956	490	940	0:SP2_SP-NON_SP3	N	C	P	2:4:4:	4:4:3:1:	3:3:	P-2:C-4:C-4:	C-4:C-4:N-3:H-1:	N[6]-3:N-3:	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	P(N[6]C[6]2)(NCC)	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	P(N[6]C[6]2)(NCC)	123.5580	6.053	2	123.5580	36.637	2	123.5580	36.637	2	123.5580	36.637	2	122.4625	106.153	6	122.4625	106.153	6
956	490	940	0:SP2_SP-NON_SP3	N	C	P	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	N-3:Cl-1:	N(CCCH)2(PCl)	C(CH3)2(NCP)(H)	P(NCC)(Cl)	N(CCCH)2(PCl)	C(CH3)2(NCP)(H)	P(NCC)(Cl)	122.1330	17.863	2	122.1330	319.084	2	122.1330	319.084	2	122.1330	319.084	2	122.4625	106.153	6	122.4625	106.153	6
956	490	940	0:SP2_SP-NON_SP3	N	C	P	4:4:2:	4:4:3:1:	3:2:	C-4:C-4:P-2:	C-4:C-4:N-3:H-1:	N-3:N-2:	N(CCCH)2(PN)	C(CH3)2(NCP)(H)	P(NCC)(NN)	N(CCCH)2(PN)	C(CH3)2(NCP)(H)	P(NCC)(NN)	121.6965	13.086	2	121.6965	171.255	2	121.6965	171.255	2	121.6965	171.255	2	122.4625	106.153	6	122.4625	106.153	6
956	490	940	0:SP3_SP-NON_SP3	N	C	P	2:4:4:	4:4:3:1:	3:3:	P-2:C-4:C-4:	C-4:C-4:N-3:H-1:	N[6]-3:N-3:	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	P(N[6]C[6]2)(NCC)	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	P(N[6]C[6]2)(NCC)	122.8555	6.227	2	122.8555	38.782	2	122.8555	38.782	2	122.8555	38.782	2	122.8555	38.782	2	122.8555	38.782	2
956	490	941	0:SP2_SP2_SP3	N	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:H-1:	P-4:N-3:H-1:H-1:	C[5]-3:N-3:	N(NC[5])(CHHP)(H)	C(PC[6a]2O)(NHN)(H)2	N(C[5]C[5,6a]2)(NCH)	N(NC[5])(CHHP)(H)	C(PC[6a]2O)(NHN)(H)2	N(C[5]C[5,6a]2)(NCH)	116.2020	0.488	2	116.2020	0.238	2	116.2020	0.238	2	116.2020	0.238	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:	N(NC[6])(CH3)2	C(NCN)(H)3	N(C[6]C[6,6a]N[6])(NCC)	N(NC[6])(CH3)2	C(NCN)(H)3	N(C[6]C[6,6a]N[6])(NCC)	107.4390	3.210	2	107.4390	10.306	2	107.4390	10.306	2	107.4390	10.306	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	2:4:4:	3:1:1:1:	6:3:	N-2:C-4:C-4:	N-3:H-1:H-1:H-1:	Nb[5]-6:N-3:	N(NNb[5])(CH3)2	C(NCN)(H)3	N(Nb[5]O[5]2Cl3)(NCC)	N(NNb[5])(CH3)2	C(NCN)(H)3	N(Nb[5]O[5]2Cl3)(NCC)	113.7527	1.452	6	113.7527	2.108	6	113.7527	2.108	6	113.7527	2.108	6	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:2:4:	3:1:1:1:	3:3:	C[5]-3:N-2:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:	N(C[5]N[5]S[5])(NC[6])(CH3)	C(NC[5]N)(H)3	N(C[6]C[6,6a]2)(NC[5]C)	N(C[5]N[5]S[5])(NC[6])(CH3)	C(NC[5]N)(H)3	N(C[6]C[6,6a]2)(NC[5]C)	115.2620	0.000	1	115.2620	0.000	1	115.2620	0.000	1	115.2620	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:2:4:	3:1:1:1:	6:3:	C[6a]-3:N-2:C-4:	N-3:H-1:H-1:H-1:	Nb[5]-6:N-3:	N(C[6a]C[6a]2)(NNb[5])(CH3)	C(NC[6a]N)(H)3	N(Nb[5]O[5]2Cl3)(NC[6a]C)	N(C[6a]C[6a]2)(NNb[5])(CH3)	C(NC[6a]N)(H)3	N(Nb[5]O[5]2Cl3)(NC[6a]C)	117.1690	0.000	1	117.1690	0.000	1	117.1690	0.000	1	117.1690	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:2:4:	3:4:1:1:	3:3:	C[6a]-3:N-2:C-4:	N-3:C-4:H-1:H-1:	C[5]-3:N-3:	N(C[6a]C[6a]2)(NC[5])(CCHH)	C(NC[6a]N)(CH3)(H)2	N(C[5]C[5,6a]C[5])(NC[6a]C)	N(C[6a]C[6a]2)(NC[5])(CCHH)	C(NC[6a]N)(CH3)(H)2	N(C[5]C[5,6a]C[5])(NC[6a]C)	124.7730	0.000	1	124.7730	0.000	1	124.7730	0.000	1	124.7730	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:1:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a]2)(CH3)(NO)	C(NC[6a]N)(H)3	N(NC[6a]C)(O)	N(C[6a]C[6a]2)(CH3)(NO)	C(NC[6a]N)(H)3	N(NC[6a]C)(O)	120.9915	0.367	2	120.9915	0.135	2	120.9915	0.135	2	120.9915	0.135	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:N-2:	N(C[5a]N[5a]2)(CH3)(NN)	C(NC[5a]N)(H)3	N(NC[5a]C)(NN)	N(C[5a]N[5a]2)(CH3)(NN)	C(NC[5a]N)(H)3	N(NC[5a]C)(NN)	121.8475	0.224	2	121.8475	0.050	2	121.8475	0.050	2	120.8425	1.398	4	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:N-2:	N(C[6a]C[6a]2)(CH3)(NN)	C(NC[6a]N)(H)3	N(NC[6a]C)(NC[5])	N(C[6a]C[6a]2)(CH3)(NN)	C(NC[6a]N)(H)3	N(NC[6a]C)(NC[5])	119.6090	0.000	1	119.6090	0.000	1	119.8375	0.104	2	120.8425	1.398	4	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:N-2:	N(C[6a]C[6a]2)(CH3)(NN)	C(NC[6a]N)(H)3	N(NC[6a]C)(NC[6])	N(C[6a]C[6a]2)(CH3)(NN)	C(NC[6a]N)(H)3	N(NC[6a]C)(NC[6])	120.0660	0.000	1	120.0660	0.000	1	119.8375	0.104	2	120.8425	1.398	4	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CC[5]O)(CH3)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CC[5]O)(CH3)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	122.5840	0.397	4	122.5840	0.158	4	119.4632	24.071	13	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	122.1822	0.695	5	122.1822	0.482	5	119.4632	24.071	13	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CHN)(NCC)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CHN)(NCC)	109.7785	0.337	2	109.7785	0.114	2	119.4632	24.071	13	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CSS)(NCC)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CSS)(NCC)	116.1085	0.559	2	116.1085	0.313	2	119.4632	24.071	13	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[5]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[5]N[5]2)(CH3)(NC)	C(NC[5]N)(H)3	N(CC[6a]H)(NC[5]C)	N(C[5]N[5]2)(CH3)(NC)	C(NC[5]N)(H)3	N(CC[6a]H)(NC[5]C)	123.1975	0.823	4	123.1975	0.678	4	123.1975	0.678	4	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[5a]N[5a]2)(CH3)(NC)	C(NC[5a]N)(H)3	N(CC[5a]H)(NC[5a]C)	N(C[5a]N[5a]2)(CH3)(NC)	C(NC[5a]N)(H)3	N(CC[5a]H)(NC[5a]C)	123.7700	0.236	6	123.7700	0.056	6	123.7700	0.056	6	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:C-3:	N(C[5a]N[5a]2)(CH3)(NC)	C(NC[5a]N)(H)3	N(NC[5a]C)(CC[5]H)	N(C[5a]N[5a]2)(CH3)(NC)	C(NC[5a]N)(H)3	N(NC[5a]C)(CC[5]H)	122.9770	0.000	1	122.9770	0.000	1	122.9770	0.000	1	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6]C[6]N[6])(CH3)(NC)	C(NC[6]N)(H)3	N(CC[5]H)(NC[6]C)	N(C[6]C[6]N[6])(CH3)(NC)	C(NC[6]N)(H)3	N(CC[5]H)(NC[6]C)	121.5700	0.000	1	121.5700	0.000	1	121.8858	0.047	4	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6]C[6]N[6])(CH3)(NC)	C(NC[6]N)(H)3	N(CC[6a]H)(NC[6]C)	N(C[6]C[6]N[6])(CH3)(NC)	C(NC[6]N)(H)3	N(CC[6a]H)(NC[6]C)	121.9910	0.066	3	121.9910	0.004	3	121.8858	0.047	4	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]2)(NC[6a]C)	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]2)(NC[6a]C)	116.8470	0.000	1	116.8470	0.000	1	120.9461	1.788	14	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]H)(NC[6a]C)	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]H)(NC[6a]C)	120.5665	0.493	2	120.5665	0.243	2	120.9461	1.788	14	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[5a]H)(NC[6a]C)	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[5a]H)(NC[6a]C)	121.5653	0.507	4	121.5653	0.257	4	120.9461	1.788	14	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]H)(NC[6a]C)	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]H)(NC[6a]C)	121.2864	0.682	7	121.2864	0.466	7	120.9461	1.788	14	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:C-3:	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	N(NC[6a]C)(CC[5]H)	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	N(NC[6a]C)(CC[5]H)	120.3810	0.000	1	120.3810	0.000	1	120.3810	0.000	1	121.2227	9.903	43	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:3:1:1:	3:1:	C[6a]-3:C-4:N-2:	C[6a]-3:N-3:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a]2)(CC[6a]HH)(NO)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	N(NC[6a]C)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(NO)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	N(NC[6a]C)(O)	121.0710	0.000	1	121.0710	0.000	1	121.0710	0.000	1	121.2485	0.063	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:3:1:1:	3:1:	C[6a]-3:C-4:N-2:	N-3:C-3:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(COO)(H)2	N(NC[6a]C)(O)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(COO)(H)2	N(NC[6a]C)(O)	121.4260	0.000	1	121.4260	0.000	1	121.4260	0.000	1	121.2485	0.063	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:3:1:1:	3:3:	C-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]O)(CCHH)(NC)	C(CCC)(NCN)(H)2	N(CCH)(NCC)	N(CC[6a]O)(CCHH)(NC)	C(CCC)(NCN)(H)2	N(CCH)(NCC)	122.3000	0.000	1	122.3000	0.000	1	122.3000	0.000	1	122.3000	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:4:1:1:	3:1:	C[6a]-3:C-4:N-2:	N-3:C-4:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a,6a]C[6a])(CCHH)(NO)	C(NC[6a]N)(CHHS)(H)2	N(NC[6a]C)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(NO)	C(NC[6a]N)(CHHS)(H)2	N(NC[6a]C)(O)	115.4970	0.000	1	115.4970	0.000	1	120.5544	4.413	8	120.5544	4.413	8	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:4:1:1:	3:1:	C[6a]-3:C-4:N-2:	N-3:C-4:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(CCHH)(H)2	N(NC[6a]C)(O)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(CCHH)(H)2	N(NC[6a]C)(O)	121.5830	0.000	1	121.5830	0.000	1	120.5544	4.413	8	120.5544	4.413	8	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	3:4:1:1:	3:1:	C[6a]-3:C-4:N-2:	N-3:C-4:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(CH3)(H)2	N(NC[6a]C)(O)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(CH3)(H)2	N(NC[6a]C)(O)	121.2258	0.557	6	121.2258	0.310	6	120.5544	4.413	8	120.5544	4.413	8	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	3:4:2:	4:3:1:1:	3:1:	C[6a]-3:C-4:N-2:	C-4:N-3:H-1:H-1:	N-3:O-1:	N(C[6a]C[6a]2)(CCHH)(NO)	C(CN[6]HH)(NC[6a]N)(H)2	N(NC[6a]C)(O)	N(C[6a]C[6a]2)(CCHH)(NO)	C(CN[6]HH)(NC[6a]N)(H)2	N(NC[6a]C)(O)	121.1830	0.430	2	121.1830	0.185	2	121.1830	0.185	2	121.1830	0.185	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:O-1:	N-3:H-1:H-1:H-1:	N-3:N-3:	N(CH3)(NN)(O)	C(NNO)(H)3	N(NC[6a]H)(NCO)	N(CH3)(NN)(O)	C(NNO)(H)3	N(NC[6a]H)(NCO)	118.2240	0.000	1	118.2240	0.000	1	118.2240	0.000	1	118.2240	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	N(CBrC)(NCH)	N(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	N(CBrC)(NCH)	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:1:	3:3:3:1:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-3:N-3:H-1:	C[5a]-3:N-3:	N(CC[6a]CH)(NC[5a])(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	N(C[5a]C[5a,6a]C[5a])(NCH)	N(CC[6a]CH)(NC[5a])(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	N(C[5a]C[5a,6a]C[5a])(NCH)	118.9050	0.000	1	118.9050	0.000	1	118.9050	0.000	1	118.9050	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:1:	4:4:3:1:	3:3:	C-4:N-2:H-1:	C-4:C-4:N-3:H-1:	C-3:N-3:	N(CCCH)(NC)(H)	C(CH3)2(NHN)(H)	N(CCC)(NCH)	N(CCCH)(NC)(H)	C(CH3)2(NHN)(H)	N(CCC)(NCH)	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	111.3810	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:N-3:	C-4:N-3:	N(CC3)(NC)(O)	C(CH3)3(NNO)	N(CCHH)(NCO)	N(CC3)(NC)(O)	C(CH3)3(NNO)	N(CCHH)(NCO)	114.0470	0.000	1	114.0470	0.000	1	114.0470	0.000	1	114.0470	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:N-2:	N-3:H-1:H-1:H-1:	N-3:N-3:	N(CH3)(OPd)(NN)	C(NNO)(H)3	N(NC[6]Pd)(NCO)	N(CH3)(OPd)(NN)	C(NNO)(H)3	N(NC[6]Pd)(NCO)	121.7760	0.000	1	121.7760	0.000	1	121.1723	0.466	6	121.1723	0.466	6	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:N-2:	N-3:H-1:H-1:H-1:	N-3:N-3:	N(CH3)(OPd)(NN)	C(NNO)(H)3	N(NC[6a]Pd)(NCO)	N(CH3)(OPd)(NN)	C(NNO)(H)3	N(NC[6a]Pd)(NCO)	121.0516	0.688	5	121.0516	0.473	5	121.1723	0.466	6	121.1723	0.466	6	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:2:	4:4:3:3:	3:3:	C-4:O-2:N-2:	C-4:C-4:C-3:N-3:	N-3:N-3:	N(CC3)(OPd)(NN)	C(CH3)2(CHH)(NNO)	N(NC[6a]Pd)(NCO)	N(CC3)(OPd)(NN)	C(CH3)2(CHH)(NNO)	N(NC[6a]Pd)(NCO)	120.1450	0.000	1	120.1450	0.000	1	120.1450	0.000	1	120.1450	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:2:	4:4:4:3:	3:1:	C-4:N-2:O-2:	C-4:C-4:C-4:N-3:	N-3:O-1:	N(CC3)(NO)(OC)	C(CCCN)(CH3)2(NNO)	N(NCO)(O)	N(CC3)(NO)(OC)	C(CCCN)(CH3)2(NNO)	N(NCO)(O)	121.6390	0.000	1	121.6390	0.000	1	121.6390	0.000	1	121.6390	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:2:2:	4:4:4:3:	3:3:	C-4:O-2:N-2:	C-4:C-4:C-4:N-3:	N-3:N-3:	N(CC3)(OPd)(NN)	C(CH3)3(NNO)	N(NC[6a]Pd)(NCO)	N(CC3)(OPd)(NN)	C(CH3)3(NNO)	N(NC[6a]Pd)(NCO)	122.5180	0.000	1	122.5180	0.000	1	122.5180	0.000	1	122.5180	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	N-3:O-1:	N(CH3)(CCO)(NO)	C(NCN)(H)3	N(NCC)(O)	N(CH3)(CCO)(NO)	C(NCN)(H)3	N(NCC)(O)	120.6390	0.000	1	120.6390	0.000	1	120.6390	0.000	1	120.6390	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CCO)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CH3)(CCO)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	122.4312	0.706	5	122.4312	0.498	5	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CNO)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CH3)(CNO)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	123.8670	0.000	1	123.8670	0.000	1	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CNS)(NC)	C(NCN)(H)3	N(CC[6a]C)(NCC)	N(CH3)(CNS)(NC)	C(NCN)(H)3	N(CC[6a]C)(NCC)	110.7610	0.000	1	110.7610	0.000	1	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CNS)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CH3)(CNS)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	121.3885	0.234	2	121.3885	0.055	2	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[5a]H)(NCC)	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[5a]H)(NCC)	120.8590	0.000	1	120.8590	0.000	1	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	121.0610	0.000	1	121.0610	0.000	1	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[6a]N)(NCC)	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[6a]N)(NCC)	116.3300	1.666	2	116.3300	2.775	2	120.3185	13.836	13	120.3185	13.836	13	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:N-2:	C-3:N-3:H-1:H-1:	C-3:N-3:	N(CCHH)(CCO)(NC)	C(CN[6]O)(NCN)(H)2	N(CC[6a]H)(NCC)	N(CCHH)(CCO)(NC)	C(CN[6]O)(NCN)(H)2	N(CC[6a]H)(NCC)	122.3410	0.155	3	122.3410	0.024	3	122.3410	0.024	3	122.5803	0.245	4	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:N-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)(CNN)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CCH)(NCC)	N(CC[6a]HH)(CNN)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CCH)(NCC)	123.2980	0.000	1	123.2980	0.000	1	123.2980	0.000	1	122.5803	0.245	4	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:N-2:	C-4:N-3:H-1:H-1:	N-3:O-1:	N(CCHH)(CNO)(NO)	C(CClHH)(NCN)(H)2	N(NCC)(O)	N(CCHH)(CNO)(NO)	C(CClHH)(NCN)(H)2	N(NCC)(O)	121.4415	0.532	2	121.4415	0.284	2	121.4415	0.284	2	121.4415	0.284	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:3:2:	4:3:3:1:	3:3:	C-4:C[6a]-3:N-2:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:N-3:	N(CC[6a]C[5]H)(C[6a]C[6a]2)(NC[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]N)(H)	N(C[5]C[5]N[5])(NC[6a]C)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(NC[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]N)(H)	N(C[5]C[5]N[5])(NC[6a]C)	127.0790	0.000	1	127.0790	0.000	1	127.0790	0.000	1	127.0790	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:O-1:	N(CCHH)(CH3)(NO)	C(NCN)(H)3	N(NCC)(O)	N(CCHH)(CH3)(NO)	C(NCN)(H)3	N(NCC)(O)	122.1190	0.000	1	122.1190	0.000	1	122.1190	0.000	1	121.9040	0.092	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:1:	S-4:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:O-1:	N(SC[6a]OO)(CH3)(NO)	C(NNS)(H)3	N(NCS)(O)	N(SC[6a]OO)(CH3)(NO)	C(NNS)(H)3	N(NCS)(O)	121.6890	0.000	1	121.6890	0.000	1	121.6890	0.000	1	121.9040	0.092	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CCCH)(CH3)(NC)	C(NCN)(H)3	N(CC[5a]H)(NCC)	N(CCCH)(CH3)(NC)	C(NCN)(H)3	N(CC[5a]H)(NCC)	107.4780	0.000	1	107.4780	0.000	1	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CCH)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CCH)(NCC)	119.4725	5.048	2	119.4725	25.483	2	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CCO)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CCO)(NCC)	105.8970	0.134	2	105.8970	0.018	2	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[5]H)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[5]H)(NCC)	115.7030	4.859	2	115.7030	23.612	2	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]H)(NCC)	116.7602	4.309	6	116.7602	18.567	6	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]O)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]O)(NCC)	105.9080	0.690	6	105.9080	0.476	6	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CHO)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CHO)(NCC)	105.9660	0.977	2	105.9660	0.955	2	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CNO)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CNO)(NCC)	105.3795	0.863	2	105.3795	0.745	2	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CRuNS)(CH3)(NC)	C(NCN)(H)3	N(CC[6a]C)(NCC)	N(CRuNS)(CH3)(NC)	C(NCN)(H)3	N(CC[6a]C)(NCC)	112.7390	0.000	1	112.7390	0.000	1	110.8776	37.804	24	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:P-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(PO3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	N(CH3)(PO3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	121.3710	0.000	1	121.3710	0.000	1	121.3710	0.000	1	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	P-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(PC[6a]NO)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	N(PC[6a]NO)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	121.5220	0.000	1	121.5220	0.000	1	121.0986	0.289	8	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	P-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(PNNS)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	N(PNNS)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	121.1253	0.548	6	121.1253	0.300	6	121.0986	0.289	8	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	P-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(POOS)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	N(POOS)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	120.5150	0.000	1	120.5150	0.000	1	121.0986	0.289	8	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	P[6]-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(P[6]N[6]2N)(CH3)(NC)	C(NP[6]N)(H)3	N(CC[6a]H)(NP[6]C)	N(P[6]N[6]2N)(CH3)(NC)	C(NP[6]N)(H)3	N(CC[6a]H)(NP[6]C)	121.2646	0.892	8	121.2646	0.796	8	121.2646	0.796	8	115.1546	48.402	41	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(NSi)	C(NCN)(H)3	N(SiHNN)(NCC)	N(CH3)2(NSi)	C(NCN)(H)3	N(SiHNN)(NCC)	109.4215	0.567	6	109.4215	0.321	6	109.4215	0.321	6	109.4215	0.321	6	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:2:1:1:	3:1:	C-4:C-4:N-2:	N-3:C-2:H-1:H-1:	N-3:O-1:	N(CCHH)2(NO)	C(NCN)(CN)(H)2	N(NCC)(O)	N(CCHH)2(NO)	C(NCN)(CN)(H)2	N(NCC)(O)	118.5170	4.019	2	118.5170	16.154	2	118.5170	16.154	2	118.5170	16.154	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:2:1:1:	3:3:	S-4:C-4:N-2:	N-3:C-2:H-1:H-1:	C-3:N-3:	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	N(CCH)(NCS)	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	N(CCH)(NCS)	121.3650	0.000	1	121.3650	0.000	1	122.0315	0.888	2	122.0315	0.888	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:2:1:1:	3:3:	S-4:C-4:N-2:	N-3:C-2:H-1:H-1:	C-3:N-3:	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	N(CC[3]H)(NCS)	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	N(CC[3]H)(NCS)	122.6980	0.000	1	122.6980	0.000	1	122.0315	0.888	2	122.0315	0.888	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:3:1:1:	2:3:	C-4:P-4:N-2:	N-3:N-3:H-1:H-1:	N-2:N-3:	N(CHHN)(PCCN)(NN)	C(NCC)(NNP)(H)2	N(NC[6a])(NCP)	N(CHHN)(PCCN)(NN)	C(NCC)(NNP)(H)2	N(NC[6a])(NCP)	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:N-2:	C-3:N-3:H-1:H-1:	N-3:O-1:	N(CCHH)(CC3)(NO)	C(COO)(NCN)(H)2	N(NCC)(O)	N(CCHH)(CC3)(NO)	C(COO)(NCN)(H)2	N(NCC)(O)	119.1760	0.000	1	119.1760	0.000	1	119.1760	0.000	1	116.7390	11.878	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:3:1:1:	3:1:	C-4:C-4:N-2:	C[6a]-3:N-3:H-1:H-1:	N-3:O-1:	N(CC[6a]HH)(CCHH)(NO)	C(C[6a]C[6a]2)(NCN)(H)2	N(NCC)(O)	N(CC[6a]HH)(CCHH)(NO)	C(C[6a]C[6a]2)(NCN)(H)2	N(NCC)(O)	114.3020	0.000	1	114.3020	0.000	1	114.3020	0.000	1	116.7390	11.878	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CCH)(NCC)	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CCH)(NCC)	120.0230	5.093	2	120.0230	25.934	2	119.4990	17.565	4	119.9226	14.071	5	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[5a]H)(NCC)	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[5a]H)(NCC)	118.9750	5.066	2	118.9750	25.661	2	119.4990	17.565	4	119.9226	14.071	5	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:P-4:N-2:	N-3:N-3:H-1:H-1:	C-3:N-3:	N(CHHN)(PCCN)(NC)	C(NCC)(NNP)(H)2	N(CHH)(NCP)	N(CHHN)(PCCN)(NC)	C(NCC)(NNP)(H)2	N(CHH)(NCP)	121.6170	0.000	1	121.6170	0.000	1	121.6170	0.000	1	119.9226	14.071	5	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	3:4:3:1:	3:3:	C-4:S-4:N-2:	C[6a]-3:C-4:N-3:H-1:	C-3:N-3:	N(CC[6a]CH)(SC[6a]OO)(NC)	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	N(CC[6a]H)(NCS)	N(CC[6a]CH)(SC[6a]OO)(NC)	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	N(CC[6a]H)(NCS)	113.6850	0.000	1	113.6850	0.000	1	113.6850	0.000	1	113.6850	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:3:1:1:	2:3:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	N-2:N-3:	N(CCHH)2(NN)	C(CH3)(NCN)(H)2	N(NC[6a])(NCC)	N(CCHH)2(NN)	C(CH3)(NCN)(H)2	N(NC[6a])(NCC)	119.5280	4.271	6	119.5280	18.245	6	119.5280	18.245	6	119.5280	18.245	6	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	N-3:O-1:	N(CCCH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	N(NCC)(O)	N(CCCH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	N(NCC)(O)	122.4890	1.004	3	122.4890	1.009	3	120.2681	14.530	7	120.2681	14.530	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	N-3:O-1:	N(CCHH)(CH3)(NO)	C(CHHN)(NCN)(H)2	N(NCC)(O)	N(CCHH)(CH3)(NO)	C(CHHN)(NCN)(H)2	N(NCC)(O)	115.2040	0.000	1	115.2040	0.000	1	120.2681	14.530	7	120.2681	14.530	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	N-3:O-1:	N(CCHH)2(NO)	C(CHHO)(NCN)(H)2	N(NCC)(O)	N(CCHH)2(NO)	C(CHHO)(NCN)(H)2	N(NCC)(O)	117.8980	4.859	2	117.8980	23.612	2	120.2681	14.530	7	120.2681	14.530	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:3:1:1:	3:1:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	N-3:O-1:	N(CC[6a]HH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	N(NCC)(O)	N(CC[6a]HH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	N(NCC)(O)	123.4100	0.000	1	123.4100	0.000	1	120.2681	14.530	7	120.2681	14.530	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:N-3:H-1:H-1:	C-3:N-3:	N(CCHH)2(NC)	C(CCHH)(NCN)(H)2	N(CCH)(NCC)	N(CCHH)2(NC)	C(CCHH)(NCN)(H)2	N(CCH)(NCC)	117.4130	4.896	2	117.4130	23.971	2	117.4130	23.971	2	117.4130	23.971	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	2:3:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-2:N-3:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NC[4])(NCC)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NC[4])(NCC)	119.0475	4.683	4	119.0475	21.928	4	119.1377	21.300	16	119.1377	21.300	16	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	2:3:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-2:N-3:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NC[6a])(NCC)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NC[6a])(NCC)	119.1678	4.802	12	119.1678	23.061	12	119.1377	21.300	16	119.1377	21.300	16	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	3:1:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-3:O-1:	N(CCCH)(CCHH)(NO)	C(CH3)2(NCN)(H)	N(NCC)(O)	N(CCCH)(CCHH)(NO)	C(CH3)2(NCN)(H)	N(NCC)(O)	115.2500	1.639	3	115.2500	2.688	3	115.2500	2.688	3	115.2500	2.688	3	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	3:2:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-3:N-2:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NCC)(NC)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NCC)(NC)	117.7945	6.051	2	117.7945	36.611	2	117.7945	36.611	2	117.7945	36.611	2	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	C-3:N-3:	N(CCCH)(CH3)(NC)	C(CC[5a]HH)(CH3)(NCN)(H)	N(CC[5a]H)(NCC)	N(CCCH)(CH3)(NC)	C(CC[5a]HH)(CH3)(NCN)(H)	N(CC[5a]H)(NCC)	121.3000	0.000	1	121.3000	0.000	1	121.3000	0.000	1	119.7969	44.045	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-3:N-3:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NCC)(NCH)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NCC)(NCH)	119.9090	8.357	2	119.9090	69.833	2	119.5463	52.327	6	119.7969	44.045	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-3:N-3:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NC[6a]H)(NCC)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NC[6a]H)(NCC)	118.6100	6.897	2	118.6100	47.570	2	119.5463	52.327	6	119.7969	44.045	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:N-3:H-1:	N-3:N-3:	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NPdC)(NCC)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	N(NPdC)(NCC)	120.1200	11.898	2	120.1200	141.557	2	119.5463	52.327	6	119.7969	44.045	7	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP2_SP2_SP3	N	C	N	4:4:2:	4:4:4:3:	3:1:	C-4:C-4:N-2:	C-4:C-4:C-4:N-3:	N-3:O-1:	N(CCHH)(CC3)(NO)	C(CHHN)3(NCN)	N(NCC)(O)	N(CCHH)(CC3)(NO)	C(CHHN)3(NCN)	N(NCC)(O)	117.1130	0.000	1	117.1130	0.000	1	117.1130	0.000	1	117.1130	0.000	1	118.6323	27.232	216	118.6323	27.232	216
