107.5222	2.245	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(CH3)(O)2	O(SCNO)	N(C[6]C[6]O[6]H)(SCOO)(H)	S(NC[6]H)(CH3)(O)2	O(SCNO)	N(C[6]C[6]O[6]H)(SCOO)(H)	107.0545	2.273	2	107.0545	5.168	2	106.7733	1.718	6	107.5222	2.245	14	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:C-3:	S(NC[5]C)(CC3)(O)2	O(SCNO)	N(C[5]C[5]2H)(SCOO)(CCH)	S(NC[5]C)(CC3)(O)2	O(SCNO)	N(C[5]C[5]2H)(SCOO)(CCH)	106.6010	0.768	2	106.6010	0.590	2	106.6010	0.590	2	106.6010	0.590	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:	B[5]-4:S-4:S-4:	S(NB[5]S)(CF3)(O)2	O(SCNO)	N(B[5]C[5,6a]P[5]H)(SCOO)2	S(NB[5]S)(CF3)(O)2	O(SCNO)	N(B[5]C[5,6a]P[5]H)(SCOO)2	109.7325	2.999	4	109.7325	8.993	4	109.7325	8.993	4	108.9009	4.779	8	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:C-4:	S(NC[5]C)(CH3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	S(NC[5]C)(CH3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	107.7075	0.474	2	107.7075	0.225	2	107.7075	0.225	2	108.9009	4.779	8	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6]-4:C[6]-4:S-4:	S(NC[6]2)(CH3)(O)2	O(SCNO)	N(C[6]C[6]2H)2(SCOO)	S(NC[6]2)(CH3)(O)2	O(SCNO)	N(C[6]C[6]2H)2(SCOO)	108.4310	0.438	2	108.4310	0.192	2	108.4310	0.192	2	108.9009	4.779	8	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:O-1:O-1:	S-4:	C[6a]-3:C[6a]-3:S-4:	S(CC[6a]HH)(NC[6a]2)(O)2	O(SCNO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	S(CC[6a]HH)(NC[6a]2)(O)2	O(SCNO)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SCOO)	108.0070	3.056	2	108.0070	9.340	2	108.0070	9.340	2	106.9032	4.978	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:O-1:O-1:	S-4:	S-3:C-3:S-4:	S(CH3)(NCS)(O)2	O(SCNO)	N(SC[5x3,5x5,20x6]Co)(CC[6a]C)(SCOO)	S(CH3)(NCS)(O)2	O(SCNO)	N(SC[5x3,5x5,20x6]Co)(CC[6a]C)(SCOO)	105.7995	0.849	2	105.7995	0.721	2	105.7995	0.721	2	106.9032	4.978	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	B-3:S-4:H-1:	S(CH3)(NBH)(O)2	O(SCNO)	N(BC[6a]2)(SCOO)(H)	S(CH3)(NBH)(O)2	O(SCNO)	N(BC[6a]2)(SCOO)(H)	107.5540	2.292	2	107.5540	5.255	2	107.5540	5.255	2	106.7135	5.494	32	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CCCH)(NCH)(O)2	O(SCNO)	N(CC[6a]O)(SCOO)(H)	S(CCCH)(NCH)(O)2	O(SCNO)	N(CC[6a]O)(SCOO)(H)	106.7810	4.851	2	106.7810	23.530	2	106.3476	6.179	14	106.7135	5.494	32	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(CC[6a]O)(SCOO)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(CC[6a]O)(SCOO)(H)	106.2754	2.263	12	106.2754	5.123	12	106.3476	6.179	14	106.7135	5.494	32	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(CC[5,5,6]HH)(NC[6a]H)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	106.7803	2.282	12	106.7803	5.209	12	106.9706	5.483	14	106.7135	5.494	32	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(CC[5a]HH)(NC[6a]H)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(CC[5a]HH)(NC[6a]H)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	108.1125	3.307	2	108.1125	10.937	2	106.9706	5.483	14	106.7135	5.494	32	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	N[6]-3:S-4:H-1:	S(CC[5]HH)(NN[6]H)(O)2	O(SCNO)	N(N[6]C[6]2)(SCOO)(H)	S(CC[5]HH)(NN[6]H)(O)2	O(SCNO)	N(N[6]C[6]2)(SCOO)(H)	106.6345	3.038	2	106.6345	9.232	2	106.6345	9.232	2	106.7135	5.494	32	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[6a]C[6])(SCOO)(CH3)	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[6a]C[6])(SCOO)(CH3)	107.7325	0.902	2	107.7325	0.813	2	107.0635	1.156	4	107.0635	1.156	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CN[5]C)(SCOO)(CH3)	S(CH3)(NCC)(O)2	O(SCNO)	N(CN[5]C)(SCOO)(CH3)	106.3945	0.930	2	106.3945	0.865	2	107.0635	1.156	4	107.0635	1.156	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:2:1:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[5]C[5]2Fe)(NHN)(O)2	O(SC[5]NO)	N(SC[5]OO)(NC)(H)	S(C[5]C[5]2Fe)(NHN)(O)2	O(SC[5]NO)	N(SC[5]OO)(NC)(H)	105.5570	3.404	4	105.5570	11.590	4	105.5570	11.590	4	105.5570	11.590	4	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	N(SCOO)(CNO)(H)	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	N(SCOO)(CNO)(H)	106.6880	5.028	2	106.6880	25.276	2	106.7677	6.255	6	106.7677	6.255	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(SCOO)(CCH)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(SCOO)(CCH)(H)	106.8075	1.412	4	106.8075	1.993	4	106.7677	6.255	6	106.7677	6.255	6	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-3:N-3:	S(CH3)(NCN)(O)2	O(SCNO)	N(SCOO)(COO)(NCH)	S(CH3)(NCN)(O)2	O(SCNO)	N(SCOO)(COO)(NCH)	105.3980	2.199	2	105.3980	4.836	2	105.3980	4.836	2	105.3980	4.836	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CClC)(CH3)	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CClC)(CH3)	106.5175	0.426	2	106.5175	0.182	2	106.5175	0.182	2	106.5175	0.182	2	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	106.6810	1.134	2	106.6810	1.286	2	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	108.1550	1.041	2	108.1550	1.083	2	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]CP)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]CP)(SCOO)(H)	108.5815	0.252	2	108.5815	0.064	2	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]SnH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]SnH)(SCOO)(H)	106.7635	2.147	2	106.7635	4.612	2	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	S(CF3)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	109.9333	1.570	4	109.9333	2.466	4	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	108.1535	1.179	2	108.1535	1.389	2	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(CC[6a]CH)(SCOO)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(CC[6a]CH)(SCOO)(H)	107.1980	1.797	2	107.1980	3.231	2	108.1749	2.808	16	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	P-4:S-4:H-1:	S(CH3)(NHP)(O)2	O(SCNO)	N(PNNO)(SCOO)(H)	S(CH3)(NHP)(O)2	O(SCNO)	N(PNNO)(SCOO)(H)	108.0055	2.279	2	108.0055	5.194	2	108.0055	5.194	2	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(CH3)(NHS)(O)2	O(SCNO)	N(SCOO)(SNOO)(H)	S(CH3)(NHS)(O)2	O(SCNO)	N(SCOO)(SNOO)(H)	106.2260	3.110	4	106.2260	9.669	4	106.2260	9.669	4	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	N(SC[5]OO)(CCHH)(H)	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	N(SC[5]OO)(CCHH)(H)	106.8729	1.019	8	106.8729	1.038	8	106.8729	1.038	8	107.5565	3.480	30	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(CC[6a]HH)(NCC)(O)2	O(SCNO)	N(CCHH)(SCOO)(CCH)	S(CC[6a]HH)(NCC)(O)2	O(SCNO)	N(CCHH)(SCOO)(CCH)	107.7675	1.469	4	107.7675	2.159	4	107.5135	2.042	6	106.6138	1.873	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[5,6]HH)(SCOO)(COO)	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[5,6]HH)(SCOO)(COO)	107.0055	1.720	2	107.0055	2.960	2	107.5135	2.042	6	106.6138	1.873	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCN)	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCN)	106.8217	0.367	4	106.8217	0.135	4	106.6631	0.721	10	106.6138	1.873	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCO)	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCO)	106.5573	1.088	6	106.5573	1.184	6	106.6631	0.721	10	106.6138	1.873	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	S-4:S-4:C-3:	S(CH3)(NCS)(O)2	O(SCNO)	N(SCOO)2(CCO)	S(CH3)(NCS)(O)2	O(SCNO)	N(SCOO)2(CCO)	105.1410	1.334	4	105.1410	1.779	4	105.1410	1.779	4	106.6138	1.873	20	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CCHH)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	S(CCHH)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	108.0665	0.795	2	108.0665	0.633	2	108.1252	1.346	17	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	N(CC[5]HH)2(SCOO)	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	N(CC[5]HH)2(SCOO)	106.4505	0.023	2	106.4505	0.001	2	108.1252	1.346	17	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	N(CC[6a]HH)(CCCH)(SCOO)	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	N(CC[6a]HH)(CCCH)(SCOO)	107.2180	0.027	2	107.2180	0.001	2	108.1252	1.346	17	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CC[6a]HH)(NCC)(O)2	O(SCNO)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	S(CC[6a]HH)(NCC)(O)2	O(SCNO)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	107.9845	0.706	2	107.9845	0.499	2	108.1252	1.346	17	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CF3)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	S(CF3)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	109.2626	0.295	7	109.2626	0.087	7	108.1252	1.346	17	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CCCH)(CCHH)(SCOO)	S(CH3)(NCC)(O)2	O(SCNO)	N(CCCH)(CCHH)(SCOO)	106.9260	0.808	2	106.9260	0.652	2	108.1252	1.346	17	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(CH3)(NCS)(O)2	O(SCNO)	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	O(SCNO)	N(CC[6a]HH)(SCOO)2	106.6047	1.032	4	106.6047	1.065	4	106.6047	1.065	4	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C[6]-4:C[6]-4:S-4:	S(CC[5,5,6]HH)(NC[6]2)(O)2	O(SCNO)	N(C[6]C[6]2H)2(SCOO)	S(CC[5,5,6]HH)(NC[6]2)(O)2	O(SCNO)	N(C[6]C[6]2H)2(SCOO)	108.3143	0.111	4	108.3143	0.012	4	108.3143	0.012	4	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP2	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(CH3)(NCS)(O)2	O(SCNO)	N(SC[6a]OO)(SCOO)(CH3)	S(CH3)(NCS)(O)2	O(SCNO)	N(SC[6a]OO)(SCOO)(CH3)	105.8960	1.034	2	105.8960	1.069	2	105.8960	1.069	2	107.7629	1.601	27	106.7817	4.948	3231	106.7817	4.948	3231