956	490	941	0:SP3_SP2_SP3	N	C	N	3:2:4:	3:1:1:1:	3:3:	C-3:N-2:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:	N(CC[6a]O)(NC[5])(CH3)	C(NCN)(H)3	N(C[5]S[5]2)(NCC)	N(CC[6a]O)(NC[5])(CH3)	C(NCN)(H)3	N(C[5]S[5]2)(NCC)	114.4940	0.000	1	114.4940	0.000	1	114.4940	0.000	1	115.4720	3.345	3	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:	N(C[6a]C[6a]2)(NC[6])(CH3)	C(NC[6a]N)(H)3	N(C[6]C[6,6a]N[6])(NC[6a]C)	N(C[6a]C[6a]2)(NC[6])(CH3)	C(NC[6a]N)(H)3	N(C[6]C[6,6a]N[6])(NC[6a]C)	114.3400	0.000	1	114.3400	0.000	1	115.9610	5.255	2	115.4720	3.345	3	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:N-3:	N(C[6a]N[6a]S[6a])(NC[6])(CH3)	C(NC[6a]N)(H)3	N(C[6]C[6,6a]2)(NC[6a]C)	N(C[6a]N[6a]S[6a])(NC[6])(CH3)	C(NC[6a]N)(H)3	N(C[6]C[6,6a]2)(NC[6a]C)	117.5820	0.000	1	117.5820	0.000	1	115.9610	5.255	2	115.4720	3.345	3	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	N-3:N-2:	N(C[5a]N[5a]2)(CH3)(NN)	C(NC[5a]N)(H)3	N(NC[5a]C)(NN)	N(C[5a]N[5a]2)(CH3)(NN)	C(NC[5a]N)(H)3	N(NC[5a]C)(NN)	121.4840	0.000	1	121.4840	0.000	1	121.4840	0.000	1	121.4840	0.000	1	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CSS)(NCC)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	N(CSS)(NCC)	114.0960	0.000	1	114.0960	0.000	1	114.0960	0.000	1	111.4710	13.781	2	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]C)(NC[6a]C)	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	N(CC[6a]C)(NC[6a]C)	108.8460	0.000	1	108.8460	0.000	1	108.8460	0.000	1	111.4710	13.781	2	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CNS)(NC)	C(NCN)(H)3	N(CC[5a]C[6a])(NCC)	N(CH3)(CNS)(NC)	C(NCN)(H)3	N(CC[5a]C[6a])(NCC)	107.7340	0.000	1	107.7340	0.000	1	113.1845	59.416	2	113.1845	59.416	2	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[6a]N)(NCC)	N(CH3)(CSS)(NC)	C(NCN)(H)3	N(CC[6a]N)(NCC)	118.6350	0.000	1	118.6350	0.000	1	113.1845	59.416	2	113.1845	59.416	2	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:N-2:	C[6a]-3:N-3:H-1:H-1:	C-3:N-3:	N(CC[6a]HH)(CNO)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]C)(NCC)	N(CC[6a]HH)(CNO)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	N(CC[6a]C)(NCC)	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CCO)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CCO)(NCC)	105.0437	1.110	6	105.0437	1.232	6	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[5]H)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[5]H)(NCC)	113.9715	5.409	2	113.9715	29.254	2	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6]C)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6]C)(NCC)	106.4160	0.645	4	106.4160	0.417	4	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]N)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]N)(NCC)	107.3360	1.099	2	107.3360	1.207	2	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]O)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CC[6a]O)(NCC)	105.4385	0.558	2	105.4385	0.311	2	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CH3)2(NC)	C(NCN)(H)3	N(CNO)(NCC)	N(CH3)2(NC)	C(NCN)(H)3	N(CNO)(NCC)	105.3215	0.462	2	105.3215	0.213	2	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(CRuNS)(CH3)(NC)	C(NCN)(H)3	N(CC[6]C)(NCC)	N(CRuNS)(CH3)(NC)	C(NCN)(H)3	N(CC[6]C)(NCC)	113.8790	0.000	1	113.8790	0.000	1	107.0495	12.108	19	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	C[6]-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(C[6]C[6]2H)(CH3)(NC)	C(NC[6]N)(H)3	N(CC[6a]H)(NC[6]C)	N(C[6]C[6]2H)(CH3)(NC)	C(NC[6]N)(H)3	N(CC[6a]H)(NC[6]C)	118.9325	0.342	2	118.9325	0.117	2	118.9325	0.117	2	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	P-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(PC[6a]NO)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	N(PC[6a]NO)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	121.2520	0.000	1	121.2520	0.000	1	120.7297	0.205	3	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	3:3:	P-4:C-4:N-2:	N-3:H-1:H-1:H-1:	C-3:N-3:	N(PNNS)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	N(PNNS)(CH3)(NC)	C(NNP)(H)3	N(CC[6a]H)(NCP)	120.4685	0.026	2	120.4685	0.001	2	120.7297	0.205	3	109.7498	38.579	24	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(NSi)	C(NCN)(H)3	N(SiC[6a]ClN)(NCC)	N(CH3)2(NSi)	C(NCN)(H)3	N(SiC[6a]ClN)(NCC)	108.6885	1.217	2	108.6885	1.481	2	109.0953	0.729	7	109.0953	0.729	7	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(NSi)	C(NCN)(H)3	N(SiHNN)(NCC)	N(CH3)2(NSi)	C(NCN)(H)3	N(SiHNN)(NCC)	109.0973	0.180	3	109.0973	0.032	3	109.0953	0.729	7	109.0953	0.729	7	110.6093	31.040	40	110.6093	31.040	40
956	490	941	0:SP3_SP2_SP3	N	C	N	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:N-2:	N-3:H-1:H-1:H-1:	Si-4:N-3:	N(CH3)2(NSi)	C(NCN)(H)3	N(SiN3)(NCC)	N(CH3)2(NSi)	C(NCN)(H)3	N(SiN3)(NCC)	109.4990	1.474	2	109.4990	2.172	2	109.0953	0.729	7	109.0953	0.729	7	110.6093	31.040	40	110.6093	31.040	40
956	490	943	0:SP3_SP-NON_SP3	N	C	Ga[6]	4:4:1:	3:4:1:1:	3:3:3:2:	Ga[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N[6]-3:N[6]-3:N-3:O-2:	N(Ga[6]N[6]2O)(CCHH)(H)	C(NGa[6]H)(CH3)(H)2	Ga[6](N[6]C[6a]C[6])2(NCH)(OSi)	N(Ga[6]N[6]2O)(CCHH)(H)	C(NGa[6]H)(CH3)(H)2	Ga[6](N[6]C[6a]C[6])2(NCH)(OSi){2|C<4>,5|C<3>}	130.2470	0.000	1	130.2470	0.000	1	130.2470	0.000	1	130.2470	0.000	1	121.4992	32.561	5	121.4992	32.561	5
956	490	943	0:SP3_SP-NON_SP3	N	C	Ga[6]	4:4:4:	3:1:1:1:	3:2:3:3:	Ga[6]-4:C-4:C-4:	N-3:H-1:H-1:H-1:	N[6]-3:O[6]-2:N-3:N-3:	N(Ga[6]N[6]O[6]N)(CH3)2	C(NGa[6]C)(H)3	Ga[6](N[6]C[6]C)(O[6]C[6])(NCC)2	N(Ga[6]N[6]O[6]N)(CH3)2	C(NGa[6]C)(H)3	Ga[6](N[6]C[6]C)(O[6]C[6])(NCC)2{1|C<3>,2|C<4>}	119.3123	3.396	4	119.3123	11.530	4	119.3123	11.530	4	119.3123	11.530	4	121.4992	32.561	5	121.4992	32.561	5
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	3:1:1:1:	3:3:1:	P-3:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:Cl-1:	N(PC[6a]Cl)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NCP)(Cl)	N(PC[6a]Cl)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NCP)(Cl)	122.2505	0.295	2	122.2505	0.087	2	122.2505	0.087	2	122.2505	0.087	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	3:1:1:1:	3:3:3:	C[6a]-3:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(C[6a]C[6a]2)(PC[6a]N)(CH3)	C(NC[6a]P)(H)3	P(C[6a]C[6a]2)(NC[6a]C)(NCP)	N(C[6a]C[6a]2)(PC[6a]N)(CH3)	C(NC[6a]P)(H)3	P(C[6a]C[6a]2)(NC[6a]C)(NCP)	122.6810	0.383	2	122.6810	0.147	2	122.6810	0.147	2	122.8580	1.901	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	3:1:1:1:	3:3:3:	P-3:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NCH)(NCP)	120.1010	0.000	1	120.1010	0.000	1	122.9288	2.793	5	122.8580	1.901	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	3:1:1:1:	3:3:3:	P-3:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NC[6]C)(NCP)	123.6420	1.085	2	123.6420	1.177	2	122.9288	2.793	5	122.8580	1.901	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	3:1:1:1:	3:3:3:	P-3:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NC[6a]C)(NCP)	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NC[6a]C)(NCP)	123.6295	0.013	2	123.6295	0.000	2	122.9288	2.793	5	122.8580	1.901	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	3:4:4:4:	3:3:1:	P[4]-3:P-3:C-4:	N-3:C-4:C-4:C-4:	C[6a]-3:N-3:Cl-1:	N(P[4]N[4]2)(PC[6a]Cl)(CC3)	C(NP[4]P)(CH3)3	P(C[6a]C[6a]2)(NP[4]C)(Cl)	N(P[4]N[4]2)(PC[6a]Cl)(CC3)	C(NP[4]P)(CH3)3	P(C[6a]C[6a]2)(NP[4]C)(Cl)	128.3540	0.284	2	128.3540	0.081	2	128.3540	0.081	2	128.3540	0.081	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	4:3:1:1:	3:3:3:	C[6a]-3:P-3:C-4:	P-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(C[6a]C[6a]N[6a])(PC[6a]2)(CHHP)	C(PC[6a]2N)(NC[6a]P)(H)2	P(C[6a]C[6a]2)2(NC[6a]C)	N(C[6a]C[6a]N[6a])(PC[6a]2)(CHHP)	C(PC[6a]2N)(NC[6a]P)(H)2	P(C[6a]C[6a]2)2(NC[6a]C)	124.7680	0.000	1	124.7680	0.000	1	124.7680	0.000	1	119.3308	28.109	5	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	4:3:1:1:	3:3:3:	P-3:P-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)2(CCHH)	C(CH3)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2)2(CCHH)	C(CH3)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	118.1430	5.865	2	118.1430	34.395	2	117.9715	25.161	4	119.3308	28.109	5	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	4:3:1:1:	3:3:3:	P-3:P-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)2(CCHH)	C(CHHN)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2)2(CCHH)	C(CHHN)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	117.8000	6.401	2	117.8000	40.969	2	117.9715	25.161	4	119.3308	28.109	5	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	4:4:3:1:	3:3:3:	P-3:P-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)2(NCP)	120.5550	0.403	2	120.5550	0.162	2	120.5550	0.162	2	118.3538	6.541	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:3:4:	4:4:3:1:	3:3:3:	P-3:P-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)(NC[6]C)(NCP)	116.1525	0.278	2	116.1525	0.077	2	116.1525	0.077	2	118.3538	6.541	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:3:	3:1:1:1:	3:3:3:	P-3:C-4:C-3:	N-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)(CH3)(CNO)	C(NCP)(H)3	P(C[6a]C[6a]2)2(NCC)	N(PC[6a]2)(CH3)(CNO)	C(NCP)(H)3	P(C[6a]C[6a]2)2(NCC)	121.3510	0.000	1	121.3510	0.000	1	121.3510	0.000	1	121.3510	0.000	1	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:3:	3:3:1:1:	3:2:2:	C[6a]-3:C-4:P-3:	C[6a]-3:N-3:H-1:H-1:	N-3:O-2:O-2:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(POO)	C(C[6a]C[6a]2)(NC[6a]P)(H)2	P(NC[6a]C)(OC[6a])2	N(C[6a]C[6a]N[6a])(CC[6a]HH)(POO)	C(C[6a]C[6a]2)(NC[6a]P)(H)2	P(NC[6a]C)(OC[6a])2	125.4440	0.000	1	125.4440	0.000	1	125.4440	0.000	1	125.4440	0.000	1	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:3:	3:3:4:1:	3:3:4:	P[5]-3:C-4:P-3:	C[6a]-3:N-3:C-4:H-1:	C[6a]-3:N-3:C-4:	N(P[5]O[5]2)(CC[6a]CH)(PC[6a]C)	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	P(C[6a]C[6a]2)(NP[5]C)(CC3)	N(P[5]O[5]2)(CC[6a]CH)(PC[6a]C)	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	P(C[6a]C[6a]2)(NP[5]C)(CC3)	118.0355	0.001	2	118.0355	0.000	2	118.0355	0.000	2	118.0355	0.000	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:3:	3:4:1:1:	3:1:1:	C[6a]-3:C-4:P-3:	N-3:C-4:H-1:H-1:	N-3:Cl-1:Cl-1:	N(C[6a]C[6a]2)(CCHH)(PCl2)	C(NC[6a]P)(CHHN)(H)2	P(NC[6a]C)(Cl)2	N(C[6a]C[6a]2)(CCHH)(PCl2)	C(NC[6a]P)(CHHN)(H)2	P(NC[6a]C)(Cl)2	126.2315	0.538	2	126.2315	0.290	2	126.2315	0.290	2	126.2315	0.290	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:3:	4:4:3:1:	3:3:3:	P-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)(CCCH)(CNN)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)2(NCC)	N(PC[6a]2)(CCCH)(CNN)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)2(NCC)	123.7640	0.000	1	123.7640	0.000	1	123.7640	0.000	1	123.7640	0.000	1	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6]-3:C[6]-3:N-3:	N(PC[6]2)(CH3)2	C(NCP)(H)3	P(C[6]C[6]N[6])2(NCC)	N(PC[6]2)(CH3)2	C(NCP)(H)3	P(C[6]C[6]N[6])2(NCC)	123.1980	5.037	2	123.1980	25.376	2	123.1980	25.376	2	123.4912	19.180	10	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCCH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCCH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	126.0780	0.000	1	126.0780	0.000	1	123.5645	21.004	8	123.4912	19.180	10	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCHH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	127.7990	0.000	1	127.7990	0.000	1	123.5645	21.004	8	123.4912	19.180	10	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CH3)2	C(NCP)(H)3	P(C[6a]C[6a,6a]2)(NCC)2	N(PC[6a]N)(CH3)2	C(NCP)(H)3	P(C[6a]C[6a,6a]2)(NCC)2	123.0130	6.476	2	123.0130	41.934	2	123.5645	21.004	8	123.4912	19.180	10	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CH3)2	C(NCP)(H)3	P(C[6a]C[6a]2)(NCC)2	N(PC[6a]N)(CH3)2	C(NCP)(H)3	P(C[6a]C[6a]2)(NCC)2	122.1532	4.908	4	122.1532	24.090	4	123.5645	21.004	8	123.4912	19.180	10	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:N-3:	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]O[5a])(NCC)2	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]O[5a])(NCC)2	121.2351	5.030	11	121.2351	25.306	11	121.1825	24.478	13	121.3353	25.588	22	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:N-3:	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]S[5a])(NCC)2	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]S[5a])(NCC)2	120.8930	6.363	2	120.8930	40.482	2	121.1825	24.478	13	121.3353	25.588	22	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	P(C[6a]C[6a]2)(NC[6]P)(NCC)	117.0940	0.000	1	117.0940	0.000	1	121.2340	23.613	7	121.3353	25.588	22	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[6a]C[6,6a]C[6a])(NCC)2	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[6a]C[6,6a]C[6a])(NCC)2	121.9240	4.933	6	121.9240	24.336	6	121.2340	23.613	7	121.3353	25.588	22	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	N[6]-3:P-3:N-3:	N(PN[6]P)(CCHH)2	C(CH3)(NCP)(H)2	P(N[6]C[6]2)(PN[6]N)(NCC)	N(PN[6]P)(CCHH)2	C(CH3)(NCP)(H)2	P(N[6]C[6]2)(PN[6]N)(NCC)	122.6830	9.895	2	122.6830	97.916	2	122.6830	97.916	2	121.3353	25.588	22	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	4:2:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:O-2:N-3:	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)(OC[6a])(NCC)	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)(OC[6a])(NCC)	121.6178	2.257	4	121.6178	5.094	4	121.6178	5.094	4	121.6178	5.094	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	4:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:C[5]-3:N-3:	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5,6a]2H)(C[5]C[5]N[5])(NCC)	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5,6a]2H)(C[5]C[5]N[5])(NCC)	123.4150	1.434	2	123.4150	2.056	2	123.4150	2.056	2	123.4150	2.056	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	4:4:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:C[5]-4:N-3:	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)2(NCC)	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)2(NCC)	121.0155	3.269	2	121.0155	10.686	2	121.0155	10.686	2	120.9903	22.396	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	4:4:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:P-4:N-3:	N(PC[5]P)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)(PC[5]CrN)(NCC)	N(PC[5]P)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)(PC[5]CrN)(NCC)	120.9650	7.517	2	120.9650	56.498	2	120.9650	56.498	2	120.9903	22.396	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5]-3:N-3:Cl-1:	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	P(C[5]C[5,6a]C[5])(NCC)(Cl)	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	P(C[5]C[5,6a]C[5])(NCC)(Cl)	120.6835	4.750	2	120.6835	22.559	2	120.6835	22.559	2	121.1172	27.667	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N[6]-3:N-3:Cl-1:	N(PN[6]Cl)(CCCH)2	C(CH3)2(NCP)(H)	P(N[6]C[6]2)(NCC)(Cl)	N(PN[6]Cl)(CCCH)2	C(CH3)2(NCP)(H)	P(N[6]C[6]2)(NCC)(Cl)	121.5510	7.726	2	121.5510	59.689	2	121.5510	59.689	2	121.1172	27.667	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:2:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:C-2:	N(PC[6a]C)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NCC)(CW)	N(PC[6a]C)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NCC)(CW)	119.2405	3.631	2	119.2405	13.184	2	119.2405	13.184	2	119.2405	13.184	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:N-3:	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6]P[4,6]Ge[6])(NCC)2	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6]P[4,6]Ge[6])(NCC)2	120.6700	6.440	4	120.6700	41.477	4	120.6700	41.477	4	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)(CAlNN)(CCCH)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)2(NCC)	N(PC[6a]2)(CAlNN)(CCCH)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)2(NCC)	124.5090	0.000	1	124.5090	0.000	1	124.5090	0.000	1	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	118.1630	0.000	1	118.1630	0.000	1	121.2340	27.696	5	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NCC)2	N(PC[6a]N)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NCC)2	122.0018	5.744	4	122.0018	32.998	4	121.2340	27.696	5	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:P-3:	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NCC)(PCC)	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NCC)(PCC)	121.2500	5.568	2	121.2500	31.000	2	121.2500	31.000	2	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:P-3:N-3:	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(PC[6a]2)(NCC)	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(PC[6a]2)(NCC)	121.0740	2.083	2	121.0740	4.339	2	121.0740	4.339	2	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	N[5]-3:N-3:N-3:	N(PN[5]N)(CCCH)2	C(CH3)2(NCP)(H)	P(N[5]C[5]2)(NCC)2	N(PN[5]N)(CCCH)2	C(CH3)2(NCP)(H)	P(N[5]C[5]2)(NCC)2	121.3877	6.309	4	121.3877	39.797	4	121.3877	39.797	4	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	P[3]-3:N-3:N-3:	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	P(P[3]P[3,3]2)(NCC)2	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	P(P[3]P[3,3]2)(NCC)2	122.2525	4.366	4	122.2525	19.063	4	122.2525	19.063	4	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:P-4:C-4:	C-4:C-4:N-3:H-1:	N[5]-3:C[6a]-3:N-3:	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	C(CH3)2(NPP)(H)	P(N[5]C[5]N[5])(C[6a]C[6a]2)(NCP)	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	C(CH3)2(NPP)(H)	P(N[5]C[5]N[5])(C[6a]C[6a]2)(NCP)	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	121.2350	22.389	23	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	6:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:C[5]-3:N-3:	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	120.9775	6.326	2	120.9775	40.024	2	120.9775	40.024	2	120.9775	40.024	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:3:1:	3:3:3:3:	3:1:1:	C-4:P-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:Cl-1:Cl-1:	N(CC[6a]3)(PCl2)(H)	C(C[6a]C[6a]2)3(NHP)	P(NCH)(Cl)2	N(CC[6a]3)(PCl2)(H)	C(C[6a]C[6a]2)3(NHP)	P(NCH)(Cl)2	125.3850	0.984	2	125.3850	0.969	2	125.3850	0.969	2	125.3850	0.969	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:3:4:	3:1:1:1:	3:3:3:	C[6]-4:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C(NC[6]P)(H)3	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C(NC[6]P)(H)3	P(C[6a]C[6a]2)(NC[6]C)(NCP)	124.4620	1.062	3	124.4620	1.128	3	124.4620	1.128	3	124.4620	1.128	3	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:3:4:	3:4:4:4:	3:1:1:	Si[4]-4:P-3:C-4:	N-3:C-4:C-4:C-4:	N-3:Cl-1:Cl-1:	N(Si[4]N[4]2C)(PCl2)(CC3)	C(NSi[4]P)(CH3)3	P(NSi[4]C)(Cl)2	N(Si[4]N[4]2C)(PCl2)(CC3)	C(NSi[4]P)(CH3)3	P(NSi[4]C)(Cl)2	128.7260	0.000	1	128.7260	0.000	1	128.7260	0.000	1	128.7260	0.000	1	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:3:4:	4:4:3:1:	3:3:3:	P-4:P-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2H)(PC[6a]2)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2H)(PC[6a]2)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)2(NCP)	117.2320	0.000	1	117.2320	0.000	1	117.2320	0.000	1	117.9380	0.997	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:3:4:	4:4:3:1:	3:3:3:	P-4:P-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]2Li)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)(NLiC)(NCP)	N(PC[6a]2Li)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)(NLiC)(NCP)	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	117.9380	0.997	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	3:1:1:1:	2:2:3:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	O-2:O-2:N-3:	N(CCCH)(CH3)(POO)	C(NCP)(H)3	P(OC[6a])2(NCC)	N(CCCH)(CH3)(POO)	C(NCP)(H)3	P(OC[6a])2(NCC)	125.2680	0.000	1	125.2680	0.000	1	123.2020	34.606	3	123.2020	34.606	3	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	3:1:1:1:	2:2:3:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	O-2:O-2:N-3:	N(CH3)2(POO)	C(NCP)(H)3	P(OC[6a])2(NCC)	N(CH3)2(POO)	C(NCP)(H)3	P(OC[6a])2(NCC)	122.1690	7.925	2	122.1690	62.810	2	123.2020	34.606	3	123.2020	34.606	3	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(PNN)	C(NCP)(H)3	P(NCC)3	N(CH3)2(PNN)	C(NCP)(H)3	P(NCC)3	122.0192	4.884	4	122.0192	23.856	4	122.0192	23.856	4	122.0192	23.856	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:P-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	P(NCC)3	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	3:3:3:1:	2:2:3:	C-4:C-4:P-3:	C[6a]-3:C[6a]-3:N-3:H-1:	O-2:O-2:N-3:	N(CC[6a]2H)(CCCH)(POO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCP)(H)	P(OC[6a])2(NCC)	N(CC[6a]2H)(CCCH)(POO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCP)(H)	P(OC[6a])2(NCC)	119.2915	0.282	2	119.2915	0.080	2	119.2915	0.080	2	119.2915	0.080	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	3:4:3:1:	2:2:3:	C-4:C-4:P-3:	C[6a]-3:C-4:N-3:H-1:	O-2:O-2:N-3:	N(CC[6a]CH)2(POO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	P(OC[6a])2(NCC)	N(CC[6a]CH)2(POO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	P(OC[6a])2(NCC)	121.5168	5.401	4	121.5168	29.170	4	121.5168	29.170	4	121.5168	29.170	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	2:2:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	O-2:O-2:N-3:	N(CCHH)2(POO)	C(CH3)(NCP)(H)2	P(OC[6a])2(NCC)	N(CCHH)2(POO)	C(CH3)(NCP)(H)2	P(OC[6a])2(NCC)	121.0665	3.126	2	121.0665	9.773	2	121.0665	9.773	2	121.0665	9.773	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:2:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:N-3:S-2:	N(CCHH)2(PNS)	C(CH3)(NCP)(H)2	P(NCC)2(SC)	N(CCHH)2(PNS)	C(CH3)(NCP)(H)2	P(NCC)2(SC)	121.9522	7.894	4	121.9522	62.314	4	121.9522	62.314	4	121.9522	62.314	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(PNN)	C(CHHN)(NCP)(H)2	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	C(CHHN)(NCP)(H)2	P(NCC)3	124.5200	0.000	1	124.5200	0.000	1	124.5200	0.000	1	121.7647	29.913	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:N-3:P-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(NCC)2(PCC)	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(NCC)2(PCC)	120.8100	6.211	2	120.8100	38.579	2	120.8100	38.579	2	121.7647	29.913	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	P-3:N-3:N-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PC[5]W)(NCC)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PC[5]W)(NCC)2	122.1625	7.438	2	122.1625	55.325	2	121.5532	43.768	4	121.7647	29.913	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	P-3:N-3:N-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PHfSi)(NCC)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PHfSi)(NCC)2	120.9440	8.631	2	120.9440	74.493	2	121.5532	43.768	4	121.7647	29.913	7	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	2:2:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	O-2:O-2:N-3:	N(CCCH)(CH3)(POO)	C(CCHH)(CH3)(NCP)(H)	P(OC[6a])2(NCC)	N(CCCH)(CH3)(POO)	C(CCHH)(CH3)(NCP)(H)	P(OC[6a])2(NCC)	116.6840	0.000	1	116.6840	0.000	1	120.6440	11.763	3	120.6440	11.763	3	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	2:2:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	O-2:O-2:N-3:	N(CC[6a]2H)(CCCH)(POO)	C(CH3)2(NCP)(H)	P(OC[6a])2(NCC)	N(CC[6a]2H)(CCCH)(POO)	C(CH3)2(NCP)(H)	P(OC[6a])2(NCC)	122.6240	0.064	2	122.6240	0.004	2	120.6440	11.763	3	120.6440	11.763	3	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	2:3:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-2:N-3:Cl-1:	N(CCCH)2(PClP)	C(CH3)2(NCP)(H)	P(PC[5])(NCC)(Cl)	N(CCCH)2(PClP)	C(CH3)2(NCP)(H)	P(PC[5])(NCC)(Cl)	120.9685	5.478	2	120.9685	30.008	2	120.9685	30.008	2	120.9685	30.008	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	2:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	O-2:N-3:N-3:	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	P(OC[5])(NCC)2	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	P(OC[5])(NCC)2	121.6377	5.718	4	121.6377	32.695	4	121.6377	32.695	4	121.6377	32.695	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:2:1:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-2:Cl-1:	N(CCCH)2(PClN)	C(CH3)2(NCP)(H)	P(NCC)(NP)(Cl)	N(CCCH)2(PClN)	C(CH3)2(NCP)(H)	P(NCC)(NP)(Cl)	121.2670	3.905	2	121.2670	15.246	2	121.2670	15.246	2	121.2670	15.246	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-3:O-2:	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	P(NCC)2(OC)	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	P(NCC)2(OC)	121.5580	5.661	4	121.5580	32.049	4	121.5580	32.049	4	121.6328	29.416	12	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-3:S-2:	N(CCCH)2(PNS)	C(CH3)2(NCP)(H)	P(NCC)2(SC)	N(CCCH)2(PNS)	C(CH3)2(NCP)(H)	P(NCC)2(SC)	121.6701	5.700	8	121.6701	32.486	8	121.6701	32.486	8	121.6328	29.416	12	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-3:P-3:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(NCC)2(PCC)	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(NCC)2(PCC)	122.0196	3.733	12	122.0196	13.932	12	122.0196	13.932	12	121.9063	12.139	16	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-3:N-3:N-3:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]2)(NCC)2	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]2)(NCC)2	121.9030	3.132	2	121.9030	9.812	2	121.5665	9.406	4	121.9063	12.139	16	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-3:N-3:N-3:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]C)(NCC)2	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]C)(NCC)2	121.2300	4.237	2	121.2300	17.952	2	121.5665	9.406	4	121.9063	12.139	16	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:4:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-3:C-4:N-3:	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	P(PC[6a]2)(CC3)(NCC)	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	P(PC[6a]2)(CC3)(NCC)	121.9120	5.176	2	121.9120	26.791	2	121.8667	16.457	4	121.8667	16.457	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:4:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-3:C-4:N-3:	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	P(PC[6a]C)(CC3)(NCC)	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	P(PC[6a]C)(CC3)(NCC)	121.8215	4.751	2	121.8215	22.572	2	121.8667	16.457	4	121.8667	16.457	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	4:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:N-3:P-3:	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	P(CC3)(NCC)(PCC)	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	P(CC3)(NCC)(PCC)	121.6545	4.996	2	121.6545	24.957	2	121.6545	24.957	2	121.6545	24.957	2	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP2_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	4:4:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-4:P-4:N-3:	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	P(PC3)2(NCC)	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	P(PC3)2(NCC)	121.4748	5.858	4	121.4748	34.318	4	121.4748	34.318	4	121.4748	34.318	4	121.7198	19.193	184	121.7198	19.193	184
956	490	945	0:SP3_SP3_SP3	N	C	P	3:3:4:	3:1:1:1:	3:3:3:	P-3:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NC[6a]H)(NCP)	N(PC[6a]N)2(CH3)	C(NPP)(H)3	P(C[6a]C[6a]2)(NC[6a]H)(NCP)	121.7305	1.735	2	121.7305	3.009	2	121.7305	3.009	2	121.7305	3.009	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:3:4:	3:3:1:1:	3:3:3:	P-3:P-3:C-4:	C-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)2(CCHH)	C(COO)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2)2(CCHH)	C(COO)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	117.7745	5.338	2	117.7745	28.494	2	117.7745	28.494	2	117.7745	28.494	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:3:4:	4:4:3:1:	3:3:3:	P-3:P-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)2(NCP)	116.6030	0.000	1	116.6030	0.000	1	116.6030	0.000	1	118.3490	6.097	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:3:4:	4:4:3:1:	3:3:3:	P-3:P-3:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	P(C[6a]C[6a]2)(NCH)(NCP)	120.0950	0.000	1	120.0950	0.000	1	120.0950	0.000	1	118.3490	6.097	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:1:	4:3:1:1:	3:3:3:	P-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)(H)	C(CH3)(NHP)(H)2	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]N)(CCHH)(H)	C(CH3)(NHP)(H)2	P(C[6a]C[6a]2)(NCH)(NCP)	124.1290	0.000	1	124.1290	0.000	1	124.1290	0.000	1	124.1290	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:1:	4:4:4:3:	3:3:3:	P-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CC3)(H)	C(CH3)3(NHP)	P(C[6a]C[6a]2)(NCH)(NCP)	N(PC[6a]N)(CC3)(H)	C(CH3)3(NHP)	P(C[6a]C[6a]2)(NCH)(NCP)	124.5680	1.879	2	124.5680	3.532	2	124.5680	3.532	2	124.5680	3.532	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:3:	4:3:1:1:	3:3:3:	P-3:C-4:N-3:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2)(CCHH)(NCP)	C(CH3)(NNP)(H)2	P(C[6a]C[6a]2)2(NCN)	N(PC[6a]2)(CCHH)(NCP)	C(CH3)(NNP)(H)2	P(C[6a]C[6a]2)2(NCN)	124.4265	3.471	2	124.4265	12.049	2	124.4265	12.049	2	124.4265	12.049	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:2:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[5]-3:N-3:C-2:	N(PC[5]C)(CH3)2	C(NCP)(H)3	P(C[5]C[5]P[5])(NCC)(CC)	N(PC[5]C)(CH3)2	C(NCP)(H)3	P(C[5]C[5]P[5])(NCC)(CC)	122.2420	2.734	2	122.2420	7.473	2	122.2420	7.473	2	122.2420	7.473	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	B[5a]-3:N-3:N-3:	N(PB[5a]N)(CH3)2	C(NCP)(H)3	P(B[5a]N[5a]2)(NCC)2	N(PB[5a]N)(CH3)2	C(NCP)(H)3	P(B[5a]N[5a]2)(NCC)2	121.0115	3.709	4	121.0115	13.757	4	121.0115	13.757	4	120.4911	33.414	12	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCCH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCCH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	123.7370	0.000	1	123.7370	0.000	1	120.2309	46.380	8	120.4911	33.414	12	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCHH)(CH3)	C(NCP)(H)3	P(C[6a]C[6a]2)(NC[6]P)(NCC)	125.0840	0.000	1	125.0840	0.000	1	120.2309	46.380	8	120.4911	33.414	12	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	3:1:1:1:	3:3:3:	P-3:C-4:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CH3)2	C(NCP)(H)3	P(C[6a]C[6a,6a]2)(NCC)2	N(PC[6a]N)(CH3)2	C(NCP)(H)3	P(C[6a]C[6a,6a]2)(NCC)2	118.8377	7.445	6	118.8377	55.433	6	120.2309	46.380	8	120.4911	33.414	12	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	3:4:3:1:	3:3:3:	P-3:P-4:C-4:	C[6a]-3:C-4:N-3:H-1:	N[5]-3:C[6a]-3:N-3:	N(PC[6a]N[5])(PC[6a]2Pd)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	P(N[5]C[5]N[5])(C[6a]C[6a]2)(NCP)	N(PC[6a]N[5])(PC[6a]2Pd)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	P(N[5]C[5]N[5])(C[6a]C[6a]2)(NCP)	117.0860	0.000	1	117.0860	0.000	1	117.0860	0.000	1	117.0860	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5,6]-3:C-3:N-3:	N(PC[5,6]C)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	N(PC[5,6]C)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	123.7350	0.000	1	123.7350	0.000	1	123.7350	0.000	1	120.0476	18.625	13	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:N-3:	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]O[5a])(NCC)2	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]O[5a])(NCC)2	119.2923	5.361	3	119.2923	28.741	3	120.3156	22.682	9	120.0476	18.625	13	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5a]-3:N-3:N-3:	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]S[5a])(NCC)2	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5a]C[5a]S[5a])(NCC)2	120.8272	4.884	6	120.8272	23.852	6	120.3156	22.682	9	120.0476	18.625	13	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	P(C[6a]C[6a]2)(NC[6]P)(NCC)	116.2540	0.000	1	116.2540	0.000	1	118.0147	7.703	3	120.0476	18.625	13	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	3:3:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[6a]C[6,6a]C[6a])(NCC)2	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	P(C[6a]C[6,6a]C[6a])(NCC)2	118.8950	3.280	2	118.8950	10.756	2	118.0147	7.703	3	120.0476	18.625	13	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:3:1:1:	4:2:3:	P-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C[5]-4:O-2:N-3:	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)(OC[6a])(NCC)	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	P(C[5]C[5]2Fe)(OC[6a])(NCC)	121.9723	3.539	4	121.9723	12.527	4	121.9723	12.527	4	121.9723	12.527	4	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:1:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5]-3:N-3:Cl-1:	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	P(C[5]C[5]N[5])(NCC)(Cl)	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	P(C[5]C[5]N[5])(NCC)(Cl)	120.6970	4.961	2	120.6970	24.612	2	120.6970	24.612	2	120.6970	24.612	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5,6]-3:C-3:N-3:	N(PC[5,6]C)(CCCH)(CCHH)	C(CH3)2(NCP)(H)	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	N(PC[5,6]C)(CCCH)(CCHH)	C(CH3)2(NCP)(H)	P(C[5,6]C[5,5,6]C[5,6])(CC[6a]C)(NCC)	116.7890	0.000	1	116.7890	0.000	1	116.7890	0.000	1	119.3312	18.105	11	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6]-3:N-3:N-3:	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6]P[5,6]Ge[6])(NCC)2	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	P(C[6]P[5,6]Ge[6])(NCC)2	118.1908	4.982	4	118.1908	24.824	4	118.1908	24.824	4	119.3312	18.105	11	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[6a]-3:N-3:N-3:	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	P(C[6a]C[6a]2)(NC[6]P)(NCC)	118.7840	0.000	1	118.7840	0.000	1	118.7840	0.000	1	119.3312	18.105	11	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	P[3]-3:N-3:N-3:	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	P(P[3]P[3,3]2)(NCC)2	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	P(P[3]P[3,3]2)(NCC)2	121.8515	4.593	4	121.8515	21.099	4	121.8515	21.099	4	119.3312	18.105	11	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	3:3:3:	P-3:P-4:C-4:	C-4:C-4:N-3:H-1:	N[5]-3:C[6a]-3:N-3:	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	C(CH3)2(NPP)(H)	P(N[5]C[5]N[5])(C[6a]C[6a]2)(NCP)	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	C(CH3)2(NPP)(H)	P(N[5]C[5]N[5])(C[6a]C[6a]2)(NCP)	116.9010	0.000	1	116.9010	0.000	1	116.9010	0.000	1	119.3312	18.105	11	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	5:4:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[3x3,4,3x5,14x6]-5:C[5]-4:N-3:	N(PC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	P(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5,6]C[5]Y)(NCC)	N(PC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	P(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5,6]C[5]Y)(NCC)	120.8770	5.502	4	120.8770	30.268	4	120.8770	30.268	4	120.8770	30.268	4	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	3:4:4:	4:4:3:1:	6:3:3:	P-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C[5x3,5x5,20x6]-6:C[5]-3:N-3:	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	P(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]C[5])(NCC)	120.8010	6.085	2	120.8010	37.032	2	120.8010	37.032	2	120.8010	37.032	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:3:1:	4:3:1:1:	4:4:3:	C-4:P-3:H-1:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:	N(CCHH)(PCC)(H)	C(CHHN)(NHP)(H)2	P(CCCH)2(NCH)	N(CCHH)(PCC)(H)	C(CHHN)(NHP)(H)2	P(CCCH)2(NCH)	121.0200	0.000	1	121.0200	0.000	1	121.0200	0.000	1	121.0200	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:3:3:	3:3:1:1:	3:3:3:	C-4:P-3:P-3:	C[6a]-3:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(CC[6a]HH)(PC[6a]2)2	C(C[6a]C[6a]2)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	N(CC[6a]HH)(PC[6a]2)2	C(C[6a]C[6a]2)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	117.3503	4.965	4	117.3503	24.651	4	117.3503	24.651	4	117.3503	24.651	4	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:3:4:	3:1:1:1:	3:3:3:	C[6]-4:P-3:C-4:	N-3:H-1:H-1:H-1:	C[6a]-3:N-3:N-3:	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C(NC[6]P)(H)3	P(C[6a]C[6a]2)(NC[6]C)(NCP)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C(NC[6]P)(H)3	P(C[6a]C[6a]2)(NC[6]C)(NCP)	123.9340	0.000	1	123.9340	0.000	1	123.9340	0.000	1	123.9340	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:3:4:	3:4:4:4:	3:1:1:	Si[4]-4:P-3:C-4:	N-3:C-4:C-4:C-4:	N-3:Cl-1:Cl-1:	N(Si[4]N[4]2C)(PCl2)(CC3)	C(NSi[4]P)(CH3)3	P(NSi[4]C)(Cl)2	N(Si[4]N[4]2C)(PCl2)(CC3)	C(NSi[4]P)(CH3)3	P(NSi[4]C)(Cl)2	128.3440	0.000	1	128.3440	0.000	1	128.3440	0.000	1	128.3440	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:3:4:	4:3:1:1:	3:3:3:	P-4:P-3:C-4:	C-4:N-3:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:	N(PC[6a]2N)(PC[6a]2)(CCHH)	C(CCHH)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	N(PC[6a]2N)(PC[6a]2)(CCHH)	C(CCHH)(NPP)(H)2	P(C[6a]C[6a]2)2(NCP)	123.3240	0.000	1	123.3240	0.000	1	123.3240	0.000	1	123.3240	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	3:1:1:1:	3:3:3:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	N-3:N-3:N-3:	N(CH3)2(PNN)	C(NCP)(H)3	P(NCC)3	N(CH3)2(PNN)	C(NCP)(H)3	P(NCC)3	117.1631	4.828	8	117.1631	23.314	8	117.1631	23.314	8	117.1631	23.314	8	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	3:1:1:1:	4:4:3:	C-4:C-4:P-3:	N-3:H-1:H-1:H-1:	C-4:C-4:N-3:	N(CCHH)(CH3)(PCC)	C(NCP)(H)3	P(CC3)2(NCC)	N(CCHH)(CH3)(PCC)	C(NCP)(H)3	P(CC3)2(NCC)	123.6560	0.000	1	123.6560	0.000	1	123.6560	0.000	1	123.6560	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	3:3:1:1:	3:3:3:	C-4:C-4:P-3:	C[6a]-3:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	P(NCC)3	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	118.4080	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	3:4:1:1:	3:1:1:	C[5]-4:C-4:P-3:	N-3:C-4:H-1:H-1:	N-3:Cl-1:Cl-1:	N(C[5]C[5]2Fe)(CCHH)(PCl2)	C(NC[5]P)(CC3)(H)2	P(NC[5]C)(Cl)2	N(C[5]C[5]2Fe)(CCHH)(PCl2)	C(NC[5]P)(CC3)(H)2	P(NC[5]C)(Cl)2	124.2750	0.000	1	124.2750	0.000	1	124.2750	0.000	1	124.2750	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	3:4:1:1:	3:3:3:	C[5]-4:C-4:P-3:	N-3:C-4:H-1:H-1:	N-3:N-3:N-3:	N(C[5]C[5]2Fe)(CCHH)(PNN)	C(NC[5]P)(CC3)(H)2	P(NC[5]C)2(NCC)	N(C[5]C[5]2Fe)(CCHH)(PNN)	C(NC[5]P)(CC3)(H)2	P(NC[5]C)2(NCC)	112.4745	0.189	2	112.4745	0.036	2	112.4745	0.036	2	112.4745	0.036	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	2:2:3:	C-4:P-4:P-3:	C-4:N-3:H-1:H-1:	O-2:O-2:N-3:	N(CCHH)(PO3)(POO)	C(CH3)(NPP)(H)2	P(OC[6a])2(NCP)	N(CCHH)(PO3)(POO)	C(CH3)(NPP)(H)2	P(OC[6a])2(NCP)	122.1800	0.000	1	122.1800	0.000	1	122.1800	0.000	1	122.1800	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CCHH)2(PNN)	C(CH3)(NCP)(H)2	P(NC[6a]H)(NCC)2	N(CCHH)2(PNN)	C(CH3)(NCP)(H)2	P(NC[6a]H)(NCC)2	121.3347	6.234	4	121.3347	38.864	4	122.0056	31.398	5	121.3686	19.385	19	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:N-3:N-3:	N(CC[6a]HH)(CCHH)(PNN)	C(CHHN)(NCP)(H)2	P(NCC)3	N(CC[6a]HH)(CCHH)(PNN)	C(CHHN)(NCP)(H)2	P(NCC)3	124.6890	0.000	1	124.6890	0.000	1	122.0056	31.398	5	121.3686	19.385	19	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	N-3:N-3:P-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(NCC)2(PCC)	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(NCC)2(PCC)	119.5060	7.426	2	119.5060	55.146	2	119.5060	55.146	2	121.3686	19.385	19	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	P-3:N-3:N-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PC[5]W)(NCC)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PC[5]W)(NCC)2	121.6560	6.899	2	121.6560	47.590	2	121.4137	14.473	12	121.3686	19.385	19	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	P-3:N-3:N-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PHfSi)(NCC)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PHfSi)(NCC)2	121.3752	3.010	6	121.3752	9.062	6	121.4137	14.473	12	121.3686	19.385	19	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	3:3:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	P-3:N-3:N-3:	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PZr2)(NCC)2	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	P(PZr2)(NCC)2	121.3503	4.696	4	121.3503	22.052	4	121.4137	14.473	12	121.3686	19.385	19	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:3:1:1:	4:4:3:	C-4:C-4:P-3:	C-4:N-3:H-1:H-1:	C-4:C-4:N-3:	N(CCHH)(CH3)(PCC)	C(CHHN)(NCP)(H)2	P(CC3)2(NCC)	N(CCHH)(CH3)(PCC)	C(CHHN)(NCP)(H)2	P(CC3)2(NCC)	119.6220	0.000	1	119.6220	0.000	1	119.6220	0.000	1	119.6220	0.000	1	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:2:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-3:C-2:	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	P(NC[6a]2)(NCC)(CW)	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	P(NC[6a]2)(NCC)(CW)	121.6445	6.366	2	121.6445	40.527	2	121.6445	40.527	2	121.6445	40.527	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-3:N-3:N-3:	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	P(CC[6a]O)(NCC)2	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	P(CC[6a]O)(NCC)2	122.1390	3.822	4	122.1390	14.611	4	122.1390	14.611	4	120.5199	31.646	14	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	P(NC[5]C)2(NCC)	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	P(NC[5]C)2(NCC)	111.1900	0.188	2	111.1900	0.035	2	117.8207	43.508	6	120.5199	31.646	14	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	N-3:N-3:N-3:	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	P(NC[6a]H)(NCC)2	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	P(NC[6a]H)(NCC)2	121.1360	5.342	4	121.1360	28.536	4	117.8207	43.508	6	120.5199	31.646	14	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-3:N-3:N-3:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]2)(NCC)2	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]2)(NCC)2	122.7365	6.260	2	122.7365	39.188	2	122.9497	24.069	4	120.5199	31.646	14	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	3:3:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-3:N-3:N-3:	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]C)(NCC)2	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	P(PC[6a]C)(NCC)2	123.1630	5.730	2	123.1630	32.837	2	122.9497	24.069	4	120.5199	31.646	14	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	4:3:2:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	C-4:N-3:C-2:	N(CCCH)2(PCC)	C(CH3)2(NCP)(H)	P(CH3)(NCC)(CW)	N(CCCH)2(PCC)	C(CH3)2(NCP)(H)	P(CH3)(NCC)(CW)	120.2095	2.082	2	120.2095	4.337	2	120.2095	4.337	2	120.2095	4.337	2	120.3988	21.573	124	120.3988	21.573	124
956	490	945	0:SP3_SP3_SP3	N	C	P	4:4:3:	4:4:3:1:	4:4:3:	C-4:C-4:P-3:	C-4:C-4:N-3:H-1:	P-4:P-4:N-3:	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	P(PC3)2(NCC)	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	P(PC3)2(NCC)	121.5490	7.051	2	121.5490	49.720	2	121.5490	49.720	2	121.5490	49.720	2	120.3988	21.573	124	120.3988	21.573	124
956	490	951	0:SP2_SP-NON_SP3	N	C	H	2:4:1:	4:3:1:1:	3:	N-2:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(NC[5])(CHHP)(H)	C(PC[6a]2O)(NHN)(H)2	H(NCN)	N(NC[5])(CHHP)(H)	C(PC[6a]2O)(NHN)(H)2	H(NCN)	117.2080	0.157	2	117.2080	0.025	2	117.2080	0.025	2	117.2080	0.025	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	2:4:1:	4:4:4:3:	3:	S-2:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	H(NCS)	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[3,5,5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[3,5,5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	116.1360	0.000	1	116.1360	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	121.7353	1.596	4	121.7353	2.548	4	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[4]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[4]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.0410	0.671	5	119.0410	0.451	5	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5,5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5,5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	121.4420	2.642	2	121.4420	6.979	2	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5,6]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5,6]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.1352	0.193	5	119.1352	0.037	5	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.5453	4.256	18	117.5453	18.113	18	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	121.4450	0.000	1	121.4450	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	118.4373	1.586	7	118.4373	2.515	7	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]C)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6]C)(CH3)(H)	C(NCH)(H)3	H(NCC)	126.2647	2.197	3	126.2647	4.827	3	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]H)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6]H)(CH3)(H)	C(NCH)(H)3	H(NCC)	124.2163	1.723	3	124.2163	2.969	3	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]N)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6]N)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.0575	0.375	2	119.0575	0.141	2	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.0523	2.535	33	119.0523	6.427	33	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.5013	1.412	7	117.5013	1.994	7	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]Fe)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]Fe)(CH3)(H)	C(NCH)(H)3	H(NCC)	115.1690	0.000	1	115.1690	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]H)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]H)(CH3)(H)	C(NCH)(H)3	H(NCC)	122.3540	0.000	1	122.3540	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]N)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]N)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.4770	0.000	1	117.4770	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.1188	1.376	53	119.1188	1.894	53	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.6770	1.852	8	117.6770	3.428	8	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CN[5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CN[5]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	121.4320	0.000	1	121.4320	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.9167	0.166	3	117.9167	0.027	3	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CN[5a]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CN[5a]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.8230	0.000	1	119.8230	0.000	1	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CN[6]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CN[6]O)(CH3)(H)	C(NCH)(H)3	H(NCC)	119.5847	0.146	4	119.5847	0.021	4	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CN[6]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CN[6]S)(CH3)(H)	C(NCH)(H)3	H(NCC)	115.4327	0.194	3	115.4327	0.037	3	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CPdN)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CPdN)(CH3)(H)	C(NCH)(H)3	H(NCC)	115.5885	2.634	2	115.5885	6.938	2	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CRuH)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CRuH)(CH3)(H)	C(NCH)(H)3	H(NCC)	116.9340	0.700	2	116.9340	0.490	2	118.9378	6.936	171	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[4a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CH3)(H)	C(NC[4a]H)(H)3	H(NC[4a]C)	N(C[4a]C[4a]2)(CH3)(H)	C(NC[4a]H)(H)3	H(NC[4a]C)	118.4445	0.088	2	118.4445	0.008	2	118.4445	0.008	2	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]C[5]2)(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	N(C[5]C[5]2)(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	124.2480	0.000	1	124.2480	0.000	1	118.1733	14.144	6	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]N[5]2)(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	N(C[5]N[5]2)(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	116.0430	3.045	3	116.0430	9.270	3	118.1733	14.144	6	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]N[5]S[5])(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	N(C[5]N[5]S[5])(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	118.3315	1.271	2	118.3315	1.615	2	118.1733	14.144	6	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]C[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	120.5550	0.000	1	120.5550	0.000	1	119.2051	2.130	7	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	118.7880	2.522	2	118.7880	6.358	2	119.2051	2.130	7	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]N[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	118.1190	0.000	1	118.1190	0.000	1	119.2051	2.130	7	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]N[5a]O[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]N[5a]O[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	118.2140	0.000	1	118.2140	0.000	1	119.2051	2.130	7	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	119.9860	0.932	2	119.9860	0.869	2	119.2051	2.130	7	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[5,6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[5,6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	118.0550	0.000	1	118.0550	0.000	1	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6,6a]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6,6a]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	117.4210	0.000	1	117.4210	0.000	1	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6,6a]O[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6,6a]O[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	111.1190	0.000	1	111.1190	0.000	1	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	117.9658	2.079	10	117.9658	4.320	10	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	116.5962	4.630	18	116.5962	21.438	18	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6]O[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6]O[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	117.9454	1.258	21	117.9454	1.582	21	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]N[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]N[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	120.6150	0.000	1	120.6150	0.000	1	117.4048	9.736	53	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[5,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[5,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.0640	1.578	3	118.0640	2.490	3	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[5,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[5,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.4750	0.501	2	118.4750	0.251	2	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.6207	0.342	3	118.6207	0.117	3	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6,6,6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6,6,6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	117.8720	0.000	1	117.8720	0.000	1	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6,6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6,6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	117.9420	0.000	1	117.9420	0.000	1	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	112.1070	0.000	1	112.1070	0.000	1	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	117.6780	0.000	1	117.6780	0.000	1	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.6455	0.835	2	118.6455	0.697	2	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.3290	2.025	77	118.3290	4.101	77	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	119.2926	2.893	9	119.2926	8.370	9	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a]O[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a]O[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.1225	0.589	2	118.1225	0.347	2	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]N[5a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]N[5a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	117.9520	0.000	1	117.9520	0.000	1	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]N[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	118.1991	1.291	7	118.1991	1.666	7	118.3314	4.073	110	118.5032	6.656	349	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CC[3x6]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CC[3x6]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	115.5320	0.000	1	115.5320	0.000	1	118.4562	5.066	8	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	118.8200	0.000	1	118.8200	0.000	1	118.4562	5.066	8	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CC[6]C)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CC[6]C)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	123.3950	0.000	1	123.3950	0.000	1	118.4562	5.066	8	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	117.3620	0.000	1	117.3620	0.000	1	118.4562	5.066	8	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(NCC)	118.1403	0.623	3	118.1403	0.388	3	118.4562	5.066	8	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(NCH)(CN)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(NCH)(CN)(H)2	H(NCC)	118.1200	0.000	1	118.1200	0.000	1	118.4562	5.066	8	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	N-3:S-2:H-1:H-1:	N-3:	N(CC[6a]O)(CHHS)(H)	C(NCH)(SC)(H)2	H(NCC)	N(CC[6a]O)(CHHS)(H)	C(NCH)(SC)(H)2	H(NCC)	118.4720	0.000	1	118.4720	0.000	1	118.4720	0.000	1	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[5]N[5]O[5])(CCHH)(H)	C(NC[5]H)(CC)(H)2	H(NC[5]C)	N(C[5]N[5]O[5])(CCHH)(H)	C(NC[5]H)(CC)(H)2	H(NC[5]C)	118.2730	0.000	1	118.2730	0.000	1	118.2730	0.000	1	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CC)(H)2	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CC)(H)2	H(NC[5a]C)	116.5890	0.000	1	116.5890	0.000	1	116.5890	0.000	1	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[6]C[5a,6]2)(CCHH)(H)	C(NC[6]H)(CC)(H)2	H(NC[6]C)	N(C[6]C[5a,6]2)(CCHH)(H)	C(NC[6]H)(CC)(H)2	H(NC[6]C)	116.1990	0.453	2	116.1990	0.205	2	116.1990	0.205	2	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(NC[6a]C)	115.7545	2.484	2	115.7545	6.171	2	115.7100	24.552	4	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN)(H)2	H(NC[6a]C)	109.8570	0.000	1	109.8570	0.000	1	115.7100	