952	863	956	0:SP3_SP2_SP3	S	O	N	2:3:1:1:	4:	4:1:1:	O-2:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(OC[6])(NHH)(O)2	O(SNOO)	N(SO3)(H)2	S(OC[6])(NHH)(O)2	O(SNOO)	N(SO3)(H)2	109.2670	1.100	2	109.2670	1.211	2	109.2983	1.009	6	109.2983	1.009	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	2:3:1:1:	4:	4:1:1:	O-2:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(OC[6a])(NHH)(O)2	O(SNOO)	N(SO3)(H)2	S(OC[6a])(NHH)(O)2	O(SNOO)	N(SO3)(H)2	109.3140	1.130	4	109.3140	1.277	4	109.2983	1.009	6	109.2983	1.009	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:1:1:1:	4:	3:4:1:	N-3:F-1:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(F)(O)2	O(SFNO)	N(C[6a]C[6a]2)(SFOO)(H)	S(NC[6a]H)(F)(O)2	O(SFNO)	N(C[6a]C[6a]2)(SFOO)(H)	110.1903	1.041	4	110.1903	1.083	4	110.1903	1.083	4	107.7254	15.416	7	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:1:1:1:	4:	3:4:1:	N-3:O-1:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(O)3	O(SNOO)	N(C[6a]C[6a]2)(SO3)(H)	S(NC[6a]H)(O)3	O(SNOO)	N(C[6a]C[6a]2)(SO3)(H)	104.4390	4.034	3	104.4390	16.270	3	104.4390	16.270	3	107.7254	15.416	7	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:1:1:1:	4:	4:1:1:	N-3:O-1:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(NHH)(O)3	O(SNOO)	N(SO3)(H)2	S(NHH)(O)3	O(SNOO)	N(SO3)(H)2	106.4854	2.742	12	106.4854	7.521	12	106.4854	7.521	12	106.4854	7.521	12	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:1:1:1:	4:	4:4:1:	N-3:O-1:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(O)3	O(SNOO)	N(C[6]C[6]2H)(SO3)(H)	S(NC[6]H)(O)3	O(SNOO)	N(C[6]C[6]2H)(SO3)(H)	106.4102	2.876	6	106.4102	8.270	6	106.4102	8.270	6	106.4102	8.270	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:1:1:	N-3:N-2:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(NHH)(NC)(O)2	O(SNNO)	N(SNOO)(H)2	S(NHH)(NC)(O)2	O(SNNO)	N(SNOO)(H)2	108.0898	3.696	6	108.0898	13.657	6	108.0898	13.657	6	108.2113	7.104	12	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:1:1:	N-3:O-2:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(NHH)(OC)(O)2	O(SNOO)	N(SO3)(H)2	S(NHH)(OC)(O)2	O(SNOO)	N(SO3)(H)2	108.3328	1.391	6	108.3328	1.936	6	108.3328	1.936	6	108.2113	7.104	12	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)(OC)(O)2	O(SNOO)	N(CC3)(SO3)(H)	S(NCH)(OC)(O)2	O(SNOO)	N(CC3)(SO3)(H)	108.5000	3.804	4	108.5000	14.473	4	108.3694	4.010	20	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)(OC)(O)2	O(SNOO)	N(CC[6a]CH)(SO3)(H)	S(NCH)(OC)(O)2	O(SNOO)	N(CC[6a]CH)(SO3)(H)	108.2999	1.431	14	108.2999	2.049	14	108.3694	4.010	20	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)(OC)(O)2	O(SNOO)	N(CHHN)(SO3)(H)	S(NCH)(OC)(O)2	O(SNOO)	N(CHHN)(SO3)(H)	108.5940	2.431	2	108.5940	5.910	2	108.3694	4.010	20	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[3]-4:S-4:H-1:	S(NC[3]H)(OC)(O)2	O(SNOO)	N(C[3]C[6a]C[3]2)(SO3)(H)	S(NC[3]H)(OC)(O)2	O(SNOO)	N(C[3]C[6a]C[3]2)(SO3)(H)	107.8535	0.387	2	107.8535	0.150	2	107.8535	0.150	2	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[3,5]C[5]H)(SO3)(H)	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[3,5]C[5]H)(SO3)(H)	108.0640	0.744	2	108.0640	0.553	2	108.3796	2.239	10	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5,6]N[5]H)(SO3)(H)	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5,6]N[5]H)(SO3)(H)	109.7435	3.400	2	109.7435	11.563	2	108.3796	2.239	10	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5]2H)(SO3)(H)	S(NC[5]H)(OC)(O)2	O(SNOO)	N(C[5]C[5]2H)(SO3)(H)	108.0302	0.822	6	108.0302	0.676	6	108.3796	2.239	10	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[3,6]C[6]H)(SO3)(H)	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[3,6]C[6]H)(SO3)(H)	109.5930	2.793	2	109.5930	7.801	2	108.6623	6.213	8	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[6]N[6]H)(SO3)(H)	S(NC[6]H)(OC)(O)2	O(SNOO)	N(C[6]C[6]N[6]H)(SO3)(H)	108.0772	2.774	4	108.0772	7.697	4	108.6623	6.213	8	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:1:	N-3:O-2:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(OC[6a])(O)2	O(SNOO)	N(C[6]C[6]2C)(SO3)(H)	S(NC[6]H)(OC[6a])(O)2	O(SNOO)	N(C[6]C[6]2C)(SO3)(H)	108.9015	3.062	2	108.9015	9.379	2	108.6623	6.213	8	108.4047	3.619	40	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:4:	N-3:N-2:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(NCC)(NC)(O)2	O(SNNO)	N(SNOO)(CH3)2	S(NCC)(NC)(O)2	O(SNNO)	N(SNOO)(CH3)2	106.0610	0.731	2	106.0610	0.535	2	106.0610	0.535	2	107.9535	7.520	4	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:2:1:1:	4:	4:4:4:	N-3:O-2:O-1:O-1:	S-4:	S-4:C-4:S-4:	S(NCS)(OC)(O)2	O(SNOO)	N(SC[6a]OO)(CCCH)(SO3)	S(NCS)(OC)(O)2	O(SNOO)	N(SC[6a]OO)(CCCH)(SO3)	109.8460	2.775	2	109.8460	7.699	2	109.8460	7.699	2	107.9535	7.520	4	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[5a]N[5a]2)(NC[6a]H)(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)(H)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	O(SC[5a]NO)	N(C[6a]C[6a]2)(SC[5a]OO)(H)	107.1355	1.961	2	107.1355	3.845	2	107.1355	3.845	2	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[5])(SC[6a]OO)(H)	106.4525	4.597	2	106.4525	21.132	2	106.4525	21.132	2	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(H)	106.3445	1.001	2	106.3445	1.001	2	106.3087	2.249	6	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(H)	106.2908	1.847	4	106.2908	3.413	4	106.3087	2.249	6	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)	106.1110	1.881	8	106.1110	3.538	8	106.1319	3.511	54	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(SC[6a]OO)(H)	106.2516	1.934	10	106.2516	3.741	10	106.1319	3.511	54	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	106.1887	2.030	26	106.1887	4.119	26	106.1319	3.511	54	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5a]H)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(H)	105.8810	1.627	10	105.8810	2.647	10	106.1319	3.511	54	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2)(SC[6a]OO)(H)	106.9580	3.514	2	106.9580	12.350	2	106.9580	12.350	2	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.7235	1.484	8	106.7235	2.202	8	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H)	106.5507	1.853	10	106.5507	3.434	10	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(H)	106.5527	3.317	6	106.5527	11.006	6	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(H)	106.2935	1.652	20	106.2935	2.728	20	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(H)	106.6917	1.939	296	106.6917	3.760	296	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(H)	106.0757	2.489	26	106.0757	6.197	26	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]N[5a,6a]C[5,6a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]N[5a,6a]C[5,6a])(SC[6a]OO)(H)	106.0725	1.276	2	106.0725	1.629	2	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]N[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6a]H)(O)2	O(SC[6a]NO)	N(C[6a]N[6a]2)(SC[6a]OO)(H)	105.9641	3.607	69	105.9641	13.011	69	106.5146	5.368	437	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[4]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[4]H)(O)2	O(SC[6a]NO)	N(N[4]C[4]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[4]H)(O)2	O(SC[6a]NO)	N(N[4]C[4]2)(SC[6a]OO)(H)	105.1025	1.900	2	105.1025	3.610	2	105.1025	3.610	2	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[5,5]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	O(SC[6a]NO)	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,5]H)(O)2	O(SC[6a]NO)	N(N[5,5]C[5,5,6]2)(SC[6a]OO)(H)	105.8665	3.338	4	105.8665	11.140	4	105.8665	11.140	4	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[5,6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	O(SC[6a]NO)	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5,6]H)(O)2	O(SC[6a]NO)	N(N[5,6]C[5,6]2)(SC[6a]OO)(H)	106.4754	2.293	16	106.4754	5.256	16	106.4754	5.256	16	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[5a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[5a]H)(O)2	O(SC[6a]NO)	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[5a]H)(O)2	O(SC[6a]NO)	N(N[5a]C[5a]S[5a])(SC[6a]OO)(H)	106.5020	3.981	2	106.5020	15.848	2	106.5020	15.848	2	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[6]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[6]H)(O)2	O(SC[6a]NO)	N(N[6]C[6]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[6]H)(O)2	O(SC[6a]NO)	N(N[6]C[6]2)(SC[6a]OO)(H)	106.3670	2.844	10	106.3670	8.089	10	106.3670	8.089	10	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	N[6a]-3:S-4:H-1:	S(C[6a]C[6a]2)(NN[6a]H)(O)2	O(SC[6a]NO)	N(N[6a]C[6a]2)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NN[6a]H)(O)2	O(SC[6a]NO)	N(N[6a]C[6a]2)(SC[6a]OO)(H)	105.2145	1.656	6	105.2145	2.742	6	105.2145	2.742	6	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)2(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	S(NC[6a]H)2(O)2	O(SNNO)	N(C[6a]C[6a]2)(SNOO)(H)	106.9272	2.632	6	106.9272	6.926	6	106.9272	6.926	6	106.4549	5.205	549	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCO)	105.5960	2.666	2	105.5960	7.106	2	105.6967	4.750	4	105.9696	2.229	14	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	105.7975	2.665	2	105.7975	7.103	2	105.6967	4.750	4	105.9696	2.229	14	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCC)	106.2170	2.891	2	106.2170	8.356	2	106.3227	1.703	8	105.9696	2.229	14	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCH)	106.3720	0.983	4	106.3720	0.967	4	106.3227	1.703	8	105.9696	2.229	14	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-3:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]H)	106.3300	0.796	2	106.3300	0.634	2	106.3227	1.703	8	105.9696	2.229	14	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-3:S-4:C-3:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[5x3,5x5,20x6]Co)(SC[6a]OO)(CC[6a]C)	105.1030	0.099	2	105.1030	0.010	2	105.1030	0.010	2	105.9696	2.229	14	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-3:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	107.4387	1.514	4	107.4387	2.292	4	107.4387	2.292	4	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	106.3335	0.202	2	106.3335	0.041	2	106.3335	0.041	2	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5,6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5,6]C)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	106.8838	0.141	4	106.8838	0.020	4	106.8838	0.020	4	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	106.8370	0.919	2	106.8370	0.845	2	106.7875	0.428	6	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	106.7627	0.655	4	106.7627	0.429	4	106.7875	0.428	6	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	106.5175	0.303	2	106.5175	0.092	2	106.3268	0.132	6	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	106.3340	0.389	2	106.3340	0.151	2	106.3268	0.132	6	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	106.1290	0.513	2	106.1290	0.264	2	106.3268	0.132	6	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	105.8390	0.491	2	105.8390	0.241	2	105.8510	0.117	5	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	105.8590	0.337	3	105.8590	0.113	3	105.8510	0.117	5	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:C[6]-4:S-4:	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[5a]C[6])(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	106.5575	0.400	2	106.5575	0.160	2	106.5575	0.160	2	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	106.4750	0.361	2	106.4750	0.130	2	106.5477	1.671	22	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	106.1782	0.580	4	106.1782	0.336	4	106.5477	1.671	22	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	106.8513	1.652	12	106.8513	2.730	12	106.5477	1.671	22	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[5a]C)(O)2	O(SC[6a]NO)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	106.0428	0.643	4	106.0428	0.413	4	106.5477	1.671	22	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	105.7495	0.413	4	105.7495	0.170	4	105.7495	0.170	4	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	105.6540	0.342	2	105.6540	0.117	2	105.6540	0.117	2	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	106.5510	0.134	2	106.5510	0.018	2	106.8854	1.463	14	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	106.3245	0.957	2	106.3245	0.915	2	106.8854	1.463	14	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	106.9135	0.534	6	106.9135	0.285	6	106.8854	1.463	14	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	107.2910	2.247	4	107.2910	5.050	4	106.8854	1.463	14	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	106.3925	0.352	4	106.3925	0.124	4	106.4954	0.660	60	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	106.5172	0.876	42	106.5172	0.768	42	106.4954	0.660	60	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	105.9355	0.189	2	105.9355	0.036	2	106.4954	0.660	60	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	106.6315	0.838	8	106.6315	0.702	8	106.4954	0.660	60	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	106.8560	0.547	2	106.8560	0.300	2	106.4954	0.660	60	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	S(C[6a]C[6a]2)(NC[6a]C)(O)2	O(SC[6a]NO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	105.8980	0.151	2	105.8980	0.023	2	106.4954	0.660	60	106.5304	0.898	131	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[5]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5]N[5]S[5])(NHH)(O)2	O(SC[5]NO)	N(SC[5]OO)(H)2	S(C[5]N[5]S[5])(NHH)(O)2	O(SC[5]NO)	N(SC[5]OO)(H)2	109.9315	1.245	2	109.9315	1.551	2	109.9315	1.551	2	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5a]C[5a]N[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	S(C[5a]C[5a]N[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	107.9370	1.298	2	107.9370	1.685	2	108.3337	0.603	61	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5a]C[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	S(C[5a]C[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	108.0052	1.149	6	108.0052	1.320	6	108.3337	0.603	61	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	107.9955	1.126	2	107.9955	1.269	2	108.3337	0.603	61	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[5a]N[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	S(C[5a]N[5a]S[5a])(NHH)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(H)2	108.4012	0.710	51	108.4012	0.504	51	108.3337	0.603	61	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:Cl-1:Cl-1:	S(C[6a]C[6a]2)(NCl2)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(Cl)2	S(C[6a]C[6a]2)(NCl2)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(Cl)2	102.8845	0.540	2	102.8845	0.291	2	102.8845	0.291	2	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a,6a]C[6a])(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	107.4040	1.071	2	107.4040	1.146	2	107.1591	0.914	420	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]2)(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]2)(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	107.1495	0.956	412	107.1495	0.914	412	107.1591	0.914	420	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[6a]C[6a]N[6a])(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	S(C[6a]C[6a]N[6a])(NHH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(H)2	107.7398	0.857	6	107.7398	0.734	6	107.1591	0.914	420	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	N-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(NCC)(NHH)(O)2	O(SNNO)	N(SNOO)(H)2	S(NCC)(NHH)(O)2	O(SNNO)	N(SNOO)(H)2	106.5050	0.304	2	106.5050	0.092	2	106.5050	0.092	2	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:1:1:	N[6]-3:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(N[6]C[6]2)(NHH)(O)2	O(SN[6]NO)	N(SN[6]OO)(H)2	S(N[6]C[6]2)(NHH)(O)2	O(SN[6]NO)	N(SN[6]OO)(H)2	106.6887	0.615	6	106.6887	0.378	6	106.6887	0.378	6	107.2900	1.123	493	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a,6a]C[6a])(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	106.5425	2.546	2	106.5425	6.484	2	105.7378	4.197	130	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC)(H)	105.7445	2.056	120	105.7445	4.228	120	105.7378	4.197	130	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5])(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5])(H)	105.6020	3.697	2	105.6020	13.666	2	105.7378	4.197	130	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5a])(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5a])(H)	104.6765	0.588	2	104.6765	0.345	2	105.7378	4.197	130	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6])(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6])(H)	105.7325	2.177	4	105.7325	4.739	4	105.7378	4.197	130	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:O-2:H-1:	S(C[6a]C[6a]2)(NHO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(OC)(H)	S(C[6a]C[6a]2)(NHO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(OC)(H)	105.0208	1.571	6	105.0208	2.468	6	105.1241	1.930	8	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:O-2:H-1:	S(C[6a]C[6a]2)(NHO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(OH)(H)	S(C[6a]C[6a]2)(NHO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(OH)(H)	105.4340	0.957	2	105.4340	0.917	2	105.1241	1.930	8	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-2:H-1:	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SN)(H)	