24.552	4	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(NC[6a]C)	121.4740	0.000	1	121.4740	0.000	1	115.7100	24.552	4	117.4248	8.445	17	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:2:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:N-2:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(NC[6a])(CCl3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(NC[6a])(CCl3)(H)	H(NC[6a]C)	116.0020	0.000	1	116.0020	0.000	1	116.0020	0.000	1	116.0020	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[3x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CC[3x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	115.2995	1.026	2	115.2995	1.053	2	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[4x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CC[4x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	118.0900	0.000	1	118.0900	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5,5,6]O)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CC[5,5,6]O)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	114.1080	0.000	1	114.1080	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5]H)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[5]H)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	117.6870	0.000	1	117.6870	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	118.8581	2.516	18	118.8581	6.329	18	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	118.6994	2.350	23	118.6994	5.521	23	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[5a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	120.0580	0.000	1	120.0580	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	119.5741	1.539	7	119.5741	2.368	7	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	118.8405	0.299	2	118.8405	0.089	2	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	119.4215	1.768	8	119.4215	3.127	8	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CC[6a]C)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	117.1430	0.000	1	117.1430	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]C)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	115.3610	0.000	1	115.3610	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	117.2545	0.750	2	117.2545	0.563	2	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C[6])(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]C[6])(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	119.1840	0.000	1	119.1840	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]Cr)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]Cr)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	115.4870	0.000	1	115.4870	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	117.3921	2.951	11	117.3921	8.709	11	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]N)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]N)(NCH)(H)2	H(NCC)	119.4547	1.281	3	119.4547	1.642	3	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]O)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]O)(NCH)(H)2	H(NCC)	117.8803	3.604	3	117.8803	12.986	3	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CClC)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CClC)(NCH)(H)2	H(NCC)	118.8567	0.314	3	118.8567	0.098	3	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CHP)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CHP)(NCH)(H)2	H(NCC)	119.7500	0.000	1	119.7500	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	117.7693	2.049	3	117.7693	4.196	3	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	118.6551	2.570	28	118.6551	6.605	28	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CN[5]S)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CN[5]S)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	119.1780	0.000	1	119.1780	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CN[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CN[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	119.7980	0.000	1	119.7980	0.000	1	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CN[6]S)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CN[6]S)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	118.3050	1.352	2	118.3050	1.828	2	118.5135	5.452	126	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.2690	0.869	4	117.2690	0.755	4	117.6812	1.416	5	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.3300	0.000	1	119.3300	0.000	1	117.6812	1.416	5	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CN[6]O)(CHHN)(H)	C(NCC)(NCH)(H)2	H(NCC)	N(CN[6]O)(CHHN)(H)	C(NCC)(NCH)(H)2	H(NCC)	115.5810	0.765	2	115.5810	0.585	2	115.5810	0.585	2	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[4a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[4a]H)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[4a]H)(H)2	H(NC[4a]C)	120.7205	3.089	4	120.7205	9.540	4	119.3109	8.033	15	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[4a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(NC[4a]C)	118.9341	2.976	9	118.9341	8.856	9	119.3109	8.033	15	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[4a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[4a]H)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[4a]H)(H)2	H(NC[4a]C)	118.1870	1.113	2	118.1870	1.239	2	119.3109	8.033	15	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5,6a]N[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	117.4650	0.000	1	117.4650	0.000	1	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	117.7730	0.000	1	117.7730	0.000	1	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]O[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]O[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	115.7857	2.413	3	115.7857	5.821	3	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]S[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]S[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	120.3015	4.581	2	120.3015	20.989	2	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[5]H)(H)2	H(NC[5]C)	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[5]H)(H)2	H(NC[5]C)	118.6230	0.170	2	118.6230	0.029	2	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	119.5344	1.671	5	119.5344	2.794	5	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]N[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]N[6a]2)(NC[5]H)(H)2	H(NC[5]C)	114.0820	0.000	1	114.0820	0.000	1	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]N[5]S[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]N[5]S[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	118.0763	0.912	3	118.0763	0.832	3	118.1348	5.808	18	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(COO)(H)2	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(COO)(H)2	H(NC[5]C)	116.6687	0.698	3	116.6687	0.487	3	116.6687	0.487	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	H(NC[5a]C)	122.9070	0.000	1	122.9070	0.000	1	122.9070	0.000	1	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	119.5120	0.000	1	119.5120	0.000	1	117.2502	20.344	16	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	115.2659	5.602	8	115.2659	31.382	8	117.2502	20.344	16	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(NC[5a]C)	119.9430	0.000	1	119.9430	0.000	1	117.2502	20.344	16	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	119.3365	4.584	2	119.3365	21.015	2	117.2502	20.344	16	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	118.7427	0.187	3	118.7427	0.035	3	117.2502	20.344	16	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(NC[5a]C)	119.5200	0.000	1	119.5200	0.000	1	117.2502	20.344	16	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CNO)(H)2	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CNO)(H)2	H(NC[5a]C)	122.0210	0.000	1	122.0210	0.000	1	126.4535	27.710	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CNN)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CNN)(H)2	H(NC[5a]C)	125.1475	3.232	2	125.1475	10.447	2	126.4535	27.710	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(NC[5a]H)(COO)(H)2	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(NC[5a]H)(COO)(H)2	H(NC[5a]C)	133.4980	0.000	1	133.4980	0.000	1	126.4535	27.710	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CHHN)(H)	C(NC[5a]H)2(H)2	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CHHN)(H)	C(NC[5a]H)2(H)2	H(NC[5a]C)	116.1450	0.728	2	116.1450	0.530	2	116.1450	0.530	2	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(NC[5a]H)(H)2	H(NC[5a]C)	118.8500	0.000	1	118.8500	0.000	1	118.8500	0.000	1	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]H)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]H)(NC[6]H)(H)2	H(NC[6]C)	118.6500	0.000	1	118.6500	0.000	1	118.6500	0.000	1	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[5a,6]N[6])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6]H)(H)2	H(NC[6]C)	119.2450	0.000	1	119.2450	0.000	1	119.2450	0.000	1	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[5a,6]N[6])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(NC[6]C)	123.0040	0.000	1	123.0040	0.000	1	117.5440	22.376	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(NC[6]C)	114.6820	0.000	1	114.6820	0.000	1	117.5440	22.376	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(NC[6]C)	114.9460	0.000	1	114.9460	0.000	1	117.5440	22.376	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6]H)(H)2	H(NC[6]C)	118.3240	4.535	5	118.3240	20.563	5	117.7019	18.897	7	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(NC[6]C)	116.1465	4.935	2	116.1465	24.353	2	117.7019	18.897	7	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[5,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[5,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	118.5260	0.000	1	118.5260	0.000	1	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[5a,6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[5a,6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(NC[6]C)	115.3300	0.000	1	115.3300	0.000	1	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	117.8097	0.834	7	117.8097	0.696	7	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	117.4951	1.995	16	117.4951	3.981	16	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(NC[6]C)	115.9790	2.289	3	115.9790	5.237	3	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	115.4218	2.299	9	115.4218	5.284	9	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]O[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]O[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	117.6160	0.000	1	117.6160	0.000	1	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	128.4640	0.000	1	128.4640	0.000	1	117.2118	7.523	39	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(COO)(H)2	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(COO)(H)2	H(NC[6]C)	120.9505	1.534	2	120.9505	2.352	2	119.8134	1.041	7	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CNO)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CNO)(H)2	H(NC[6]C)	118.9050	0.000	1	118.9050	0.000	1	119.8134	1.041	7	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(COO)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(COO)(H)2	H(NC[6]C)	119.4720	0.077	4	119.4720	0.006	4	119.8134	1.041	7	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C)(NC[6a]H)(H)2	H(NC[6a]C)	119.6150	0.000	1	119.6150	0.000	1	117.4022	7.660	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]O)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]O)(NC[6a]H)(H)2	H(NC[6a]C)	116.6647	2.868	3	116.6647	8.226	3	117.4022	7.660	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5,6a]N[6a])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5,6a]N[6a])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6a]H)(H)2	H(NC[6a]C)	121.4490	0.000	1	121.4490	0.000	1	116.5380	20.239	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	H(NC[6a]C)	112.6160	0.000	1	112.6160	0.000	1	116.5380	20.239	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	H(NC[6a]C)	115.5490	0.000	1	115.5490	0.000	1	116.5380	20.239	3	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]2)(NC[6a]H)(H)2	H(NC[6a]C)	120.2220	0.000	1	120.2220	0.000	1	118.6083	4.603	29	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	116.0473	2.948	3	116.0473	8.694	3	118.6083	4.603	29	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(NC[6a]C)	118.6631	1.785	22	118.6631	3.186	22	118.6083	4.603	29	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.1170	0.000	1	118.1170	0.000	1	118.6083	4.603	29	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(NC[6a]C)	123.2420	0.000	1	123.2420	0.000	1	118.6083	4.603	29	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	H(NC[6a]C)	119.3300	0.000	1	119.3300	0.000	1	118.6083	4.603	29	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6a]H)(H)2	H(NC[6a]C)	111.9390	0.000	1	111.9390	0.000	1	116.6385	10.311	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.0170	0.000	1	118.0170	0.000	1	116.6385	10.311	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6a]H)(H)2	H(NC[6a]C)	118.2990	1.196	2	118.2990	1.431	2	116.6385	10.311	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]B[6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]B[6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	114.0240	0.000	1	114.0240	0.000	1	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	117.1995	1.232	2	117.1995	1.519	2	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	117.8400	0.771	5	117.8400	0.595	5	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	117.3447	1.423	3	117.3447	2.024	3	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.2574	0.797	15	118.2574	0.635	15	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	117.0550	0.000	1	117.0550	0.000	1	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	116.5725	1.254	2	116.5725	1.572	2	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	115.5618	2.407	4	115.5618	5.794	4	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.1347	2.490	4	118.1347	6.201	4	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.5067	1.394	3	118.5067	1.943	3	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)2	H(NC[6a]C)	110.6590	0.000	1	110.6590	0.000	1	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	116.9378	3.282	95	116.9378	10.772	95	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	118.6586	1.643	19	118.6586	2.698	19	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	117.6743	1.340	55	117.6743	1.796	55	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	112.8180	0.000	1	112.8180	0.000	1	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	113.6300	0.000	1	113.6300	0.000	1	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.2122	1.145	36	118.2122	1.311	36	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	118.9495	3.720	8	118.9495	13.837	8	117.5159	6.189	256	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]B[6a]C[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	N(C[6a]B[6a]C[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	113.6660	0.000	1	113.6660	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	115.7170	0.000	1	115.7170	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	107.7490	0.000	1	107.7490	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	124.1630	0.000	1	124.1630	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	116.7500	0.000	1	116.7500	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	115.5980	3.190	3	115.5980	10.173	3	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCN)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCN)(H)2	H(NC[6a]C)	118.6560	0.000	1	118.6560	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	111.5037	5.583	3	111.5037	31.167	3	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN[6]O)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN[6]O)(H)2	H(NC[6a]C)	115.8650	0.000	1	115.8650	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	116.1850	2.222	2	116.1850	4.936	2	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	122.5590	0.000	1	122.5590	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	119.5890	0.000	1	119.5890	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	119.5367	1.130	3	119.5367	1.277	3	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	118.5830	0.000	1	118.5830	0.000	1	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(NC[6a]C)	119.6623	1.641	16	119.6623	2.693	16	117.8426	14.686	37	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	H(NC[6a]C)	118.6685	1.752	2	118.6685	3.068	2	118.6685	3.068	2	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PC[6a]2)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PC[6a]2)(H)2	H(NC[6a]C)	110.1090	0.000	1	110.1090	0.000	1	110.1090	0.000	1	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[5]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5]HH)(H)	C(N[5]C[5]N[5])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5]HH)(H)	C(N[5]C[5]N[5])(NC[6a]H)(H)2	H(NC[6a]C)	116.5705	3.037	2	116.5705	9.224	2	116.5705	9.224	2	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(H)2	H(NC[6a]C)	117.8810	0.000	1	117.8810	0.000	1	117.6730	1.960	6	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	119.8450	0.000	1	119.8450	0.000	1	117.6730	1.960	6	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	116.1530	0.140	2	116.1530	0.020	2	117.6730	1.960	6	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a]S[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a]S[5a])(NC[6a]H)(H)2	H(NC[6a]C)	117.7040	0.000	1	117.7040	0.000	1	117.6730	1.960	6	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	118.3020	0.000	1	118.3020	0.000	1	117.6730	1.960	6	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N[6]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CN[6]HH)(H)	C(N[6]C[6]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[6]HH)(H)	C(N[6]C[6]2)(NC[6a]H)(H)2	H(NC[6a]C)	118.3910	0.437	4	118.3910	0.191	4	118.3910	0.191	4	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	N[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(N[6]C[5,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6]H)(H)2	H(NN[6]C)	N(N[6]C[5,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6]H)(H)2	H(NN[6]C)	124.3410	0.020	2	124.3410	0.000	2	124.3410	0.000	2	117.9320	7.965	601	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(NC[6a]C)	112.9597	6.464	4	112.9597	41.780	4	112.9597	41.780	4	114.4598	31.436	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(OC)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(OC)(H)	H(NC[6a]C)	119.0150	0.000	1	119.0150	0.000	1	117.4600	4.836	2	114.4598	31.436	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(OC)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(OC)(H)	H(NC[6a]C)	115.9050	0.000	1	115.9050	0.000	1	117.4600	4.836	2	114.4598	31.436	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:N-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	H(NCC)	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	H(NCC)	118.3020	0.000	1	118.3020	0.000	1	118.3020	0.000	1	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[5a]-3:C-4:H-1:	C-3:N-3:N-3:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CCHN)(H)	C(CC[6a]O)(NC[5a]H)2(H)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C(CC[6a]O)(NC[5a]H)2(H)	H(NC[5a]C)	120.3400	0.383	2	120.3400	0.147	2	120.3400	0.147	2	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)2(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)2(H)	H(NC[5a]C)	120.1350	0.747	2	120.1350	0.558	2	120.1350	0.558	2	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N[6]-3:N-3:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NC[5a]H)(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NC[5a]H)(H)	H(NC[5a]C)	118.5860	0.000	1	118.5860	0.000	1	118.5860	0.000	1	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(NC[6]C)	117.0030	0.000	1	117.0030	0.000	1	117.0030	0.000	1	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[5]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	H(NC[6a]C)	107.5380	0.000	1	107.5380	0.000	1	107.5380	0.000	1	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	116.5410	0.000	1	116.5410	0.000	1	117.1280	0.689	2	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	117.7150	0.000	1	117.7150	0.000	1	117.1280	0.689	2	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	H(NC[6a]C)	116.4393	1.469	4	116.4393	2.157	4	116.4393	2.157	4	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6a]C[5a,6a]C[6a])(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])2(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[5a,6a]C[6a])(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])2(NC[6a]H)(H)	H(NC[6a]C)	114.1190	0.000	1	114.1190	0.000	1	115.2613	24.225	4	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	119.8520	0.000	1	119.8520	0.000	1	115.2613	24.225	4	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	113.5370	6.660	2	113.5370	44.349	2	115.2613	24.225	4	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(NC[6a]C)	112.0210	0.000	1	112.0210	0.000	1	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	H(NC[6a]C)	119.1130	0.000	1	119.1130	0.000	1	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	H(NC[6a]C)	118.9280	0.000	1	118.9280	0.000	1	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(NC[6a]C)	119.5230	0.486	3	119.5230	0.236	3	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	H(NC[6a]C)	115.8350	6.098	2	115.8350	37.187	2	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	H(NC[6a]C)	119.1197	0.620	3	119.1197	0.385	3	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	H(NC[6a]C)	118.3260	0.000	1	118.3260	0.000	1	117.9988	8.771	12	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(NC[6a]C)	118.5060	0.069	2	118.5060	0.005	2	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	110.4900	0.247	2	110.4900	0.061	2	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(NC[6a]C)	119.8665	1.378	4	119.8665	1.899	4	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(NC[6a]C)	117.5290	0.000	1	117.5290	0.000	1	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	118.8635	0.542	2	118.8635	0.294	2	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(NC[6a]C)	117.0485	1.834	2	117.0485	3.362	2	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	119.2562	0.916	4	119.2562	0.839	4	117.8727	9.297	17	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(COO)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(COO)2(H)	H(NC[6a]C)	119.7360	0.000	1	119.7360	0.000	1	119.7360	0.000	1	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(COO)(NCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(COO)(NCH)(H)	H(NC[6a]C)	118.2520	0.000	1	118.2520	0.000	1	118.2520	0.000	1	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	N[5]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	H(NC[6a]C)	118.7985	0.074	2	118.7985	0.006	2	118.7985	0.006	2	117.6244	9.908	51	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:2:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:C-2:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	H(NC[6a]C)	118.3750	0.000	1	118.3750	0.000	1	118.3750	0.000	1	118.3750	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:3:	3:	C[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(C[6]C[6]N[6])(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[6]H)	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[6]H)	H(NC[6]C)	116.0855	0.157	6	116.0855	0.025	6	116.0855	0.025	6	115.0250	3.747	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:3:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(C[6a]C[6a]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[6a]H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[6a]H)	H(NC[6a]C)	112.2025	3.263	2	112.2025	10.649	2	112.2025	10.649	2	115.0250	3.747	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:3:	3:	P[4]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(P[4]N[4]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NP[4]H)	H(NP[4]C)	N(P[4]N[4]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NP[4]H)	H(NP[4]C)	114.6660	0.109	2	114.6660	0.012	2	114.6660	0.012	2	115.0250	3.747	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(NC[5]C)	N(C[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(NC[5]C)	117.3140	0.000	1	117.3140	0.000	1	117.3140	0.000	1	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:N-3:P-4:H-1:	N-3:	N(C[5]N[5]O[5])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5]H)(PO3)(H)	H(NC[5]C)	N(C[5]N[5]O[5])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5]H)(PO3)(H)	H(NC[5]C)	118.9310	0.000	1	118.9310	0.000	1	118.9310	0.000	1	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:P-4:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(NC[5a]C)	119.5613	0.977	6	119.5613	0.954	6	119.5613	0.954	6	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:H-1:	N-3:N-3:C-4:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	H(NC[5a]C)	118.9790	0.000	1	118.9790	0.000	1	118.1143	0.823	3	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:H-1:	N-3:N-3:C-4:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CHHO)(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CHHO)(H)	H(NC[5a]C)	117.6820	0.724	2	117.6820	0.524	2	118.1143	0.823	3	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CCHH)(H)	H(NC[6]C)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CCHH)(H)	H(NC[6]C)	117.9940	1.271	2	117.9940	1.616	2	117.7765	0.932	4	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	118.2630	0.000	1	118.2630	0.000	1	117.7765	0.932	4	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(NC[6]C)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(NC[6]C)	116.8550	0.000	1	116.8550	0.000	1	117.7765	0.932	4	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:P-4:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6]H)(PO3)(H)	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6]H)(PO3)(H)	H(NC[6]C)	120.8350	0.000	1	120.8350	0.000	1	120.8350	0.000	1	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	119.2213	0.455	3	119.2213	0.207	3	119.2213	0.207	3	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	111.2190	0.000	1	111.2190	0.000	1	113.3693	3.739	3	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	