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(SN)(H)	105.7415	0.551	2	105.7415	0.303	2	105.7415	0.303	2	105.7028	4.015	140	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCC)(H)	106.6325	1.820	10	106.6325	3.314	10	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCH)(H)	106.1877	0.663	4	106.1877	0.439	4	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCO)(H)	107.0415	0.028	2	107.0415	0.001	2	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]C)(H)	105.9650	1.505	6	105.9650	2.264	6	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5a]C)(H)	106.4350	0.847	2	106.4350	0.718	2	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(H)	106.5697	3.227	4	106.5697	10.413	4	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]O)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]O)(H)	106.6637	2.492	8	106.6637	6.208	8	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	107.2438	4.005	4	107.2438	16.042	4	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNS)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNS)(H)	105.6530	1.585	2	105.6530	2.513	2	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CNO)(H)	107.1790	5.142	2	107.1790	26.441	2	106.5465	4.710	44	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NCH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NCH)(H)	105.2113	1.483	12	105.2113	2.198	12	105.4641	2.743	29	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5]H)(H)	105.9245	2.610	2	105.9245	6.812	2	105.4641	2.743	29	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5a]H)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[5a]H)(H)	105.7227	1.860	7	105.7227	3.461	7	105.4641	2.743	29	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NCuC)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NCuC)(H)	105.0880	1.194	2	105.0880	1.425	2	105.4641	2.743	29	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NHH)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NHH)(H)	106.6490	2.871	2	106.6490	8.242	2	105.4641	2.743	29	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:H-1:	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NHS)(H)	S(C[6a]C[6a]2)(NHN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NHS)(H)	105.1350	1.843	4	105.1350	3.396	4	105.4641	2.743	29	106.1165	4.164	73	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-3:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6a]C)(CCHH)	106.6710	0.133	2	106.6710	0.018	2	106.6710	0.018	2	106.5203	2.024	10	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:N-3:C-4:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6a]C)(CHHN)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(NC[6a]C)(CHHN)	105.9828	1.402	6	105.9828	1.964	6	105.9828	1.964	6	106.5203	2.024	10	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:3:4:	N-3:C[6a]-3:O-1:O-1:	S-4:	C[5,6]-4:C[6a]-3:S-4:	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	S(NC[5,6]C[6a])(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	107.9820	1.523	2	107.9820	2.320	2	107.9820	2.320	2	106.5203	2.024	10	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CCH)(NCH)(O)2	O(SCNO)	N(CC[6]HH)(SCOO)(H)	S(CCH)(NCH)(O)2	O(SCNO)	N(CC[6]HH)(SCOO)(H)	107.2100	1.836	2	107.2100	3.370	2	107.2100	3.370	2	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[5]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[5]C[5]2)(NCH)(O)2	O(SC[5]NO)	N(SC[5]OO)(CCHH)(H)	S(C[5]C[5]2)(NCH)(O)2	O(SC[5]NO)	N(SC[5]OO)(CCHH)(H)	107.2140	0.733	2	107.2140	0.537	2	107.2140	0.537	2	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[5a]C[5a]S[5a])(NCH)(O)2	O(SC[5a]NO)	N(CC[6a]CH)(SC[5a]OO)(H)	S(C[5a]C[5a]S[5a])(NCH)(O)2	O(SC[5a]NO)	N(CC[6a]CH)(SC[5a]OO)(H)	106.7960	0.895	2	106.7960	0.801	2	106.7960	0.801	2	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(C[5a]N[5a]S[5a])(NHS)(O)2	O(SC[5a]NO)	N(SC[5a]OO)2(H)	S(C[5a]N[5a]S[5a])(NHS)(O)2	O(SC[5a]NO)	N(SC[5a]OO)2(H)	110.7070	6.127	4	110.7070	37.545	4	110.7070	37.545	4	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	107.0860	2.055	2	107.0860	4.222	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[3,5,5]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[3,5,5]HH)(SC[6a]OO)(H)	106.7165	0.073	2	106.7165	0.005	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	106.4655	0.210	2	106.4655	0.044	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(H)	106.4670	0.409	2	106.4670	0.167	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)	106.8995	0.356	2	106.8995	0.127	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	107.1055	0.679	6	107.1055	0.461	6	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	106.4068	1.148	4	106.4068	1.317	4	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5,6]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5,6]HH)(SC[6a]OO)(H)	106.9470	2.415	2	106.9470	5.835	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]CH)(SC[6a]OO)(H)	106.3249	0.934	10	106.3249	0.873	10	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	106.1688	2.498	4	106.1688	6.238	4	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(H)	105.9590	1.089	2	105.9590	1.186	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(H)	106.6704	1.799	20	106.6704	3.236	20	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CC)(SC[6a]OO)(H)	106.8530	1.339	2	106.8530	1.794	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(H)	106.5970	1.318	122	106.5970	1.737	122	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CP)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]CP)(SC[6a]OO)(H)	107.8815	4.693	2	107.8815	22.025	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[3]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[3]H)(SC[6a]OO)(H)	107.1890	0.117	2	107.1890	0.014	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	106.7155	1.889	10	106.7155	3.567	10	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	106.7399	2.188	8	106.7399	4.787	8	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	106.6044	1.214	34	106.6044	1.474	34	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]SiH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]SiH)(SC[6a]OO)(H)	106.5525	0.499	2	106.5525	0.249	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(H)	107.5685	0.483	2	107.5685	0.233	2	106.6332	1.933	242	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)(H)	107.5341	2.348	34	107.5341	5.513	34	107.5341	5.513	34	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4,6]C[4]H)(SC[6a]OO)(H)	106.5565	0.821	4	106.5565	0.674	4	106.3055	3.571	10	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[4]H)(O)2	O(SC[6a]NO)	N(C[4]C[4]2C)(SC[6a]OO)(H)	106.1382	2.437	6	106.1382	5.940	6	106.3055	3.571	10	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	107.1500	1.780	2	107.1500	3.170	2	107.0769	6.487	8	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	106.5170	1.572	4	106.5170	2.471	4	107.0769	6.487	8	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5,6]H)(O)2	O(SC[6a]NO)	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	108.1235	5.601	2	108.1235	31.371	2	107.0769	6.487	8	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	106.6983	0.561	8	106.6983	0.315	8	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	106.7742	1.086	8	106.7742	1.179	8	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	106.3710	1.674	2	106.3710	2.804	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)	106.5370	0.048	2	106.5370	0.002	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	106.8127	2.205	10	106.8127	4.864	10	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[6a]C[5])(SC[6a]OO)(H)	107.8815	4.498	2	107.8815	20.231	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]O[5]H)(SC[6a]OO)(H)	105.7755	1.443	2	105.7755	2.083	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2C)(SC[6a]OO)(H)	106.7310	2.840	2	106.7310	8.064	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)(H)	106.9299	1.312	32	106.9299	1.721	32	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]N[5]H)(SC[6a]OO)(H)	106.2850	2.333	2	106.2850	5.445	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[5]H)(O)2	O(SC[6a]NO)	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	106.5990	1.993	2	106.5990	3.971	2	106.8059	2.202	72	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	O(SC[6a]NO)	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(O)2	O(SC[6a]NO)	N(C[6,6]C[3x6]C[6,6]H)(SC[6a]OO)(H)	106.3520	1.184	2	106.3520	1.401	2	106.3520	1.401	2	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]C)(SC[6a]OO)(H)	107.0075	3.594	2	107.0075	12.918	2	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)	107.4146	1.903	16	107.4146	3.622	16	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(H)	106.3413	0.862	4	106.3413	0.742	4	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6]C[6]H)(SC[6a]OO)(H)	