113.9240	0.000	1	113.9240	0.000	1	113.3693	3.739	3	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	114.9650	0.000	1	114.9650	0.000	1	113.3693	3.739	3	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CC[6a]CH)(H)	C(C[6a]N[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CC[6a]CH)(H)	C(C[6a]N[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	120.2960	0.000	1	120.2960	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[5a,6a]C[6a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[5a,6a]C[6a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	111.8805	0.527	2	111.8805	0.278	2	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	116.1660	0.000	1	116.1660	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(CCHN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(CCHN)(H)	H(NC[6a]C)	120.1170	0.000	1	120.1170	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	H(NC[6a]C)	119.0790	0.000	1	119.0790	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(NC[6a]C)	112.2150	3.432	3	112.2150	11.780	3	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(NC[6a]C)	119.5100	0.000	1	119.5100	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	114.1629	4.296	12	114.1629	18.458	12	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHN)(H)	H(NC[6a]C)	120.2970	0.153	2	120.2970	0.023	2	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(NC[6a]C)	116.3097	3.960	3	116.3097	15.683	3	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	119.1474	7.699	10	119.1474	59.270	10	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(NC[6a]C)	121.1700	0.000	1	121.1700	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	118.5900	0.000	1	118.5900	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(NC[6a]C)	112.8185	6.117	2	112.8185	37.420	2	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	109.2600	0.000	1	109.2600	0.000	1	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	118.0542	1.632	10	118.0542	2.665	10	116.5716	25.262	52	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:P-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	117.8670	2.359	9	117.8670	5.566	9	117.8670	5.566	9	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)2(CCl3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)2(CCl3)(H)	H(NC[6a]C)	117.9523	1.159	6	117.9523	1.342	6	117.9523	1.342	6	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	N[5]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	119.0680	0.000	1	119.0680	0.000	1	119.0680	0.000	1	117.1887	16.830	90	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:2:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-2:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(CC)	H(NC[6a]C)	119.0380	0.000	1	119.0380	0.000	1	119.0380	0.000	1	119.0380	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:3:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	H(NC[6a]C)	111.7130	0.000	1	111.7130	0.000	1	113.7325	8.157	2	113.7325	8.157	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:3:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	H(NC[6a]C)	115.7520	0.000	1	115.7520	0.000	1	113.7325	8.157	2	113.7325	8.157	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(CH3)	H(NC[6a]C)	114.9333	6.134	3	114.9333	37.627	3	116.1886	23.163	5	116.1886	23.163	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(CH3)	H(NC[6a]C)	119.7420	0.000	1	119.7420	0.000	1	116.1886	23.163	5	116.1886	23.163	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)2	H(NC[6a]C)	116.4010	0.000	1	116.4010	0.000	1	116.1886	23.163	5	116.1886	23.163	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	B[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(B[5a]N[5a]2)(CCHH)(H)	C(NB[5a]H)(CCHH)(H)2	H(NB[5a]C)	N(B[5a]N[5a]2)(CCHH)(H)	C(NB[5a]H)(CCHH)(H)2	H(NB[5a]C)	113.2460	2.070	2	113.2460	4.287	2	113.2460	4.287	2	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[3]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[3]C[3]2)(CCHH)(H)	C(NC[3]H)(CCHH)(H)2	H(NC[3]C)	N(C[3]C[3]2)(CCHH)(H)	C(NC[3]H)(CCHH)(H)2	H(NC[3]C)	120.2110	0.000	1	120.2110	0.000	1	120.2110	0.000	1	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[4]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[4]C[4]2)(CCHH)(H)	C(NC[4]H)(CHHN)(H)2	H(NC[4]C)	N(C[4]C[4]2)(CCHH)(H)	C(NC[4]H)(CHHN)(H)2	H(NC[4]C)	118.9070	0.786	3	118.9070	0.618	3	118.9070	0.618	3	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[4a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CCHH)(H)	C(NC[4a]H)(CCHH)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CCHH)(H)	C(NC[4a]H)(CCHH)(H)2	H(NC[4a]C)	116.6778	1.547	4	116.6778	2.395	4	116.4549	18.954	9	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[4a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CCHH)(H)	C(NC[4a]H)(CHHN)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CCHH)(H)	C(NC[4a]H)(CHHN)(H)2	H(NC[4a]C)	116.2766	6.002	5	116.2766	36.023	5	116.4549	18.954	9	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5,6a]C[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]C[5,6a]C[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	115.4450	0.000	1	115.4450	0.000	1	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5,6a]N[5])(CCHH)(H)	C(NC[5]H)(CH3)(H)2	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CCHH)(H)	C(NC[5]H)(CH3)(H)2	H(NC[5]C)	118.1090	0.000	1	118.1090	0.000	1	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	118.2396	1.265	5	118.2396	1.600	5	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(NC[5]C)	116.4280	1.581	4	116.4280	2.501	4	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CHHO)(H)2	H(NC[5]C)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CHHO)(H)2	H(NC[5]C)	115.9702	3.810	4	115.9702	14.518	4	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]N[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]C[5]N[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	117.1360	0.000	1	117.1360	0.000	1	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	119.4057	1.555	3	119.4057	2.419	3	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C(NC[5]H)(CHHS)(H)2	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C(NC[5]H)(CHHS)(H)2	H(NC[5]C)	123.6060	2.031	2	123.6060	4.124	2	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]N[5]P[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]N[5]P[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	124.2680	0.000	1	124.2680	0.000	1	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	115.4230	0.000	1	115.4230	0.000	1	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CH3)(H)2	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CH3)(H)2	H(NC[5]C)	115.8510	2.072	2	115.8510	4.292	2	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(NC[5]C)	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(NC[5]C)	118.6060	1.656	2	118.6060	2.742	2	117.9820	8.926	27	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	121.2230	2.401	2	121.2230	5.766	2	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	113.3540	8.846	2	113.3540	78.250	2	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	120.6790	0.000	1	120.6790	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CHNO)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CHNO)(H)2	H(NC[5a]C)	121.2770	0.000	1	121.2770	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(NC[5a]C)	118.2784	1.846	7	118.2784	3.409	7	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]O[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	118.7930	0.000	2	118.7930	0.000	2	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	116.6880	0.000	1	116.6880	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	118.3378	1.131	5	118.3378	1.280	5	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	C(NC[5a]H)(CHHN)(H)2	H(NC[5a]C)	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	C(NC[5a]H)(CHHN)(H)2	H(NC[5a]C)	119.2670	0.000	1	119.2670	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CHHN)(H)2	H(NC[5a]C)	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CHHN)(H)2	H(NC[5a]C)	119.3950	0.000	1	119.3950	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	117.6760	0.000	1	117.6760	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	120.0210	0.000	1	120.0210	0.000	1	118.4552	8.254	25	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	118.6267	2.357	3	118.6267	5.555	3	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	115.1250	0.000	1	115.1250	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6,6a]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	105.2534	5.261	5	105.2534	27.679	5	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CClHH)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CClHH)(H)2	H(NC[6]C)	117.7890	0.000	1	117.7890	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	118.1070	2.417	2	118.1070	5.841	2	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CHHO)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CHHO)(H)2	H(NC[6]C)	118.5770	0.000	1	118.5770	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]C[6,6a]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	117.5790	0.000	1	117.5790	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(NC[6]C)	116.6567	1.126	3	116.6567	1.268	3	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCCH)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCCH)(H)2	H(NC[6]C)	118.4670	0.000	1	118.4670	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	117.9651	2.080	29	117.9651	4.326	29	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCHO)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCHO)(H)2	H(NC[6]C)	127.2040	0.000	1	127.2040	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	112.2835	8.875	2	112.2835	78.764	2	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	118.2652	1.449	5	118.2652	2.099	5	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(NC[6]C)	117.7512	1.835	13	117.7512	3.367	13	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	114.9110	0.000	1	114.9110	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	117.2595	1.747	2	117.2595	3.053	2	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHP)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHP)(H)2	H(NC[6]C)	115.7060	0.000	1	115.7060	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHPP)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHPP)(H)2	H(NC[6]C)	120.9480	0.000	1	120.9480	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	118.7030	0.795	7	118.7030	0.632	7	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	118.1410	0.426	5	118.1410	0.182	5	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	118.6320	0.000	1	118.6320	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CHHO)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CHHO)(H)2	H(NC[6]C)	119.9210	0.000	1	119.9210	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]N[6]O[6])(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	N(C[6]N[6]O[6])(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	116.4500	0.000	1	116.4500	0.000	1	117.1981	15.446	88	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	119.4030	0.000	1	119.4030	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	118.4720	0.670	5	118.4720	0.448	5	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	117.6100	0.000	1	117.6100	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	117.6180	0.536	2	117.6180	0.287	2	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	116.3170	0.000	1	116.3170	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	116.9870	0.000	1	116.9870	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]2)(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]2)(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(NC[6a]C)	113.0140	0.000	1	113.0140	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(NC[6a]C)	110.6727	2.189	3	110.6727	4.790	3	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(NC[6a]C)	116.0850	0.000	1	116.0850	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	116.6112	2.610	14	116.6112	6.810	14	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(NC[6a]C)	115.1670	0.000	2	115.1670	0.000	2	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	115.7947	2.008	17	115.7947	4.031	17	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	117.2794	2.072	8	117.2794	4.294	8	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	120.1190	1.088	2	120.1190	1.183	2	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(NC[6a]C)	117.4300	3.166	5	117.4300	10.024	5	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(NC[6a]C)	116.9660	4.592	3	116.9660	21.083	3	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	118.3796	2.835	72	118.3796	8.040	72	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHO)(H)2	H(NC[6a]C)	118.8670	0.000	1	118.8670	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(NC[6a]C)	118.8410	0.000	1	118.8410	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CF3)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CF3)(H)2	H(NC[6a]C)	117.9710	0.000	1	117.9710	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CFFH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CFFH)(H)2	H(NC[6a]C)	117.0420	0.362	3	117.0420	0.131	3	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	117.9318	1.869	57	117.9318	3.494	57	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	117.5612	3.687	30	117.5612	13.594	30	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	119.7055	4.163	34	119.7055	17.330	34	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(NC[6a]C)	115.9280	0.000	1	115.9280	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	117.6427	1.832	16	117.6427	3.355	16	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CF3)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CF3)(H)2	H(NC[6a]C)	118.3980	0.588	3	118.3980	0.346	3	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	121.3274	2.234	7	121.3274	4.993	7	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	117.6265	3.984	4	117.6265	15.874	4	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHP)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHP)(H)2	H(NC[6a]C)	119.3850	0.000	1	119.3850	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(NC[6a]C)	118.5843	0.625	3	118.5843	0.391	3	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	118.1092	1.481	21	118.1092	2.193	21	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	119.1777	2.281	12	119.1777	5.204	12	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	119.6495	1.839	2	119.6495	3.383	2	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	119.2563	1.127	3	119.2563	1.271	3	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(NC[6a]C)	120.9770	0.000	1	120.9770	0.000	1	118.0378	8.351	340	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PMoCC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PMoCC)(H)2	H(NC[6a]C)	113.5740	0.496	2	113.5740	0.246	2	114.6410	3.539	3	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PSeCC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PSeCC)(H)2	H(NC[6a]C)	116.7750	0.000	1	116.7750	0.000	1	114.6410	3.539	3	117.8486	9.915	498	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-2:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CN)(H)	H(NC[6a]C)	117.6290	0.000	1	117.6290	0.000	1	117.6290	0.000	1	118.5994	0.609	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:2:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:O-2:H-1:	N-3:	N(C[6a]C[6a]2)(CCHO)(H)	C(NC[6a]H)(CHNO)(OO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHO)(H)	C(NC[6a]H)(CHNO)(OO)(H)	H(NC[6a]C)	118.8420	0.648	4	118.8420	0.420	4	118.8420	0.420	4	118.5994	0.609	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[4]O)(CCCH)(H)	C(CN[4]O)(CH3)(NCH)(H)	H(NCC)	N(CC[4]O)(CCCH)(H)	C(CN[4]O)(CH3)(NCH)(H)	H(NCC)	119.0190	0.000	1	119.0190	0.000	1	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	118.7310	0.000	1	118.7310	0.000	1	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	118.1806	2.547	16	118.1806	6.486	16	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]O)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]O)(CCHH)(NCH)(H)	H(NCC)	118.8680	0.000	1	118.8680	0.000	1	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	118.7290	1.157	2	118.7290	1.338	2	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	119.6825	0.262	2	119.6825	0.069	2	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CN[6]O)(CCHN)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CN[6]O)(CCHN)(NCH)(H)	H(NCC)	119.9320	0.000	1	119.9320	0.000	1	118.5110	4.597	24	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[5,5,6]O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[5,5,6]O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	118.8630	0.000	1	118.8630	0.000	1	118.8030	0.370	4	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]C[5])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]C[5])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	118.7830	0.743	3	118.7830	0.552	3	118.8030	0.370	4	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[4a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[4a]C[4a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	H(NC[4a]C)	118.7180	1.213	2	118.7180	1.472	2	118.7180	1.472	2	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[4a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[4a]C[4a]2)(CCCH)(H)	C(NC[4a]H)(CCHH)(CNO)(H)	H(NC[4a]C)	N(C[4a]C[4a]2)(CCCH)(H)	C(NC[4a]H)(CCHH)(CNO)(H)	H(NC[4a]C)	118.8415	0.260	2	118.8415	0.067	2	118.8415	0.067	2	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CCCH)(COO)(H)	H(NC[5]C)	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CCCH)(COO)(H)	H(NC[5]C)	117.6185	0.183	2	117.6185	0.034	2	117.4370	0.090	4	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CH3)(COO)(H)	H(NC[5]C)	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CH3)(COO)(H)	H(NC[5]C)	117.4830	0.000	1	117.4830	0.000	1	117.4370	0.090	4	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)(CHH)(H)	H(NC[5]C)	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)(CHH)(H)	H(NC[5]C)	117.0280	0.000	1	117.0280	0.000	1	117.4370	0.090	4	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6,6]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6,6]CH)(H)	C(C[6,6]C[4,6,6]C[6,6])(CN[5]2H)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6,6]CH)(H)	C(C[6,6]C[4,6,6]C[6,6])(CN[5]2H)(NC[6a]H)(H)	H(NC[6a]C)	118.8575	0.097	2	118.8575	0.009	2	118.8575	0.009	2	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	H(NC[6a]C)	110.7575	10.614	2	110.7575	112.665	2	116.3592	24.869	12	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	H(NC[6a]C)	118.8640	0.000	1	118.8640	0.000	1	116.3592	24.869	12	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(NC[6a]C)	119.1095	0.214	2	119.1095	0.046	2	116.3592	24.869	12	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(NC[6a]C)	119.2600	0.000	1	119.2600	0.000	1	116.3592	24.869	12	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	H(NC[6a]C)	119.4410	0.000	1	119.4410	0.000	1	116.3592	24.869	12	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(NC[6a]C)	115.8022	3.782	5	115.8022	14.305	5	116.3592	24.869	12	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NC[6a]H)(H)	H(NC[6a]C)	119.5580	0.000	1	119.5580	0.000	1	119.5580	0.000	1	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	H(NC[6a]C)	119.7590	0.000	1	119.7590	0.000	1	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(NC[6a]C)	109.6797	1.633	3	109.6797	2.667	3	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	H(NC[6a]C)	108.1327	4.044	3	108.1327	16.357	3	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(NC[6a]C)	111.6940	0.000	1	111.6940	0.000	1	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	H(NC[6a]C)	118.4345	1.240	2	118.4345	1.537	2	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(NC[6a]C)	115.6900	0.000	1	115.6900	0.000	1	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CNO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CNO)(H)	H(NC[6a]C)	116.2783	2.450	3	116.2783	6.002	3	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(NC[6a]C)	117.8510	1.278	3	117.8510	1.634	3	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	H(NC[6a]C)	118.5365	0.921	2	118.5365	0.849	2	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	H(NC[6a]C)	119.2780	1.260	2	119.2780	1.588	2	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	H(NC[6a]C)	117.6580	0.000	1	117.6580	0.000	1	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(COO)(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(COO)(H)	H(NC[6a]C)	119.6420	0.000	1	119.6420	0.000	1	115.3377	20.829	23	117.1715	13.719	74	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[4]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[4]N[4]2)(CCCH)(H)	C(NC[4]H)(CH3)2(H)	H(NC[4]C)	N(C[4]N[4]2)(CCCH)(H)	C(NC[4]H)(CH3)2(H)	H(NC[4]C)	114.8175	5.933	2	114.8175	35.204	2	114.8175	35.204	2	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]C[5]N[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]C[5]N[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	116.1218	0.134	6	116.1218	0.018	6	116.1201	0.736	9	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	114.6450	0.000	1	114.6450	0.000	1	116.1201	0.736	9	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]N[5]2)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]N[5]2)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	116.8525	1.596	2	116.8525	2.547	2	116.1201	0.736	9	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5a]C[5a]S[5a])(CCCH)(H)	C(NC[5a]H)(CH3)2(H)	H(NC[5a]C)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C(NC[5a]H)(CH3)2(H)	H(NC[5a]C)	117.1540	0.810	2	117.1540	0.657	2	115.1115	38.234	4	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5a]N[5a]2)(CCCH)(H)	C(NC[5a]H)(CH3)2(H)	H(NC[5a]C)	N(C[5a]N[5a]2)(CCCH)(H)	C(NC[5a]H)(CH3)2(H)	H(NC[5a]C)	113.0690	9.867	2	113.0690	97.357	2	115.1115	38.234	4	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:H-1:	N-3:P-4:P-4:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CHPP)(H)	C(NC[5a]H)(PO3)2(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CHPP)(H)	C(NC[5a]H)(PO3)2(H)	H(NC[5a]C)	119.2700	0.000	1	119.2700	0.000	1	119.2700	0.000	1	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]C[6,6a]2)(CCCH)(H)	C(NC[6]H)(CCHH)(CH3)(H)	H(NC[6]C)	N(C[6]C[6,6a]2)(CCCH)(H)	C(NC[6]H)(CCHH)(CH3)(H)	H(NC[6]C)	108.4157	2.216	3	108.4157	4.913	3	115.1532	18.751	12	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]C[6]2)(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	N(C[6]C[6]2)(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	117.7117	0.763	4	117.7117	0.582	4	115.1532	18.751	12	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]C[6]S[6])(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	N(C[6]C[6]S[6])(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	116.4310	0.000	1	116.4310	0.000	1	115.1532	18.751	12	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]N[6,6]N[6])(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	N(C[6]N[6,6]N[6])(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	118.3990	0.000	1	118.3990	0.000	1	115.1532	18.751	12	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]N[6]2)(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	N(C[6]N[6]2)(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(NC[6]C)	116.9713	2.263	3	116.9713	5.121	3	115.1532	18.751	12	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:P-4:P-4:H-1:	N-3:	N(C[6]C[6]2)(CHPP)(H)	C(NC[6]H)(PO3)2(H)	H(NC[6]C)	N(C[6]C[6]2)(CHPP)(H)	C(NC[6]H)(PO3)2(H)	H(NC[6]C)	117.6990	0.427	3	117.6990	0.182	3	117.0381	0.799	7	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	N-3:P-4:P-4:H-1:	N-3:	N(C[6]C[6]N[6])(CHPP)(H)	C(NC[6]H)(PO3)2(H)	H(NC[6]C)	N(C[6]C[6]N[6])(CHPP)(H)	C(NC[6]H)(PO3)2(H)	H(NC[6]C)	116.5425	0.844	4	116.5425	0.712	4	117.0381	0.799	7	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CCHH)(CHHO)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CCHH)(CHHO)(H)	H(NC[6a]C)	117.8550	0.000	2	117.8550	0.000	2	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	117.1425	0.224	4	117.1425	0.050	4	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CC3)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CC3)2(H)	H(NC[6a]C)	117.4350	0.518	2	117.4350	0.268	2	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	H(NC[6a]C)	114.7467	1.808	3	114.7467	3.270	3	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCHO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCHO)(H)	H(NC[6a]C)	113.2090	0.000	1	113.2090	0.000	1	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CH3)(H)	H(NC[6a]C)	106.3190	0.000	1	106.3190	0.000	1	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)2(H)	H(NC[6a]C)	113.6370	0.000	1	113.6370	0.000	1	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CH3)(H)	H(NC[6a]C)	109.5160	0.000	1	109.5160	0.000	1	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	H(NC[6a]C)	117.3790	0.000	1	117.3790	0.000	1	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	115.6206	1.679	17	115.6206	2.818	17	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	117.4900	0.315	3	117.4900	0.099	3	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	117.3343	0.778	3	117.3343	0.606	3	115.7301	6.238	39	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-4:P-4:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHPP)(H)	C(NC[6a]H)(PO3)2(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHPP)(H)	C(NC[6a]H)(PO3)2(H)	H(NC[6a]C)	113.1010	0.000	1	113.1010	0.000	1	113.1010	0.000	1	115.7615	8.700	75	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:2:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-2:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CN)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CN)	H(NC[6a]C)	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	115.5630	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:3:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)(CNO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)(CNO)	H(NC[6a]C)	117.7427	4.144	3	117.7427	17.173	3	117.1197	13.000	4	117.1197	13.000	4	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:3:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CNO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CNO)	H(NC[6a]C)	115.2510	0.000	1	115.2510	0.000	1	117.1197	13.000	4	117.1197	13.000	4	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[4]C[4]2)(CC3)(H)	C(NC[4]H)(CH3)3	H(NC[4]C)	N(C[4]C[4]2)(CC3)(H)	C(NC[4]H)(CH3)3	H(NC[4]C)	116.7505	1.802	2	116.7505	3.249	2	116.7505	3.249	2	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]C[5,6a]N[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]C[5,6a]N[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	116.7133	0.269	3	116.7133	0.072	3	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]C[5]2)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]C[5]2)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	114.4742	1.810	8	114.4742	3.275	8	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]C[5]N[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]C[5]N[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	116.4555	0.039	2	116.4555	0.002	2	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]N[5,5a]C[5,6])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]N[5,5a]C[5,6])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	119.1040	0.000	1	119.1040	0.000	1	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]N[5,5a]C[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]N[5,5a]C[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	112.9910	0.000	1	112.9910	0.000	1	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]N[5,6a]N[5])(CC3)(H)	C(NC[5]H)(CCHH)(CH3)2	H(NC[5]C)	N(C[5]N[5,6a]N[5])(CC3)(H)	C(NC[5]H)(CCHH)(CH3)2	H(NC[5]C)	117.8220	0.000	1	117.8220	0.000	1	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]N[5]2)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]N[5]2)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	117.3480	1.908	2	117.3480	3.640	2	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]N[5]O[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]N[5]O[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	116.2965	0.981	2	116.2965	0.962	2	115.8025	3.857	20	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	119.8650	0.000	1	119.8650	0.000	1	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a]2)(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a]2)(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	118.5778	4.200	6	118.5778	17.644	6	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C(NC[5a]H)(CCHH)(CH3)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C(NC[5a]H)(CCHH)(CH3)2	H(NC[5a]C)	116.6090	0.000	1	116.6090	0.000	1	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	117.3861	3.811	10	117.3861	14.523	10	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a]O[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a]O[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	117.3273	1.481	3	117.3273	2.193	3	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CCHH)(CH3)2	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CCHH)(CH3)2	H(NC[5a]C)	120.0530	0.000	1	120.0530	0.000	1	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	113.9700	7.685	2	113.9700	59.057	2	117.5740	14.228	24	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]C[5a,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]C[5a,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	114.3770	0.000	1	114.3770	0.000	1	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]C[6,6a]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]C[6,6a]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	115.7537	1.073	3	115.7537	1.152	3	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]C[6]2)(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]C[6]2)(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	117.4550	0.000	1	117.4550	0.000	1	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]C[6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]C[6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	114.4410	0.000	1	114.4410	0.000	1	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]C[6]O[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]C[6]O[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	116.5712	2.079	5	116.5712	4.321	5	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]N[5,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]N[5,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	117.0075	0.193	2	117.0075	0.037	2	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]N[5a,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]N[5a,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	117.2190	0.000	1	117.2190	0.000	1	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]N[6]2)(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]N[6]2)(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	118.7435	3.331	2	118.7435	11.097	2	116.5694	3.540	16	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	108.3770	0.000	1	108.3770	0.000	1	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a,6a]N[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a,6a]N[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	114.1335	0.822	2	114.1335	0.676	2	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)2	H(NC[6a]C)	113.2174	3.905	9	113.2174	15.251	9	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	115.4731	1.361	7	115.4731	1.853	7	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]N[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	115.7810	0.000	1	115.7810	0.000	1	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]N[5a,6a]N[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]N[5a,6a]N[6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	116.7510	0.000	1	116.7510	0.000	1	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]N[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)2	H(NC[6a]C)	117.3228	1.519	6	117.3228	2.306	6	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]N[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]N[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	118.8751	1.713	7	118.8751	2.936	7	115.6620	11.053	34	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	113.0599	1.992	11	113.0599	3.969	11	113.0599	3.969	11	116.0057	9.687	107	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[3]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CC[3]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	119.7210	0.000	1	119.7210	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[3]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	N(CC[3]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	116.3730	0.000	1	116.3730	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[3x4,3x6]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(NCC)	N(CC[3x4,3x6]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(NCC)	115.7330	0.000	1	115.7330	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[4,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[4,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	119.6020	0.000	1	119.6020	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[4]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[4]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.4870	0.000	1	118.4870	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	117.9600	1.324	2	117.9600	1.752	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[4]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[4]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	119.7300	0.000	1	119.7300	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[5,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.8944	1.213	5	118.8944	1.470	5	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.6833	0.454	6	118.6833	0.206	6	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.2380	0.000	1	116.2380	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	116.4240	0.000	1	116.4240	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	119.2673	6.160	3	119.2673	37.946	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	119.2300	4.461	6	119.2300	19.899	6	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	118.2597	1.873	4	118.2597	3.506	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.4130	3.789	7	118.4130	14.359	7	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	112.2440	0.000	1	112.2440	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	115.1380	0.000	1	115.1380	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	115.4550	1.080	2	115.4550	1.167	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	119.2080	0.000	1	119.2080	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	116.8945	3.177	14	116.8945	10.093	14	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	118.8620	1.051	2	118.8620	1.104	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	H(NCC)	117.4951	7.113	8	117.4951	50.592	8	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(NCC)	116.8980	2.541	4	116.8980	6.455	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]Rh)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]Rh)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	114.5695	0.568	2	114.5695	0.322	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]S)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[5]S)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	117.1793	0.147	3	117.1793	0.022	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.8920	0.000	1	118.8920	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[5a]C[5])(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	117.1680	0.000	1	117.1680	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.9220	0.000	1	118.9220	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]C[5])(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[5a]C[5])(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	119.5220	0.000	1	119.5220	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]C[6])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5a]C[6])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.5475	0.398	2	118.5475	0.158	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.7467	1.159	3	116.7467	1.342	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[5a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	115.1840	0.000	1	115.1840	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]H)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[5a]H)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	117.4900	0.000	1	117.4900	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.6375	1.270	35	118.6375	1.613	35	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	119.0420	0.000	1	119.0420	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	118.8740	0.000	1	118.8740	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	119.2570	0.000	1	119.2570	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.9069	1.317	12	118.9069	1.736	12	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	119.1990	0.000	1	119.1990	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CC[5a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	118.2700	0.000	1	118.2700	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]W)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5a]W)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	117.6720	0.000	1	117.6720	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5x3,5x5,20x6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5x3,5x5,20x6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.4540	0.000	1	118.4540	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.4830	0.000	1	116.4830	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[6]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	122.5380	0.000	1	122.5380	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	116.7684	1.612	5	116.7684	2.598	5	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	117.5833	1.899	3	117.5833	3.608	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]C)(CCHH)(H)	C(CHOO)(NCH)(H)2	H(NCC)	N(CC[6]C)(CCHH)(H)	C(CHOO)(NCH)(H)2	H(NCC)	116.9310	0.000	1	116.9310	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CC3)(NCH)(H)2	H(NCC)	119.8793	4.410	3	119.8793	19.447	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	120.8051	3.234	13	120.8051	10.462	13	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	119.0827	5.042	3	119.0827	25.418	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	120.3383	2.750	4	120.3383	7.561	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	118.1653	0.400	3	118.1653	0.160	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	119.6389	3.290	9	119.6389	10.827	9	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	118.3012	1.218	4	118.3012	1.484	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]H)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CC[6]H)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	118.9925	2.104	4	118.9925	4.427	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	118.2000	0.677	4	118.2000	0.459	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.9400	2.877	22	116.9400	8.279	22	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	119.7230	0.000	2	119.7230	0.000	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	119.5280	0.000	1	119.5280	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.5142	4.620	23	118.5142	21.346	23	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	116.6986	6.082	16	116.6986	36.990	16	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	115.7990	1.021	2	115.7990	1.043	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]2)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CC[6a]2)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	117.7960	0.178	3	117.7960	0.032	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	121.5630	0.000	1	121.5630	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	116.0120	0.000	1	116.0120	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	115.9777	2.002	3	115.9777	4.009	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]C[5])(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	117.0255	3.137	2	117.0255	9.843	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	115.7610	0.000	1	115.7610	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C[6])(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6a]C[6])(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	116.6060	0.000	1	116.6060	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	122.6316	3.445	10	122.6316	11.869	10	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	118.2000	0.000	1	118.2000	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	121.0630	2.887	4	121.0630	8.334	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	115.9213	1.452	3	115.9213	2.108	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]N)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CC[6a]N)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	116.2330	0.000	1	116.2330	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]N)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]N)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	117.6550	0.000	1	117.6550	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]N)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CC[6a]N)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	116.7920	0.626	2	116.7920	0.392	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]N)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CC[6a]N)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	117.6985	0.671	2	117.6985	0.450	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CBrCH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CBrCH)(NCH)(H)2	H(NCC)	118.9530	0.000	1	118.9530	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	119.7210	0.000	1	119.7210	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.1883	2.084	112	118.1883	4.342	112	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	119.8175	0.194	2	119.8175	0.038	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	118.8932	0.970	5	118.8932	0.941	5	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	115.2120	0.000	1	115.2120	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[5a]C[6a]C)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[5a]C[6a]C)(NCH)(H)2	H(NCC)	117.7755	0.568	2	117.7755	0.322	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	119.1950	0.000	1	119.1950	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	118.3923	0.290	8	118.3923	0.084	8	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	118.3220	0.000	1	118.3220	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	117.7919	1.950	16	117.7919	3.802	16	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	105.6640	0.000	1	105.6640	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CCdOO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CCdOO)(NCH)(H)2	H(NCC)	119.2530	0.000	1	119.2530	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CClCH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CClCH)(NCH)(H)2	H(NCC)	119.1240	0.366	4	119.1240	0.134	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(NCC)	119.1500	0.000	1	119.1500	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CFHH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CFHH)(NCH)(H)2	H(NCC)	121.1770	0.000	1	121.1770	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.9334	1.347	7	118.9334	1.814	7	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.3208	2.143	163	118.3208	4.593	163	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	117.9289	2.848	58	117.9289	8.111	58	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	H(NCC)	118.7443	0.887	21	118.7443	0.786	21	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(NCC)	118.6595	1.283	2	118.6595	1.647	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CHOO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CHOO)(NCH)(H)2	H(NCC)	118.7630	0.000	1	118.7630	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	118.6978	1.398	5	118.6978	1.954	5	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	118.3293	0.350	4	118.3293	0.123	4	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.2283	1.381	3	117.2283	1.906	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]S)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CC[6a]S)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.0920	0.000	1	118.0920	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	117.4586	0.468	16	117.4586	0.219	16	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]Se)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6a]Se)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	115.9940	0.000	1	115.9940	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CFeSi)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CFeSi)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	112.7560	0.000	1	112.7560	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	118.8880	0.000	1	118.8880	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	119.2870	0.000	1	119.2870	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(NCC)	N(CN[5]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(NCC)	119.1210	0.000	1	119.1210	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CN[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.4520	0.000	1	118.4520	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]S)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CN[5]S)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	117.8900	0.692	3	117.8900	0.479	3	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]Se)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CN[5]Se)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	114.1090	0.000	1	114.1090	0.000	1	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CN[6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	116.5000	1.970	2	116.5000	3.881	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CN[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.0290	1.015	2	117.0290	1.031	2	118.2235	7.180	757	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CHHP)(H)	C(PCCO)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CHHP)(H)	C(PCCO)(NCH)(H)2	H(NCC)	120.9450	0.000	1	120.9450	0.000	1	120.9450	0.000	1	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	S-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	H(NCC)	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	H(NCC)	118.5473	0.662	3	118.5473	0.438	3	118.5473	0.438	3	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[4]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[4]C[4]2)(CCHH)(H)	C(CC[6]HH)(NC[4]H)(H)2	H(NC[4]C)	N(C[4]C[4]2)(CCHH)(H)	C(CC[6]HH)(NC[4]H)(H)2	H(NC[4]C)	118.8650	0.000	1	118.8650	0.000	1	118.8650	0.000	1	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[4a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CCHH)(H)	C(CC[6a]HH)(NC[4a]H)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CCHH)(H)	C(CC[6a]HH)(NC[4a]H)(H)2	H(NC[4a]C)	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[5]C[5,6a]C[5])(CCHH)(H)	C(CN[5]HH)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5,6a]C[5])(CCHH)(H)	C(CN[5]HH)(NC[5]H)(H)2	H(NC[5]C)	117.8970	0.000	1	117.8970	0.000	1	117.7315	0.055	2	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[5]N[5]2)(CCHH)(H)	C(CN[6]HH)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]N[5]2)(CCHH)(H)	C(CN[6]HH)(NC[5]H)(H)2	H(NC[5]C)	117.5660	0.000	1	117.5660	0.000	1	117.7315	0.055	2	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]HH)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]HH)(NC[6]H)(H)2	H(NC[6]C)	117.3377	3.351	3	117.3377	11.230	3	116.9173	6.123	12	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(NC[6]H)(H)2	H(NC[6]C)	117.1615	0.517	2	117.1615	0.267	2	116.9173	6.123	12	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(CC[6a]HH)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(CC[6a]HH)(NC[6]H)(H)2	H(NC[6]C)	116.7793	2.933	6	116.7793	8.602	6	116.9173	6.123	12	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CCHH)(H)	C(CN[6]HH)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CCHH)(H)	C(CN[6]HH)(NC[6]H)(H)2	H(NC[6]C)	115.9960	0.000	1	115.9960	0.000	1	116.9173	6.123	12	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(NC[6]C)	118.5050	0.000	1	118.5050	0.000	1	117.0145	4.443	2	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CC[5]HH)(H)	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CC[5]HH)(H)	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	H(NC[6]C)	115.5240	0.000	1	115.5240	0.000	1	117.0145	4.443	2	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2)(CHHP)(H)	C(PC[6a]2Ag)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2)(CHHP)(H)	C(PC[6a]2Ag)(NC[6]H)(H)2	H(NC[6]C)	118.0270	0.000	1	118.0270	0.000	1	116.6757	6.765	7	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Cu)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Cu)(NC[6]H)(H)2	H(NC[6]C)	118.4835	0.709	2	118.4835	0.503	2	116.6757	6.765	7	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Pd)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Pd)(NC[6]H)(H)2	H(NC[6]C)	114.9047	3.331	3	114.9047	11.097	3	116.6757	6.765	7	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6]N[6]2)(CHHP)(H)	C(PC[6a]2Cu)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]N[6]2)(CHHP)(H)	C(PC[6a]2Cu)(NC[6]H)(H)2	H(NC[6]C)	117.0220	0.000	1	117.0220	0.000	1	116.6757	6.765	7	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	115.4670	0.000	1	115.4670	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	120.2700	0.000	1	120.2700	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(CC[5a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(CC[5a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	114.3570	0.000	1	114.3570	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	119.8860	0.000	1	119.8860	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CO)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CO)(NC[6a]H)(H)2	H(NC[6a]C)	115.1270	0.000	1	115.1270	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	117.7023	1.142	9	117.7023	1.304	9	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	H(NC[6a]C)	117.4310	0.000	1	117.4310	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5]HH)(NC[6a]H)(H)2	H(NC[6a]C)	115.8160	3.787	2	115.8160	14.343	2	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	118.2500	0.000	1	118.2500	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(NC[6a]C)	109.7200	0.000	1	109.7200	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	119.0905	0.777	4	119.0905	0.604	4	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	H(NC[6a]C)	116.5540	0.000	1	116.5540	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(NC[6a]C)	118.3770	0.000	1	118.3770	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(NC[6a]C)	118.7760	0.000	1	118.7760	0.000	1	117.3665	5.587	26	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NC[6a]H)(H)2	H(NC[6a]C)	123.0480	0.000	1	123.0480	0.000	1	120.5350	4.736	3	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CC[3]HH)(H)	C(C[3]C[3]2H)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[3]HH)(H)	C(C[3]C[3]2H)(NC[6a]H)(H)2	H(NC[6a]C)	119.2785	0.009	2	119.2785	0.000	2	120.5350	4.736	3	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	112.4850	0.000	1	112.4850	0.000	1	117.5700	7.734	8	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(NC[6a]C)	117.2820	0.000	1	117.2820	0.000	1	117.5700	7.734	8	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]C[5])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]C[5])(NC[6a]H)(H)2	H(NC[6a]C)	114.3180	0.000	1	114.3180	0.000	1	117.5700	7.734	8	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	117.9590	0.000	1	117.9590	0.000	1	117.5700	7.734	8	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]2H)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]2H)(NC[6a]H)(H)2	H(NC[6a]C)	119.7970	0.322	2	119.7970	0.104	2	117.5700	7.734	8	