107.9805	3.344	2	107.9805	11.182	2	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)	106.8607	2.016	8	106.8607	4.064	8	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2C)(SC[6a]OO)(H)	107.5683	2.323	8	107.5683	5.396	8	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(H)	107.0991	1.443	74	107.0991	2.082	74	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]N[6]H)(SC[6a]OO)(H)	105.7555	1.319	2	105.7555	1.739	2	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(NC[6]H)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(H)	105.7350	1.674	2	105.7350	2.804	2	107.0993	2.721	118	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:Cl-1:	S(C[6a]C[6a]2)(NClC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(Cl)	S(C[6a]C[6a]2)(NClC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(Cl)	105.0430	2.004	2	105.0430	4.016	2	104.8372	2.330	4	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:Cl-1:	S(C[6a]C[6a]2)(NClC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(Cl)	S(C[6a]C[6a]2)(NClC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(Cl)	104.6315	1.675	2	104.6315	2.806	2	104.8372	2.330	4	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[5,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(H)	107.9402	3.294	4	107.9402	10.850	4	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	107.1355	1.053	8	107.1355	1.109	8	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	107.4555	1.417	6	107.4555	2.009	6	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(H)	105.6270	0.363	2	105.6270	0.132	2	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]2H)(H)	S(C[6a]C[6a,6a]C[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]2H)(H)	106.4530	1.516	2	106.4530	2.298	2	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(H)	107.7240	2.479	34	107.7240	6.144	34	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	106.9868	1.329	196	106.9868	1.767	196	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCP)(H)	107.0195	2.763	2	107.0195	7.632	2	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(H)	107.0293	1.319	176	107.0293	1.739	176	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]CH)(H)	106.4320	0.409	2	106.4320	0.167	2	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(H)	106.5525	0.500	10	106.5525	0.250	10	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HP)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HP)(H)	106.7470	0.644	4	106.7470	0.414	4	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CC)(H)	108.3148	3.607	4	108.3148	13.008	4	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(H)	106.5892	1.162	4	106.5892	1.349	4	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(H)	106.9909	1.492	18	106.9909	2.227	18	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CC)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CC)(H)	106.7365	1.870	2	106.7365	3.498	2	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(H)	106.7493	1.157	6	106.7493	1.339	6	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)(H)	106.9288	1.179	34	106.9288	1.389	34	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(H)	107.2860	0.779	4	107.2860	0.607	4	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CSiCH)(H)	S(C[6a]C[6a]2)(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CSiCH)(H)	106.3270	1.262	5	106.3270	1.593	5	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	S(C[6a]C[6a]N[6a])(NCH)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(H)	107.8355	1.019	2	107.8355	1.038	2	107.0434	2.106	525	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(H)	S(C[6a]C[6a]2)(NHS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(H)	106.1629	2.931	12	106.1629	8.591	12	106.1629	8.591	12	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCC)(NCH)(O)2	O(SNNO)	N(CCHH)(SNOO)(H)	S(NCC)(NCH)(O)2	O(SNNO)	N(CCHH)(SNOO)(H)	107.5685	3.391	2	107.5685	11.496	2	107.2586	5.267	16	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)2(O)2	O(SNNO)	N(CCCH)(SNOO)(H)	S(NCH)2(O)2	O(SNNO)	N(CCCH)(SNOO)(H)	106.9578	1.870	10	106.9578	3.495	10	107.2586	5.267	16	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NCH)2(O)2	O(SNNO)	N(CCHH)(SNOO)(H)	S(NCH)2(O)2	O(SNNO)	N(CCHH)(SNOO)(H)	106.3540	1.042	2	106.3540	1.086	2	107.2586	5.267	16	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(NC[6a]H)(NCH)(O)2	O(SNNO)	N(CC[6,6]C[6a]H)(SNOO)(H)	S(NC[6a]H)(NCH)(O)2	O(SNNO)	N(CC[6,6]C[6a]H)(SNOO)(H)	109.3570	4.839	2	109.3570	23.420	2	107.2586	5.267	16	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(NC[6]C)(NCH)(O)2	O(SNNO)	N(SNOO)(CH3)(H)	S(NC[6]C)(NCH)(O)2	O(SNNO)	N(SNOO)(CH3)(H)	108.8560	4.371	4	108.8560	19.108	4	108.8560	19.108	4	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(NHS)2(O)2	O(SNNO)	N(SCOO)(SNOO)(H)	S(NHS)2(O)2	O(SNNO)	N(SCOO)(SNOO)(H)	105.5330	3.095	3	105.5330	9.581	3	105.5330	9.581	3	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:1:	N[5]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(N[5]C[5]2)(NCH)(O)2	O(SN[5]NO)	N(SN[5]OO)(CH3)(H)	S(N[5]C[5]2)(NCH)(O)2	O(SN[5]NO)	N(SN[5]OO)(CH3)(H)	109.2895	5.713	2	109.2895	32.635	2	109.2895	32.635	2	106.9535	2.711	1062	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-2:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC)	105.8533	1.508	4	105.8533	2.275	4	105.8533	2.275	4	105.3407	2.435	26	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:O-2:	S(C[6a]C[6a]2)(NCO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(OC)	S(C[6a]C[6a]2)(NCO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(OC)	105.9640	1.017	2	105.9640	1.034	2	106.0683	0.469	4	105.3407	2.435	26	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:O-2:	S(C[6a]C[6a]2)(NCO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(OC)	S(C[6a]C[6a]2)(NCO)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]CH)(OC)	106.1725	0.573	2	106.1725	0.329	2	106.0683	0.469	4	105.3407	2.435	26	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:S-2:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(SC)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(SC)	106.4695	1.143	2	106.4695	1.307	2	106.4695	1.307	2	105.3407	2.435	26	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:O-2:	S(C[6a]C[6a]2)(NOS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(OS)	S(C[6a]C[6a]2)(NOS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(OS)	103.6178	0.803	4	103.6178	0.645	4	103.6178	0.645	4	105.3407	2.435	26	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:S-2:	S(C[6a]C[6a]2)(NSS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(SC)	S(C[6a]C[6a]2)(NSS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(SC)	105.3136	1.700	12	105.3136	2.891	12	105.3136	2.891	12	105.3407	2.435	26	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCC)	105.8470	1.373	2	105.8470	1.886	2	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCC)	106.0950	0.185	2	106.0950	0.034	2	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCF)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCF)	105.8790	0.542	2	105.8790	0.293	2	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCH)	106.5910	0.610	4	106.5910	0.372	4	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCN)	108.0620	1.969	2	108.0620	3.875	2	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCO)	106.3198	0.360	10	106.3198	0.129	10	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	105.8330	0.783	2	105.8330	0.614	2	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	107.3265	0.128	2	107.3265	0.016	2	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	106.5345	0.572	4	106.5345	0.327	4	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CClC)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CClC)	105.7745	0.537	8	105.7745	0.288	8	106.3153	0.659	38	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCH)	106.9105	0.330	2	106.9105	0.109	2	106.9730	1.391	4	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-3:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CC[4]H)	107.0355	2.012	2	107.0355	4.047	2	106.9730	1.391	4	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CCH)	106.8318	0.568	6	106.8318	0.323	6	106.6227	0.633	22	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CNO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CNO)	105.4900	0.092	2	105.4900	0.008	2	106.6227	0.633	22	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]HH)(CCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[4]HH)(CCH)	106.7245	0.561	2	106.7245	0.314	2	106.6227	0.633	22	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCN)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(CCN)	106.6899	0.877	12	106.6899	0.769	12	106.6227	0.633	22	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:In-3:	S(C[6a]C[6a]2)(NInC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(InCN)	