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]O[5]C)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]O[5]C)(NC[6a]H)(H)2	H(NC[6a]C)	119.4610	0.546	2	119.4610	0.298	2	117.5700	7.734	8	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(NC[6a]C)	117.2620	0.000	1	117.2620	0.000	1	117.8340	3.788	6	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(H)2	H(NC[6a]C)	116.0840	2.387	2	116.0840	5.699	2	117.8340	3.788	6	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(NC[6a]C)	119.1913	0.794	3	119.1913	0.630	3	117.8340	3.788	6	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(PC[6a]2Au)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(PC[6a]2Au)(NC[6a]H)(H)2	H(NC[6a]C)	117.9160	0.000	1	117.9160	0.000	1	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(NC[6a]C)	118.5510	0.293	2	118.5510	0.086	2	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(NC[6a]C)	118.5680	0.000	1	118.5680	0.000	1	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(PC[6a]2O)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(PC[6a]2O)(NC[6a]H)(H)2	H(NC[6a]C)	118.9400	0.000	1	118.9400	0.000	1	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	118.2810	0.000	1	118.2810	0.000	1	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2O)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2O)(NC[6a]H)(H)2	H(NC[6a]C)	119.6377	4.922	3	119.6377	24.224	3	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Pd)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Pd)(NC[6a]H)(H)2	H(NC[6a]C)	123.7950	0.000	1	123.7950	0.000	1	119.3515	8.200	10	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	N[5a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(N[5a]C[5a]2)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NN[5a]H)(H)2	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NN[5a]H)(H)2	H(NN[5a]C)	124.6650	0.000	1	124.6650	0.000	1	124.6650	0.000	1	118.1877	7.127	840	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CH3)(NCH)(CC)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CH3)(NCH)(CC)(H)	H(NCC)	116.1820	0.000	1	116.1820	0.000	1	116.1820	0.000	1	116.1565	0.001	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:N-3:O-2:H-1:	N-3:	N(CC[5a]O)(CCHO)(H)	C(CHHN)(NCH)(OH)(H)	H(NCC)	N(CC[5a]O)(CCHO)(H)	C(CHHN)(NCH)(OH)(H)	H(NCC)	116.1310	0.000	1	116.1310	0.000	1	116.1310	0.000	1	116.1565	0.001	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	118.1270	0.556	2	118.1270	0.309	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	116.7990	0.000	1	116.7990	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	116.1171	3.322	8	116.1171	11.034	8	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	116.5538	0.989	5	116.5538	0.978	5	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	116.0095	2.955	2	116.0095	8.732	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	120.6003	4.490	3	120.6003	20.157	3	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3x6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[3x6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	118.5170	0.000	1	118.5170	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[4,6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[4,6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	119.6432	0.300	4	119.6432	0.090	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[4]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[4]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	118.9860	0.764	2	118.9860	0.583	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[4]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[4]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	119.6740	2.021	3	119.6740	4.083	3	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[4]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[4]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	112.2520	0.000	1	112.2520	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[4]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[4]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	119.5080	0.000	1	119.5080	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]CH)(COO)(NCH)(H)	H(NCC)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]CH)(COO)(NCH)(H)	H(NCC)	121.9910	0.000	1	121.9910	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[5,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	119.8680	0.000	1	119.8680	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]C)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[5]C)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	116.0900	0.000	1	116.0900	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC3)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC3)(CNO)(NCH)(H)	H(NCC)	112.8880	0.000	1	112.8880	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	119.2818	0.861	11	119.2818	0.742	11	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	119.5017	1.875	10	119.5017	3.514	10	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	119.6552	1.257	17	119.6552	1.581	17	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	118.4142	1.786	6	118.4142	3.190	6	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	119.5080	1.286	2	119.5080	1.653	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(NCC)	120.5740	0.584	4	120.5740	0.341	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	119.5138	0.635	4	119.5138	0.403	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	119.2898	2.885	19	119.2898	8.321	19	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	118.9488	0.705	5	118.9488	0.497	5	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	118.8053	1.573	7	118.8053	2.475	7	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	H(NCC)	118.1410	0.680	2	118.1410	0.463	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	118.7472	1.526	16	118.7472	2.329	16	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	117.5782	1.477	5	117.5782	2.180	5	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CHHO)(CNO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CHHO)(CNO)(NCH)(H)	H(NCC)	118.4525	0.704	2	118.4525	0.495	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	120.1695	0.619	2	120.1695	0.383	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	119.4290	0.807	5	119.4290	0.650	5	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	118.9300	0.000	1	118.9300	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	119.9020	0.000	1	119.9020	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	119.5602	1.021	5	119.5602	1.042	5	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	119.0510	0.223	3	119.0510	0.050	3	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	119.0558	0.464	4	119.0558	0.215	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	120.5403	1.971	6	120.5403	3.884	6	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CHH)(NCH)(H)	H(NCC)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CHH)(NCH)(H)	H(NCC)	119.7700	0.000	1	119.7700	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	119.6350	0.000	1	119.6350	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	121.0880	0.000	1	121.0880	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[6,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	119.7280	0.000	1	119.7280	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	121.0080	0.000	1	121.0080	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	118.1430	0.733	2	118.1430	0.537	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	119.5885	0.969	2	119.5885	0.940	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	121.7440	0.000	1	121.7440	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	118.9105	2.696	2	118.9105	7.269	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	119.4038	0.409	4	119.4038	0.167	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	118.9885	0.235	2	118.9885	0.055	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	119.2998	1.470	4	119.2998	2.159	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	118.9503	1.196	3	118.9503	1.430	3	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	117.3770	2.007	4	117.3770	4.028	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	118.7945	1.691	6	118.7945	2.860	6	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	119.4935	0.574	4	119.4935	0.329	4	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]C[5])(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]C[5])(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	117.0290	0.000	1	117.0290	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]C[5])(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]C[5])(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	116.2017	0.203	3	116.2017	0.041	3	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]C[5])(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[6a]C[5])(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	116.2875	0.269	2	116.2875	0.073	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]C[6])(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]C[6])(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	124.5100	1.519	2	124.5100	2.307	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	114.4080	0.000	1	114.4080	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	114.6120	0.000	1	114.6120	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC3)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC3)(COO)(NCH)(H)	H(NCC)	117.5930	0.000	1	117.5930	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	117.9877	1.983	6	117.9877	3.932	6	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	120.1474	5.083	12	120.1474	25.833	12	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CCO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CCO)(NCH)(H)	H(NCC)	118.6780	0.000	1	118.6780	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	117.6979	1.571	14	117.6979	2.469	14	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	117.6773	3.859	23	117.6773	14.889	23	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCOO)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCOO)(COO)(NCH)(H)	H(NCC)	117.2110	0.000	1	117.2110	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	118.5308	1.524	9	118.5308	2.322	9	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	H(NCC)	117.2810	0.000	1	117.2810	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(NCC)	119.0250	0.194	5	119.0250	0.038	5	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	116.3893	0.924	3	116.3893	0.853	3	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	119.4765	2.114	15	119.4765	4.470	15	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(NCC)	119.5615	0.272	2	119.5615	0.074	2	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HS)(COS)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HS)(COS)(NCH)(H)	H(NCC)	122.1870	0.000	1	122.1870	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	118.9315	1.621	16	118.9315	2.628	16	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	118.7592	0.944	23	118.7592	0.892	23	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	119.2569	1.139	7	119.2569	1.297	7	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CHHS)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CHHS)(COO)(NCH)(H)	H(NCC)	111.7040	0.000	1	111.7040	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CN[6]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	N(CN[6]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	119.9080	0.000	1	119.9080	0.000	1	118.7768	5.387	365	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:N-3:N-3:H-1:	N-3:	N(CC[5]O)(CCHN)(H)	C(CCHH)(NCH)2(H)	H(NCC)	N(CC[5]O)(CCHN)(H)	C(CCHH)(NCH)2(H)	H(NCC)	118.4050	0.000	1	118.4050	0.000	1	118.4050	0.000	1	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	P-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCHP)(H)	C(PO3)(CCO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCHP)(H)	C(PO3)(CCO)(NCH)(H)	H(NCC)	116.9260	0.000	1	116.9260	0.000	1	116.9260	0.000	1	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	H(NC[6a]C)	120.1110	0.000	1	120.1110	0.000	1	118.9575	0.418	6	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(NC[6a]C)	118.7517	0.452	3	118.7517	0.204	3	118.9575	0.418	6	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(NC[6a]C)	118.6895	0.279	2	118.6895	0.078	2	118.9575	0.418	6	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	H(NC[6a]C)	119.0460	0.000	1	119.0460	0.000	1	119.0460	0.000	1	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	H(NC[6a]C)	118.3390	0.000	1	118.3390	0.000	1	118.7925	0.411	2	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	H(NC[6a]C)	119.2460	0.000	1	119.2460	0.000	1	118.7925	0.411	2	118.7746	5.245	376	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:3:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	H(NCC)	113.2560	1.500	2	113.2560	2.251	2	113.2560	2.251	2	113.2560	2.251	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[3]-3:C-4:H-1:	C-4:N-3:C-4:H-1:	N-3:	N(C[3]C[3]2)(CCCH)(H)	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	H(NC[3]C)	N(C[3]C[3]2)(CCCH)(H)	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	H(NC[3]C)	118.2250	0.000	2	118.2250	0.000	2	118.2250	0.000	2	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:H-1:	C-4:N-3:C-4:H-1:	N-3:	N(C[5]C[5,6a]C[5])(CCCH)(H)	C(CN[5]HH)(NC[5]H)(CH3)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5])(CCCH)(H)	C(CN[5]HH)(NC[5]H)(CH3)(H)	H(NC[5]C)	117.8410	0.000	1	117.8410	0.000	1	117.8410	0.000	1	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[6]-3:C-4:H-1:	C-4:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2)(CCCH)(H)	C(CC[6a]HO)(NC[6]H)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2)(CCCH)(H)	C(CC[6a]HO)(NC[6]H)(CH3)(H)	H(NC[6]C)	121.7730	1.141	2	121.7730	1.302	2	121.7730	1.302	2	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	H(NC[6a]C)	110.8730	0.000	1	110.8730	0.000	1	110.8730	0.000	1	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:P-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCHP)(H)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHP)(H)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	116.4440	0.887	2	116.4440	0.786	2	116.4440	0.786	2	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	117.3270	0.000	1	117.3270	0.000	1	117.3270	0.000	1	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	H(NC[6a]C)	118.8650	0.000	1	118.8650	0.000	1	118.8650	0.000	1	117.7790	9.671	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:3:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	H(NC[6a]C)	114.7700	0.000	1	114.7700	0.000	1	114.7700	0.000	1	114.7700	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:4:	3:	C[6a]-3:C-4:H-1:	C[6]-4:N-3:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC[6]CC)(H)	C(C[6]C[6,6a]C[6]H)(NC[6a]H)(CH3)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]CC)(H)	C(C[6]C[6,6a]C[6]H)(NC[6a]H)(CH3)2	H(NC[6a]C)	119.6570	0.000	1	119.6570	0.000	1	119.6570	0.000	1	119.6570	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	B-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(BC[5]N)(CCCH)(H)	C(CH3)2(NBH)(H)	H(NBC)	N(BC[5]N)(CCCH)(H)	C(CH3)2(NBH)(H)	H(NBC)	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[3,4,5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[3,4,5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	121.1402	1.193	4	121.1402	1.423	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	116.3320	1.380	2	116.3320	1.905	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.2957	3.470	3	117.2957	12.038	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	111.2497	4.010	3	111.2497	16.077	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[4,6]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	N(CC[4,6]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	118.3880	0.472	2	118.3880	0.223	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	119.3180	0.000	1	119.3180	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	118.1840	0.000	1	118.1840	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	H(NCC)	118.2870	0.000	1	118.2870	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CC3)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CC3)(NCH)(H)	H(NCC)	119.9040	0.000	1	119.9040	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	117.6180	0.000	1	117.6180	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[6a]2O)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[6a]2O)(CCHH)(NCH)(H)	H(NCC)	115.1310	2.025	3	115.1310	4.099	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	H(NCC)	125.7020	0.000	1	125.7020	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CClHH)(CCCH)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CClHH)(CCCH)(NCH)(H)	H(NCC)	118.7500	0.000	1	118.7500	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	119.1788	0.657	4	119.1788	0.431	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[5a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.6492	0.129	4	118.6492	0.017	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	110.7069	5.348	12	110.7069	28.603	12	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CBrHH)(CCCH)(NCH)(H)	H(NCC)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CBrHH)(CCCH)(NCH)(H)	H(NCC)	116.0750	0.000	1	116.0750	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	115.8505	1.554	2	115.8505	2.413	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CClHH)(NCH)(H)	H(NCC)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CClHH)(NCH)(H)	H(NCC)	113.7373	2.219	3	113.7373	4.922	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6,6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6,6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.7257	0.061	3	118.7257	0.004	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CCCO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CCCO)(NCH)(H)	H(NCC)	123.3600	0.000	1	123.3600	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	120.6690	3.154	3	120.6690	9.947	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(NCC)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(NCC)	115.4530	2.899	4	115.4530	8.406	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CF3)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CF3)(NCH)(H)	H(NCC)	119.0438	0.552	4	119.0438	0.304	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	121.2420	0.000	1	121.2420	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CCHN)(CH3)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CCHN)(CH3)(NCH)(H)	H(NCC)	118.1990	0.000	1	118.1990	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.1967	0.074	3	118.1967	0.005	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CC[6]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	117.6790	0.000	1	117.6790	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]C)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]C)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	114.4300	0.000	1	114.4300	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]C)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6a]C)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	115.7510	0.093	2	115.7510	0.009	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.3305	2.603	8	117.3305	6.778	8	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]N)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]N)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	116.6670	0.000	1	116.6670	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	119.5050	1.242	2	119.5050	1.542	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CC3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CC3)(NCH)(H)	H(NCC)	115.6245	0.793	2	115.6245	0.628	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CCHH)(NCH)(H)	H(NCC)	118.3520	0.000	1	118.3520	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CH3)(NCH)(H)	H(NCC)	118.4070	0.868	3	118.4070	0.753	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	118.1820	0.000	1	118.1820	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	117.3400	0.000	1	117.3400	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	H(NCC)	118.4455	2.463	4	118.4455	6.069	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	118.3890	0.436	2	118.3890	0.190	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCHH)2(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCHH)2(NCH)(H)	H(NCC)	118.8610	0.240	4	118.8610	0.058	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[5]HH)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[5]HH)(CCHH)(NCH)(H)	H(NCC)	118.8560	0.000	1	118.8560	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(NCC)	118.4450	1.475	4	118.4450	2.177	4	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	118.2230	0.426	2	118.2230	0.181	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(NCC)	116.5450	0.000	1	116.5450	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	H(NCC)	119.7030	0.000	1	119.7030	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	H(NCC)	111.6960	0.000	1	111.6960	0.000	1	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.5084	1.645	5	117.5084	2.706	5	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	120.2887	3.129	3	120.2887	9.792	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CN[5]CH)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CN[5]CH)(CCHH)(NCH)(H)	H(NCC)	117.9020	0.621	2	117.9020	0.385	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CN[5]Pd)(CCCH)(H)	C(CHHO)(CC3)(NCH)(H)	H(NCC)	N(CN[5]Pd)(CCCH)(H)	C(CHHO)(CC3)(NCH)(H)	H(NCC)	114.3425	6.362	2	114.3425	40.473	2	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	119.5497	0.117	3	119.5497	0.014	3	117.1718	13.629	128	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(CC[6a]O)(CCHP)(H)	C(CH3)(PO3)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCHP)(H)	C(CH3)(PO3)(NCH)(H)	H(NCC)	119.3890	0.000	1	119.3890	0.000	1	119.3890	0.000	1	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	N-3:	N(C[5]N[5]O[5])(CC[3]2H)(H)	C(C[3]C[3]2H)2(NC[5]H)(H)	H(NC[5]C)	N(C[5]N[5]O[5])(CC[3]2H)(H)	C(C[3]C[3]2H)2(NC[5]H)(H)	H(NC[5]C)	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	117.1983	13.490	131	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC[5]O)(CC3)(H)	C(CHHO)(CH3)(NCH)(CN)	H(NCC)	N(CC[5]O)(CC3)(H)	C(CHHO)(CH3)(NCH)(CN)	H(NCC)	119.0060	0.163	3	119.0060	0.026	3	116.7559	7.673	8	116.7559	7.673	8	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC[5a]O)(CC3)(H)	C(CCCH)(CH3)(NCH)(CN)	H(NCC)	N(CC[5a]O)(CC3)(H)	C(CCCH)(CH3)(NCH)(CN)	H(NCC)	115.2250	0.000	1	115.2250	0.000	1	116.7559	7.673	8	116.7559	7.673	8	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC[5a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	H(NCC)	N(CC[5a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	H(NCC)	118.3140	0.000	1	118.3140	0.000	1	116.7559	7.673	8	116.7559	7.673	8	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)(NCH)(CN)	H(NCC)	113.2390	0.000	1	113.2390	0.000	1	116.7559	7.673	8	116.7559	7.673	8	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CC)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CC)	H(NCC)	117.9550	0.000	1	117.9550	0.000	1	116.7559	7.673	8	116.7559	7.673	8	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CN)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CH3)2(NCH)(CN)	H(NCC)	112.2960	0.000	1	112.2960	0.000	1	116.7559	7.673	8	116.7559	7.673	8	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[5]O)(CC3)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	H(NCC)	N(CC[5]O)(CC3)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	H(NCC)	118.6650	0.382	2	118.6650	0.146	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	118.1114	0.934	27	118.1114	0.871	27	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	H(NCC)	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	H(NCC)	118.7143	0.575	3	118.7143	0.330	3	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[5]S)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC[5]S)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	116.6465	0.206	2	116.6465	0.042	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC[6]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	119.0940	0.840	2	119.0940	0.706	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CC[6]HH)(CHHO)(COO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CC[6]HH)(CHHO)(COO)(NCH)	H(NCC)	118.8840	0.091	2	118.8840	0.008	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	H(NCC)	119.7090	1.170	2	119.7090	1.368	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	H(NCC)	114.0350	0.000	1	114.0350	0.000	1	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(NCH)	H(NCC)	117.1020	4.298	2	117.1020	18.471	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(NCH)	H(NCC)	113.5490	1.523	3	113.5490	2.319	3	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	118.8265	0.459	6	118.8265	0.211	6	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	H(NCC)	117.9515	3.716	10	117.9515	13.810	10	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)(COO)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)(COO)(NCH)	H(NCC)	117.9140	0.013	2	117.9140	0.000	2	117.9428	4.301	64	117.9428	4.301	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	B-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(BC[5]N)(CC3)(H)	C(CH3)3(NBH)	H(NBC)	N(BC[5]N)(CC3)(H)	C(CH3)3(NBH)	H(NBC)	112.6506	2.130	9	112.6506	4.538	9	112.5978	3.455	12	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	B-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(BC[6a]C)(CC3)(H)	C(CH3)3(NBH)	H(NBC)	N(BC[6a]C)(CC3)(H)	C(CH3)3(NBH)	H(NBC)	112.4397	0.894	3	112.4397	0.798	3	112.5978	3.455	12	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[3,4,5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[3,4,5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.4522	1.555	4	117.4522	2.418	4	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[3]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[3]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.2563	0.564	3	117.2563	0.318	3	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[4]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[4]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	