S(C[6a]C[6a]2)(NInC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(InCN)	109.2615	3.288	4	109.2615	10.814	4	109.2615	10.814	4	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:N-3:	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(NCH)	S(C[6a]C[6a]2)(NCN)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)(NCH)	105.2755	1.315	2	105.2755	1.728	2	105.2755	1.728	2	106.5881	1.616	70	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[5a]C[5a]2)(NCC)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(CH3)2	S(C[5a]C[5a]2)(NCC)(O)2	O(SC[5a]NO)	N(SC[5a]OO)(CH3)2	107.0190	0.601	2	107.0190	0.361	2	107.0190	0.361	2	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	N(SC[6]OO)(CCCH)(CCHO)	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	N(SC[6]OO)(CCCH)(CCHO)	107.8440	1.058	2	107.8440	1.119	2	107.5672	0.320	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	N(SC[6]OO)(CH3)2	S(C[6]C[6]2)(NCC)(O)2	O(SC[6]NO)	N(SC[6]OO)(CH3)2	107.4287	0.290	4	107.4287	0.084	4	107.5672	0.320	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	107.5877	0.950	6	107.5877	0.903	6	107.0947	0.980	22	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	105.4405	0.643	2	105.4405	0.413	2	107.0947	0.980	22	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)2(SC[6a]OO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)2(SC[6a]OO)	107.1197	0.819	14	107.1197	0.670	14	107.0947	0.980	22	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.6242	1.093	4	108.6242	1.196	4	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	106.3320	0.227	8	106.3320	0.052	8	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	107.0690	0.257	4	107.0690	0.066	4	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	108.7575	3.316	2	108.7575	10.993	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	107.1939	1.722	14	107.1939	2.966	14	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	106.4585	0.200	2	106.4585	0.040	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	108.1393	2.807	4	108.1393	7.881	4	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	106.6247	0.673	6	106.6247	0.453	6	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)(CH3)	106.8435	0.405	2	106.8435	0.164	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	107.2635	1.310	6	107.2635	1.715	6	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	107.2699	1.317	30	107.2699	1.735	30	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	108.5980	2.068	2	108.5980	4.275	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	106.5795	0.169	2	106.5795	0.029	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	106.0945	0.144	2	106.0945	0.021	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CH3)	106.6113	0.483	6	106.6113	0.234	6	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	108.2955	2.688	2	108.2955	7.224	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HS)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(CC[6a]HS)(SC[6a]OO)(CH3)	108.1060	1.131	2	108.1060	1.280	2	107.2169	1.980	98	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a,6a]C[6a])(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)2	106.4070	2.469	2	106.4070	6.097	2	106.1167	2.003	43	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]CH)(SC[6a]OO)2	105.9298	1.463	19	105.9298	2.140	19	106.1167	2.003	43	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]C[5]H)(SC[6a]OO)2	106.2572	1.317	4	106.2572	1.734	4	106.1167	2.003	43	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)2	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(CC[6a]HH)(SC[6a]OO)2	106.2505	1.395	18	106.2505	1.945	18	106.1167	2.003	43	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	107.2503	1.096	6	107.2503	1.202	6	107.2503	1.202	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	107.6355	1.126	2	107.6355	1.269	2	106.9855	0.608	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[3]C)(O)2	O(SC[6a]NO)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	106.6605	0.409	4	106.6605	0.167	4	106.9855	0.608	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[3x6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[3x6]S)(O)2	O(SC[6a]NO)	N(C[3x6]C[6,6]3)(SC[6a]OO)2	107.4825	1.814	4	107.4825	3.292	4	107.4825	3.292	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	107.9710	2.394	2	107.9710	5.732	2	107.2635	2.640	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[4]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[4]C)(O)2	O(SC[6a]NO)	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	106.5560	0.430	2	106.5560	0.185	2	107.2635	2.640	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	S(C[6a]C[6a]2)(NC[5]C)(O)2	O(SC[6a]NO)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	108.5685	2.416	2	108.5685	5.838	2	108.5685	5.838	2	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[5]S)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[5]S)(O)2	O(SC[6a]NO)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	106.4730	1.423	4	106.4730	2.025	4	106.4730	2.025	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	107.0745	1.022	2	107.0745	1.044	2	107.1185	0.358	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:C-4:S-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	107.1625	0.151	2	107.1625	0.023	2	107.1185	0.358	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.5222	2.390	12	108.5222	5.710	12	108.1235	4.112	20	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	107.8780	1.227	6	107.8780	1.506	6	108.1235	4.112	20	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:C-4:	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NC[6]C)(O)2	O(SC[6a]NO)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	106.4680	0.168	2	106.4680	0.028	2	108.1235	4.112	20	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]F)(SC[6a]OO)2	106.2873	1.314	4	106.2873	1.726	4	106.5111	4.311	15	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6,6a]C[6]H)(SC[6a]OO)2	106.8883	2.273	3	106.8883	5.165	3	106.5111	4.311	15	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	C[6]-4:S-4:S-4:	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)2	S(C[6a]C[6a]2)(NC[6]S)(O)2	O(SC[6a]NO)	N(C[6]C[6]2H)(SC[6a]OO)2	106.4815	2.513	8	106.4815	6.316	8	106.5111	4.311	15	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	In-4:S-4:C-4:	S(C[6a]C[6a]2)(NInC)(O)2	O(SC[6a]NO)	N(InN[6]NN)(SC[6a]OO)(CCHH)	S(C[6a]C[6a]2)(NInC)(O)2	O(SC[6a]NO)	N(InN[6]NN)(SC[6a]OO)(CCHH)	109.6633	3.362	4	109.6633	11.305	4	109.6633	11.305	4	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CH3)	109.2980	2.861	2	109.2980	8.185	2	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)2	S(C[6a]C[6a,6a]C[6a])(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)2	109.5235	2.766	4	109.5235	7.650	4	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC3)(CH3)	108.9835	3.927	2	108.9835	15.418	2	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(CCHH)	106.9895	1.313	14	106.9895	1.724	14	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(CH3)	107.3601	1.148	26	107.3601	1.317	26	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)2	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)2	106.8455	0.781	177	106.8455	0.610	177	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[3]HH)(CCHH)	106.4228	0.312	4	106.4228	0.098	4	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]CH)(CCHH)	107.3667	0.474	4	107.3667	0.225	4	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(CCHH)	106.9855	0.717	32	106.9855	0.514	32	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(CH3)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[5]HH)(CH3)	106.8410	0.385	2	106.8410	0.148	2	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)(CCHH)	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)(CCHH)	106.3540	0.518	6	106.3540	0.268	6	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)2	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CC[6]HH)2	106.5650	0.188	2	106.5650	0.035	2	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)2	S(C[6a]C[6a]2)(NCC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CH3)2	106.8030	0.181	2	106.8030	0.033	2	106.9775	1.029	277	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:Ga-4:	S(C[6a]C[6a]2)(NGaC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(GaN3)	S(C[6a]C[6a]2)(NGaC)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCHH)(GaN3)	109.3375	3.665	2	109.3375	13.432	2	109.3375	13.432	2	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:S-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(SO3)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)(CCCH)(SO3)	105.9195	0.302	2	105.9195	0.091	2	105.9195	0.091	2	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCCH)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCCH)	106.9482	2.880	16	106.9482	8.293	16	106.7105	4.997	42	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCHH)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CCHH)	106.4780	1.687	18	106.4780	2.846	18	106.7105	4.997	42	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[6]HH)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CC[6]HH)	106.5837	2.664	4	106.5837	7.098	4	106.7105	4.997	42	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:O-1:O-1:	S-4:	S-4:S-4:C-4:	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CH3)	S(C[6a]C[6a]2)(NCS)(O)2	O(SC[6a]NO)	N(SC[6a]OO)2(CH3)	106.9330	1.698	4	106.9330	2.883	4	106.7105	4.997	42	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(NCC)(NCH)(O)2	O(SNNO)	N(CC[6a]HH)2(SNOO)	S(NCC)(NCH)(O)2	O(SNNO)	N(CC[6a]HH)2(SNOO)	108.8498	4.229	4	108.8498	17.886	4	108.1098	12.046	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(NCC)(NHH)(O)2	O(SNNO)	N(CC[6a]HH)(CCHH)(SNOO)	S(NCC)(NHH)(O)2	O(SNNO)	N(CC[6a]HH)(CCHH)(SNOO)	106.6300	0.049	2	106.6300	0.002	2	108.1098	12.046	6	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(NCC)(NCH)(O)2	O(SNNO)	N(SNOO)(CH3)2	S(NCC)(NCH)(O)2	O(SNNO)	N(SNOO)(CH3)2	109.4345	4.149	2	109.4345	17.211	2	109.4345	17.211	2	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N[5]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5]C[5]2)(NCC)(O)2	O(SN[5]NO)	N(SN[5]OO)(CH3)2	S(N[5]C[5]2)(NCC)(O)2	O(SN[5]NO)	N(SN[5]OO)(CH3)2	105.7860	0.447	2	105.7860	0.200	2	105.7860	0.200	2	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6]C[5a])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	108.2272	1.227	4	108.2272	1.506	4	108.9106	0.996	48	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a,6a]C[5a,6])(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	110.3390	3.031	2	110.3390	9.185	2	108.9106	0.996	48	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(N[5a]C[5a]2)(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	S(N[5a]C[5a]2)(NCC)(O)2	O(SN[5a]NO)	N(SN[5a]OO)(CH3)2	108.9077	0.814	42	108.9077	0.662	42	108.9106	0.996	48	107.1698	2.322	621	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:1:1:	4:	6:4:1:	N-3:C[6a]-3:O-1:O-1:	S-4:	B[5x3,5x5,20x6]-6:S-4:H-1:	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	N(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a]OO)(H)	S(NB[5x3,5x5,20x6]H)(C[6a]C[6a]2)(O)2	O(SC[6a]NO)	N(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a]OO)(H)	107.7689	1.745	10	107.7689	3.044	10	107.7689	3.044	10	107.7689	3.044	10	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:N-2:O-1:	S-4:	C[3x6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	O(SC[6a]NN)	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	S(C[6a]C[6a]2)(NC[3x6]H)(NS)(O)	O(SC[6a]NN)	N(C[3x6]C[6,6]3)(SC[6a]NO)(H)	110.4640	0.390	2	110.4640	0.152	2	110.4640	0.152	2	109.0540	6.040	3	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:N-2:O-1:	S-4:	C[6,6]-4:S-4:H-1:	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	O(SC[6a]NN)	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	S(C[6a]C[6a]2)(NC[6,6]H)(NS)(O)	O(SC[6a]NN)	N(C[6,6]C[4,6,6]C[6,6]H)(SC[6a]NO)(H)	106.2340	0.000	1	106.2340	0.000	1	106.2340	0.000	1	109.0540	6.040	3	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:3:3:1:	4:	4:4:4:	N-3:N-3:N-3:O-1:	S-4:	S-4:C-4:C-4:	S(NCC)3(O)	O(SN3)	N(SNNO)(CH3)2	S(NCC)3(O)	O(SN3)	N(SNNO)(CH3)2	111.1975	4.164	6	111.1975	17.335	6	111.1975	17.335	6	111.1975	17.335	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	106.6145	0.165	2	106.6145	0.027	2	106.6228	0.269	6	106.6228	0.269	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C[6a]-3:S-4:	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	S(NC[5a]C[6a])(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SCOO)	106.6270	0.663	4	106.6270	0.440	4	106.6228	0.269	6	106.6228	0.269	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6]-3:S-4:H-1:	S(NC[6]H)(CC3)(O)2	O(SCNO)	N(C[6]C[6]2)(SCOO)(H)	S(NC[6]H)(CC3)(O)2	O(SCNO)	N(C[6]C[6]2)(SCOO)(H)	108.1850	1.672	2	108.1850	2.794	2	108.1850	2.794	2	107.1247	3.545	16	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CCHH)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CCHH)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	107.2550	2.558	2	107.2550	6.545	2	106.9732	3.678	14	107.1247	3.545	16	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:H-1:	S(NC[6a]H)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	S(NC[6a]H)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(H)	106.9262	1.932	12	106.9262	3.734	12	106.9732	3.678	14	107.1247	3.545	16	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:C-4:S-4:	S(NC[5a]C)(CCHH)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	S(NC[5a]C)(CCHH)(O)2	O(SCNO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	106.4635	0.370	2	106.4635	0.137	2	106.4635	0.137	2	108.1116	3.078	22	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5a]-3:S-4:C-4:	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	S(NC[5a]C)(CH3)(O)2	O(SCNO)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	106.3265	0.319	2	106.3265	0.102	2	106.3265	0.102	2	108.1116	3.078	22	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:C-4:S-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CCHH)(SCOO)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(CCHH)(SCOO)	108.0932	1.292	10	108.0932	1.669	10	108.0932	1.669	10	108.1116	3.078	22	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CC3)	S(NC[6a]C)(CF3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CC3)	110.9490	0.254	4	110.9490	0.065	4	108.9930	4.478	8	108.1116	3.078	22	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CH3)	S(NC[6a]C)(CH3)(O)2	O(SCNO)	N(C[6a]C[6a]2)(SCOO)(CH3)	107.0370	0.426	4	107.0370	0.182	4	108.9930	4.478	8	108.1116	3.078	22	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5,5]-4:S-4:H-1:	S(NC[5,5]H)(CHHS)(O)2	O(SCNO)	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	S(NC[5,5]H)(CHHS)(O)2	O(SCNO)	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	109.0250	4.462	2	109.0250	19.908	2	109.0250	19.908	2	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CC3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	S(NC[5]H)(CC3)(O)2	O(SCNO)	N(C[5]C[5,6a]C[5]H)(SCOO)(H)	107.7480	2.602	2	107.7480	6.771	2	106.5734	1.432	18	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CCHH)(O)2	O(SCNO)	N(C[5]C[5,5]C[5]H)(SCOO)(H)	S(NC[5]H)(CCHH)(O)2	O(SCNO)	N(C[5]C[5,5]C[5]H)(SCOO)(H)	106.4420	2.383	2	106.4420	5.678	2	106.5734	1.432	18	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(NC[5]H)(CH3)(O)2	O(SCNO)	N(C[5]C[5]2Fe)(SCOO)(H)	S(NC[5]H)(CH3)(O)2	O(SCNO)	N(C[5]C[5]2Fe)(SCOO)(H)	106.4244	0.823	14	106.4244	0.677	14	106.5734	1.432	18	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(CC3)(O)2	O(SCNO)	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	S(NC[6]H)(CC3)(O)2	O(SCNO)	N(C[6]C[6,6a]C[6]H)(SCOO)(H)	107.3065	0.777	2	107.3065	0.604	2	107.4085	0.769	4	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	C[6]-4:S-4:H-1:	S(NC[6]H)(CH3)(O)2	O(SCNO)	N(C[6]C[6]2H)(SCOO)(H)	S(NC[6]H)(CH3)(O)2	O(SCNO)	N(C[6]C[6]2H)(SCOO)(H)	107.5105	1.289	2	107.5105	1.662	2	107.4085	0.769	4	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	S-4:S-4:Cl-1:	S(NClS)(CH3)(O)2	O(SCNO)	N(SCOO)2(Cl)	S(NClS)(CH3)(O)2	O(SCNO)	N(SCOO)2(Cl)	105.7428	2.152	4	105.7428	4.633	4	105.7428	4.633	4	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:O-1:O-1:	S-4:	S-4:Si-4:H-1:	S(NSiH)(CH3)(O)2	O(SCNO)	N(SCOO)(SiC3)(H)	S(NSiH)(CH3)(O)2	O(SCNO)	N(SCOO)(SiC3)(H)	108.3395	1.609	4	108.3395	2.589	4	108.3395	2.589	4	106.9479	3.026	32	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[3x6]-4:S-4:S-4:	S(NC[3x6]S)(CH3)(O)2	O(SCNO)	N(C[3x6]C[6,6]3)(SCOO)2	S(NC[3x6]S)(CH3)(O)2	O(SCNO)	N(C[3x6]C[6,6]3)(SCOO)2	108.1317	0.863	4	108.1317	0.744	4	108.1317	0.744	4	107.6660	0.974	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:O-1:O-1:	S-4:	C[5]-4:S-4:C-4:	S(NC[5]C)(CH3)(O)2	O(SCNO)	N(C[5]C[5]O[5]H)(SCOO)(CH3)	S(NC[5]C)(CH3)(O)2	O(SCNO)	N(C[5]C[5]O[5]H)(SCOO)(CH3)	106.7345	0.187	2	106.7345	0.035	2	106.7345	0.035	2	107.6660	0.974	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-3:S-4:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(CC[6a]C[5])(SCOO)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(CC[6a]C[5])(SCOO)(H)	106.4340	3.258	2	106.4340	10.617	2	106.4340	10.617	2	106.4340	10.617	2	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:O-1:O-1:	S-4:	C[6a]-3:S-4:C-4:	S(C[5]C[5]2H)(NC[6a]C)(O)2	O(SC[5]NO)	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	S(C[5]C[5]2H)(NC[6a]C)(O)2	O(SC[5]NO)	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	109.4350	3.874	2	109.4350	15.004	2	109.4350	15.004	2	109.4350	15.004	2	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(CC3)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	S(CC3)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	106.6920	0.000	1	106.6920	0.000	1	108.0701	0.945	7	107.9063	0.853	9	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(CC[5a]HH)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	S(CC[5a]HH)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	108.0395	0.347	2	108.0395	0.121	2	108.0701	0.945	7	107.9063	0.853	9	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(CFFP)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	S(CFFP)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	108.9955	1.117	2	108.9955	1.247	2	108.0701	0.945	7	107.9063	0.853	9	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(CH3)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	S(CH3)(NHH)(O)2	O(SCNO)	N(SCOO)(H)2	107.8645	0.777	2	107.8645	0.604	2	108.0701	0.945	7	107.9063	0.853	9	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:O-1:O-1:	S-4:	S-4:H-1:H-1:	S(C[6]C[6]2Ru)(NHH)(O)2	O(SC[6]NO)	N(SC[6]OO)(H)2	S(C[6]C[6]2Ru)(NHH)(O)2	O(SC[6]NO)	N(SC[6]OO)(H)2	107.3330	0.554	2	107.3330	0.307	2	107.3330	0.307	2	107.9063	0.853	9	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:2:1:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:N-2:H-1:	S(C[5]C[5]2Fe)(NHN)(O)2	O(SC[5]NO)	N(SC[5]OO)(NC)(H)	S(C[5]C[5]2Fe)(NHN)(O)2	O(SC[5]NO)	N(SC[5]OO)(NC)(H)	105.3203	2.844	4	105.3203	8.088	4	105.3203	8.088	4	105.3203	8.088	4	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-3:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(SCOO)(CCH)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(SCOO)(CCH)(H)	106.9207	1.168	6	106.9207	1.365	6	106.9207	1.365	6	106.9207	1.365	6	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	107.9436	1.162	16	107.9436	1.350	16	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[5]HH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[5]HH)(SCOO)(H)	108.0330	0.565	4	108.0330	0.319	4	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6]CH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6]CH)(SCOO)(H)	106.3015	1.040	2	106.3015	1.082	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]CP)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]CP)(SCOO)(H)	107.8410	1.737	2	107.8410	3.016	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]SiH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]SiH)(SCOO)(H)	108.1990	1.268	4	108.1990	1.607	4	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]SnH)(SCOO)(H)	S(CC3)(NCH)(O)2	O(SCNO)	N(CC[6a]SnH)(SCOO)(H)	106.3550	3.509	2	106.3550	12.311	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC[5]HH)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	S(CC[5]HH)(NCH)(O)2	O(SCNO)	N(CCCH)(SCOO)(H)	107.2558	1.423	4	107.2558	2.025	4	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	N(CC[6a]HH)(SCOO)(H)	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	N(CC[6a]HH)(SCOO)(H)	107.3530	0.676	2	107.3530	0.457	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	S(CF3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	110.2155	0.780	2	110.2155	0.608	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	O(SCNO)	N(CC[5]HH)(SCOO)(H)	S(CF3)(NCH)(O)2	O(SCNO)	N(CC[5]HH)(SCOO)(H)	109.5928	0.456	6	109.5928	0.208	6	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	O(SCNO)	N(CC[6]CH)(SCOO)(H)	S(CF3)(NCH)(O)2	O(SCNO)	N(CC[6]CH)(SCOO)(H)	110.4025	0.582	2	110.4025	0.339	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CF3)(NCH)(O)2	O(SCNO)	N(CC[6]HH)(SCOO)(H)	S(CF3)(NCH)(O)2	O(SCNO)	N(CC[6]HH)(SCOO)(H)	109.6385	0.122	2	109.6385	0.015	2	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(CCHH)(SCOO)(H)	107.1929	1.215	20	107.1929	1.477	20	107.9217	2.210	68	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(CCHH)(NCH)(O)2	O(SCNO)	N(SCOO)(CH3)(H)	S(CCHH)(NCH)(O)2	O(SCNO)	N(SCOO)(CH3)(H)	106.7195	0.719	2	106.7195	0.517	2	107.5384	2.781	8	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	N(SCOO)(CH3)(H)	S(CC[6a]HH)(NCH)(O)2	O(SCNO)	N(SCOO)(CH3)(H)	108.4190	1.987	4	108.4190	3.949	4	107.5384	2.781	8	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(CH3)(NCH)(O)2	O(SCNO)	N(SCOO)(CC3)(H)	S(CH3)(NCH)(O)2	O(SCNO)	N(SCOO)(CC3)(H)	106.5960	0.942	2	106.5960	0.887	2	107.5384	2.781	8	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:S-4:F-1:	S(CF3)(NFS)(O)2	O(SCNO)	N(SCOO)2(F)	S(CF3)(NFS)(O)2	O(SCNO)	N(SCOO)2(F)	106.5182	1.111	4	106.5182	1.233	4	106.5182	1.233	4	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:O-1:O-1:	S-4:	S-4:S-4:H-1:	S(CF3)(NHS)(O)2	O(SCNO)	N(SCOO)(SNOO)(H)	S(CF3)(NHS)(O)2	O(SCNO)	N(SCOO)(SNOO)(H)	107.8885	0.848	2	107.8885	0.719	2	107.8885	0.719	2	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[3x6]-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[3x6]C[6,6]3)(NCH)(O)2	O(SC[3x6]NO)	N(SC[3x6]OO)(CC3)(H)	S(C[3x6]C[6,6]3)(NCH)(O)2	O(SC[3x6]NO)	N(SC[3x6]OO)(CC3)(H)	109.0670	0.205	2	109.0670	0.042	2	108.1983	1.132	4	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[3x6]-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[3x6]C[6,6]3)(NCH)(O)2	O(SC[3x6]NO)	N(SC[3x6]OO)(CC[6a]HH)(H)	S(C[3x6]C[6,6]3)(NCH)(O)2	O(SC[3x6]NO)	N(SC[3x6]OO)(CC[6a]HH)(H)	107.3295	0.579	2	107.3295	0.335	2	108.1983	1.132	4	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	N(CC[6a]HH)(SC[5]OO)(H)	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	N(CC[6a]HH)(SC[5]OO)(H)	106.7275	0.624	2	106.7275	0.390	2	106.7275	0.390	2	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:O-1:O-1:	S-4:	C[3]-4:S-4:H-1:	S(C[5]C[5]2Fe)(NC[3]H)(O)2	O(SC[5]NO)	N(C[3]C[3]2H)(SC[5]OO)(H)	S(C[5]C[5]2Fe)(NC[3]H)(O)2	O(SC[5]NO)	N(C[3]C[3]2H)(SC[5]OO)(H)	106.8335	2.000	2	106.8335	4.002	2	106.8335	4.002	2	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:O-1:O-1:	S-4:	C[5]-4:S-4:H-1:	S(C[5]C[5]2Fe)(NC[5]H)(O)2	O(SC[5]NO)	N(C[5]C[5]2H)(SC[5]OO)(H)	S(C[5]C[5]2Fe)(NC[5]H)(O)2	O(SC[5]NO)	N(C[5]C[5]2H)(SC[5]OO)(H)	107.0695	1.546	2	107.0695	2.391	2	107.0695	2.391	2	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:O-1:O-1:	S-4:	S-4:C-4:H-1:	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	N(SC[5]OO)(CCHH)(H)	S(C[5]C[5]2Fe)(NCH)(O)2	O(SC[5]NO)	N(SC[5]OO)(CCHH)(H)	106.9083	1.056	10	106.9083	1.115	10	106.9083	1.115	10	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:O-1:O-1:	S-4:	C-4:S-4:H-1:	S(C[6]C[6]2H)(NCH)(O)2	O(SC[6]NO)	N(CC[6a]HH)(SC[6]OO)(H)	S(C[6]C[6]2H)(NCH)(O)2	O(SC[6]NO)	N(CC[6a]HH)(SC[6]OO)(H)	107.1970	0.779	2	107.1970	0.607	2	107.1970	0.607	2	107.6766	2.077	104	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCH)	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCH)	106.8340	0.215	2	106.8340	0.046	2	106.9603	0.152	4	106.9603	0.152	4	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:C-3:	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCN)	S(CH3)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)(CCN)	107.0865	0.588	2	107.0865	0.345	2	106.9603	0.152	4	106.9603	0.152	4	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CCHH)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	S(CCHH)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	107.3120	0.423	2	107.3120	0.179	2	107.1260	0.407	12	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	S(CC[5,5,6]HH)(NCC)(O)2	O(SCNO)	N(CCHH)2(SCOO)	107.5740	0.479	2	107.5740	0.230	2	107.1260	0.407	12	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CCCH)(CCHH)(SCOO)	S(CH3)(NCC)(O)2	O(SCNO)	N(CCCH)(CCHH)(SCOO)	106.9765	0.817	2	106.9765	0.667	2	107.1260	0.407	12	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[6]HH)(CCHH)(SCOO)	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[6]HH)(CCHH)(SCOO)	107.2045	1.493	2	107.2045	2.228	2	107.1260	0.407	12	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:C-4:S-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[6a]HH)2(SCOO)	S(CH3)(NCC)(O)2	O(SCNO)	N(CC[6a]HH)2(SCOO)	106.8445	0.331	4	106.8445	0.110	4	107.1260	0.407	12	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:C-4:	S(CH3)(NCC)(O)2	O(SCNO)	N(CCHH)(SCOO)(CH3)	S(CH3)(NCC)(O)2	O(SCNO)	N(CCHH)(SCOO)(CH3)	106.6925	0.760	2	106.6925	0.578	2	106.6925	0.578	2	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	C-4:S-4:S-4:	S(CH3)(NCS)(O)2	O(SCNO)	N(CC[6a]HH)(SCOO)2	S(CH3)(NCS)(O)2	O(SCNO)	N(CC[6a]HH)(SCOO)2	106.5768	1.422	4	106.5768	2.021	4	106.5768	2.021	4	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(CC[6]HH)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)2	S(CC[6]HH)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)2	106.9793	0.877	4	106.9793	0.769	4	106.9344	0.330	10	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536
952	863	956	0:SP3_SP2_SP3	S	O	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:O-1:O-1:	S-4:	S-4:C-4:C-4:	S(CC[6a]CH)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)2	S(CC[6a]CH)(NCC)(O)2	O(SCNO)	N(SCOO)(CH3)2	106.9045	0.360	6	106.9045	0.130	6	106.9344	0.330	10	106.9481	0.561	28	106.9218	3.116	3536	106.9218	3.116	3536