116.3250	0.000	1	116.3250	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5,5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5,5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	115.0310	0.000	1	115.0310	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5,6]N)(CC3)(H)	C(CC[6a]HH)(CH3)2(NCH)	H(NCC)	N(CC[5,6]N)(CC3)(H)	C(CC[6a]HH)(CH3)2(NCH)	H(NCC)	111.6020	1.154	3	111.6020	1.331	3	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5,6]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5,6]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	112.9445	0.722	2	112.9445	0.521	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5,6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	116.7813	1.085	3	116.7813	1.178	3	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5]H)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	114.5650	5.129	3	114.5650	26.310	3	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CC[5]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	116.9630	0.000	1	116.9630	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	116.9404	0.929	30	116.9404	0.862	30	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5a]H)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5a]H)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	116.5950	0.809	2	116.5950	0.654	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5a]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5a]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	116.6585	0.230	2	116.6585	0.053	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.3266	0.986	5	117.3266	0.973	5	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6,6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6,6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.8470	0.000	1	117.8470	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]C)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6]C)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	112.8150	0.000	1	112.8150	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]H)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6]H)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	119.9545	4.139	2	119.9545	17.129	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]H)(CC3)(H)	C(CHHO)2(CH3)(NCH)	H(NCC)	N(CC[6]H)(CC3)(H)	C(CHHO)2(CH3)(NCH)	H(NCC)	120.2690	0.000	1	120.2690	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]H)(CC3)(H)	C(CHHO)3(NCH)	H(NCC)	N(CC[6]H)(CC3)(H)	C(CHHO)3(NCH)	H(NCC)	117.4485	2.118	17	117.4485	4.488	17	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.1962	1.599	28	117.1962	2.555	28	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6]S)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6]S)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	113.0240	0.850	2	113.0240	0.722	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]2)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]2)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	108.3245	2.091	2	108.3245	4.372	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	114.0853	2.306	7	114.0853	5.317	7	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]N[4])(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]N[4])(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.5310	0.000	1	117.5310	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CCCN)(CH3)2(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CCCN)(CH3)2(NCH)	H(NCC)	122.0730	0.000	1	122.0730	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	115.6500	0.000	1	115.6500	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CCHH)2(CH3)(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CCHH)2(CH3)(NCH)	H(NCC)	117.9095	0.517	2	117.9095	0.267	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	116.3123	1.727	30	116.3123	2.983	30	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	116.4505	1.138	2	116.4505	1.294	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]O)(CC3)(H)	C(CHHO)3(NCH)	H(NCC)	N(CC[6a]O)(CC3)(H)	C(CHHO)3(NCH)	H(NCC)	116.5475	0.414	2	116.5475	0.171	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]Pd)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]Pd)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	113.3280	0.000	1	113.3280	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]S)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]S)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	114.8380	0.977	2	114.8380	0.955	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CMoC)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CMoC)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	114.2510	0.000	1	114.2510	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CN[5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CN[5]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.4940	0.000	1	117.4940	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CN[5]Se)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CN[5]Se)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	110.2930	0.000	1	110.2930	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CN[5a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CN[5a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	118.0140	0.091	3	118.0140	0.008	3	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CN[6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CN[6]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	115.5150	0.000	1	115.5150	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CPdN)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CPdN)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	114.8755	0.343	2	114.8755	0.118	2	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CSeN)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CSeN)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	113.7660	0.000	1	113.7660	0.000	1	116.4208	5.257	173	116.1728	6.012	185	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(COO)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(COO)(NHH)(H)2	H(NCH)	120.0052	0.031	4	120.0052	0.001	4	120.0052	0.001	4	119.9938	0.001	12	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(NHH)(H)2	H(NCH)	N(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(NHH)(H)2	H(NCH)	119.9881	0.038	8	119.9881	0.001	8	119.9881	0.001	8	119.9938	0.001	12	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CCHH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CCHH)(NHH)(H)2	H(NCH)	119.9910	0.281	2	119.9910	0.079	2	120.0046	0.007	64	120.0046	0.007	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CHHN)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CHHN)(NHH)(H)2	H(NCH)	120.0043	0.077	57	120.0043	0.006	57	120.0046	0.007	64	120.0046	0.007	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CHHO)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CHHO)(NHH)(H)2	H(NCH)	119.9940	0.129	2	119.9940	0.017	2	120.0046	0.007	64	120.0046	0.007	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CHHS)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CHHS)(NHH)(H)2	H(NCH)	119.9970	0.000	1	119.9970	0.000	1	120.0046	0.007	64	120.0046	0.007	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CN[6]HH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CN[6]HH)(NHH)(H)2	H(NCH)	120.0410	0.044	2	120.0410	0.002	2	120.0046	0.007	64	120.0046	0.007	64	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	H(NCH)	119.9883	0.023	3	119.9883	0.001	3	120.0101	0.001	9	120.0101	0.001	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[5]HH)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[5]HH)(COO)(NHH)(H)	H(NCH)	120.0245	0.013	2	120.0245	0.000	2	120.0101	0.001	9	120.0101	0.001	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[5a]HH)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[5a]HH)(COO)(NHH)(H)	H(NCH)	120.0070	0.016	2	120.0070	0.000	2	120.0101	0.001	9	120.0101	0.001	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]CH)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]CH)(COO)(NHH)(H)	H(NCH)	120.0315	0.026	2	120.0315	0.001	2	120.0101	0.001	9	120.0101	0.001	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CHHN)(CH3)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CHHN)(CH3)(NHH)(H)	H(NCH)	120.0255	0.006	2	120.0255	0.000	2	120.0255	0.000	2	120.0255	0.000	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:2:1:	3:3:1:1:	3:	C-4:C-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	121.5720	0.000	1	121.5720	0.000	1	121.5720	0.000	1	120.9370	0.806	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(NCN)	N(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(NCN)	120.3020	0.000	1	120.3020	0.000	1	120.3020	0.000	1	120.9370	0.806	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:2:1:	3:3:3:1:	3:	C-4:N-2:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(NC[5a])(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NC[5a])(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(NCN)	120.6080	0.000	1	120.6080	0.000	1	120.6080	0.000	1	120.6080	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:2:1:	3:4:3:1:	3:	C-4:O-2:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	H(NCO)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	H(NCO)	126.2865	0.207	2	126.2865	0.043	2	126.2865	0.043	2	126.2865	0.043	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:2:1:	3:4:4:3:	3:	C-4:O-2:H-1:	C-3:C-4:C-4:N-3:	N-3:	N(CC3)(OC)(H)	C(CC[6a]N)(CH3)2(NHO)	H(NCO)	N(CC3)(OC)(H)	C(CC[6a]N)(CH3)2(NHO)	H(NCO)	125.2140	0.000	1	125.2140	0.000	1	125.2140	0.000	1	125.2140	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:2:1:	4:4:3:1:	3:	C-4:N-2:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(NC)(H)	C(CH3)2(NHN)(H)	H(NCN)	N(CCCH)(NC)(H)	C(CH3)2(NHN)(H)	H(NCN)	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:F-1:F-1:F-1:	N-3:	N(CF3)(CHO)(H)	C(NCH)(F)3	H(NCC)	N(CF3)(CHO)(H)	C(NCH)(F)3	H(NCC)	114.7270	0.000	1	114.7270	0.000	1	114.7270	0.000	1	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCC)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CCC)(H)	C(NCH)(H)3	H(NCC)	118.2185	1.538	6	118.2185	2.364	6	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCH)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CCH)(H)	C(NCH)(H)3	H(NCC)	117.7900	0.410	2	117.7900	0.168	2	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCN)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CCN)(H)	C(NCH)(H)3	H(NCC)	115.5298	1.815	5	115.5298	3.294	5	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCO)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CCO)(H)	C(NCH)(H)3	H(NCC)	118.5827	1.946	133	118.5827	3.788	133	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CCS)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CCS)(H)	C(NCH)(H)3	H(NCC)	117.7041	2.815	8	117.7041	7.926	8	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CHO)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CHO)(H)	C(NCH)(H)3	H(NCC)	118.8683	0.863	27	118.8683	0.745	27	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CNN)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CNN)(H)	C(NCH)(H)3	H(NCC)	118.2295	1.321	12	118.2295	1.744	12	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CNO)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CNO)(H)	C(NCH)(H)3	H(NCC)	118.8124	1.429	49	118.8124	2.043	49	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CNS)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CNS)(H)	C(NCH)(H)3	H(NCC)	118.1268	2.347	232	118.1268	5.507	232	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(COO)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(COO)(H)	C(NCH)(H)3	H(NCC)	119.4291	0.440	12	119.4291	0.194	12	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(COS)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(COS)(H)	C(NCH)(H)3	H(NCC)	118.7020	2.048	2	118.7020	4.193	2	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CSS)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CSS)(H)	C(NCH)(H)3	H(NCC)	118.0300	0.020	2	118.0300	0.000	2	118.3627	4.275	490	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(NNO)(H)	C(NHN)(H)3	H(NCN)	N(CH3)(NNO)(H)	C(NHN)(H)3	H(NCN)	121.8930	0.000	1	121.8930	0.000	1	121.8930	0.000	1	118.3625	4.310	492	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	H(NCC)	118.7097	1.747	12	118.7097	3.051	12	118.8046	2.167	17	118.9409	2.375	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(NCH)(CC)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(NCH)(CC)(H)2	H(NCC)	118.8618	0.239	4	118.8618	0.057	4	118.8046	2.167	17	118.9409	2.375	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(NCH)(CN)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(NCH)(CN)(H)2	H(NCC)	119.7140	0.000	1	119.7140	0.000	1	118.8046	2.167	17	118.9409	2.375	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	N-3:O-2:H-1:H-1:	N-3:	N(CHHO)(CCO)(H)	C(NCH)(OH)(H)2	H(NCC)	N(CHHO)(CCO)(H)	C(NCH)(OH)(H)2	H(NCC)	121.2590	0.000	1	121.2590	0.000	1	121.2590	0.000	1	118.9409	2.375	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:2:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:S-2:N-3:H-1:	N-3:	N(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	H(NCC)	N(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	H(NCC)	117.9700	0.000	1	117.9700	0.000	1	117.9700	0.000	1	117.9700	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:2:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:S-2:C-4:N-3:	N-3:	N(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	H(NCC)	N(CC[6a]CS)(COO)(H)	C(C[6a]C[6a]2)(SC[6a])(CF3)(NCH)	H(NCC)	116.8320	0.000	1	116.8320	0.000	1	116.8320	0.000	1	116.8320	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CNO)(NCH)(H)2	H(NCC)	116.9403	0.178	3	116.9403	0.032	3	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCC)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCC)(NCH)(H)2	H(NCC)	118.5380	0.000	1	118.5380	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	H(NCC)	117.9139	7.792	8	117.9139	60.718	8	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCI)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCI)(NCH)(H)2	H(NCC)	118.4510	0.000	2	118.4510	0.000	2	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	H(NCC)	118.6320	0.000	1	118.6320	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	H(NCC)	120.3693	0.630	3	120.3693	0.396	3	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	H(NCC)	119.3344	1.807	86	119.3344	3.265	86	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CNS)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CNS)(NCH)(H)2	H(NCC)	118.9610	0.221	2	118.9610	0.049	2	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[5]O)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[5]O)(NCH)(H)2	H(NCC)	119.0740	0.000	1	119.0740	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[6]O)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[6]O)(NCH)(H)2	H(NCC)	119.4905	0.725	2	119.4905	0.525	2	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	H(NCC)	119.0645	1.324	93	119.0645	1.752	93	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CHO)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(CHO)(H)	C(COO)(NCH)(H)2	H(NCC)	118.2240	0.000	1	118.2240	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	H(NCC)	117.5560	1.198	3	117.5560	1.435	3	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCH)(NCH)(H)2	H(NCC)	119.6310	0.000	1	119.6310	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CNO)(NCH)(H)2	H(NCC)	118.8110	0.000	1	118.8110	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	H(NCC)	119.3580	0.795	3	119.3580	0.632	3	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	H(NCC)	118.3040	1.191	9	118.3040	1.419	9	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	H(NCC)	118.1962	1.986	9	118.1962	3.943	9	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCF)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCF)(NCH)(H)2	H(NCC)	119.4580	0.000	1	119.4580	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCH)(NCH)(H)2	H(NCC)	118.7297	0.942	4	118.7297	0.887	4	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[5a]O)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[5a]O)(NCH)(H)2	H(NCC)	114.2430	0.000	1	114.2430	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	H(NCC)	119.7062	1.541	46	119.7062	2.376	46	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CN[5]O)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CN[5]O)(NCH)(H)2	H(NCC)	119.5103	1.049	3	119.5103	1.100	3	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CN[6]O)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CN[6]O)(NCH)(H)2	H(NCC)	119.1960	0.000	1	119.1960	0.000	1	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	H(NCC)	119.7465	0.943	2	119.7465	0.888	2	119.1264	3.935	287	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]N[5])(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]N[5])(NCH)(H)2	H(NCC)	119.7670	0.000	1	119.7670	0.000	1	118.5507	2.200	13	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]O[5])(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]O[5])(NCH)(H)2	H(NCC)	115.7870	0.000	1	115.7870	0.000	1	118.5507	2.200	13	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	H(NCC)	118.7099	1.455	9	118.7099	2.116	9	118.5507	2.200	13	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2)(NCH)(H)2	H(NCC)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2)(NCH)(H)2	H(NCC)	118.6080	0.341	2	118.6080	0.116	2	118.5507	2.200	13	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCN)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCN)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	116.5400	0.000	1	116.5400	0.000	1	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	118.9936	0.509	5	118.9936	0.259	5	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	118.3730	0.670	5	118.3730	0.448	5	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	118.9150	0.000	1	118.9150	0.000	1	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[5]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[5]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	117.1480	0.000	1	117.1480	0.000	1	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	119.0210	0.000	1	119.0210	0.000	1	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	118.9380	0.625	2	118.9380	0.391	2	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6]H)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6]H)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	118.1940	0.000	2	118.1940	0.000	2	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	119.2883	0.681	11	119.2883	0.463	11	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	120.1275	2.706	2	120.1275	7.323	2	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	H(NCC)	117.9226	0.417	12	117.9226	0.174	12	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	118.4110	0.000	1	118.4110	0.000	1	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	117.7952	0.519	4	117.7952	0.270	4	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	119.3035	1.568	2	119.3035	2.458	2	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	119.8545	0.170	2	119.8545	0.029	2	118.6178	0.995	52	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	118.7824	0.543	10	118.7824	0.295	10	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	117.5916	2.038	7	117.5916	4.152	7	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	121.4800	0.000	1	121.4800	0.000	1	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	119.9600	6.967	3	119.9600	48.535	3	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	119.5943	0.495	3	119.5943	0.245	3	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	118.5595	0.220	2	118.5595	0.048	2	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	117.9560	1.534	7	117.9560	2.354	7	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNN)(H)	C(C[6]N[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNN)(H)	C(C[6]N[6]2)(NCH)(H)2	H(NCC)	117.7620	0.424	2	117.7620	0.180	2	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	118.9881	0.793	25	118.9881	0.629	25	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(NCC)	118.6532	1.328	6	118.6532	1.765	6	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	117.2215	0.404	2	117.2215	0.163	2	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	120.1680	0.000	1	120.1680	0.000	1	118.7054	2.962	69	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.5852	0.957	14	117.5852	0.915	14	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	116.4750	0.000	1	116.4750	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.1391	0.955	7	119.1391	0.912	7	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	118.6953	0.300	4	118.6953	0.090	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	116.7550	1.025	2	116.7550	1.051	2	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	118.8637	0.690	4	118.8637	0.477	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	118.3880	0.349	2	118.3880	0.122	2	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.3809	2.555	165	118.3809	6.530	165	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	117.9863	1.140	9	117.9863	1.299	9	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.2260	2.184	5	119.2260	4.772	5	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	112.1500	0.000	1	112.1500	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.3235	2.017	4	117.3235	4.069	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[4]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[4]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.8930	0.000	1	118.8930	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.3140	0.394	3	118.3140	0.155	3	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.6790	0.000	1	118.6790	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	118.5283	0.897	3	118.5283	0.804	3	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.4835	2.042	21	118.4835	4.168	21	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	119.1215	0.938	6	119.1215	0.880	6	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5a]N)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5a]N)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.4030	0.000	1	117.4030	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.0108	0.531	11	119.0108	0.282	11	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	119.0875	1.304	6	119.0875	1.701	6	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	113.1960	1.271	4	113.1960	1.615	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.3860	0.835	3	117.3860	0.697	3	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	118.2697	1.016	3	118.2697	1.033	3	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.9806	1.036	7	118.9806	1.073	7	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	118.1000	0.011	2	118.1000	0.000	2	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.8452	1.468	25	119.8452	2.156	25	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.1107	0.705	4	117.1107	0.497	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.8084	4.813	8	118.8084	23.164	8	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	114.4340	0.000	1	114.4340	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	120.2579	1.303	11	120.2579	1.698	11	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	119.3490	0.333	7	119.3490	0.111	7	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.6039	3.130	133	118.6039	9.799	133	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	118.4059	1.723	27	118.4059	2.970	27	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.0187	5.468	4	119.0187	29.897	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CFeO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CFeO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.7760	0.000	1	119.7760	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CHN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CHN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.6110	0.000	1	117.6110	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.2432	1.797	5	119.2432	3.231	5	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CHS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CHS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.6040	0.000	1	119.6040	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CIrO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CIrO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.2810	0.000	1	118.2810	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.3234	2.716	8	118.3234	7.376	8	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	116.5517	2.624	4	116.5517	6.888	4	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	119.7520	0.354	2	119.7520	0.125	2	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.2842	2.260	39	119.2842	5.107	39	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	118.7684	1.600	7	118.7684	2.561	7	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	117.8539	1.234	28	117.8539	1.522	28	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	116.9591	1.513	7	116.9591	2.289	7	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	118.1440	0.516	2	118.1440	0.266	2	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CN[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CN[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	114.5120	0.000	1	114.5120	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	120.2130	0.000	1	120.2130	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.0942	0.540	5	119.0942	0.292	5	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(COS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(COS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	121.2090	0.000	1	121.2090	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	119.1220	0.000	1	119.1220	0.000	1	118.5250	5.957	625	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(CCO)(H)	C(NCH)2(H)2	H(NCC)	N(CHHN)(CCO)(H)	C(NCH)2(H)2	H(NCC)	118.9205	0.100	2	118.9205	0.010	2	118.0360	4.279	9	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(CCO)(H)	C(NC[6a]2)(NCH)(H)2	H(NCC)	N(CHHN)(CCO)(H)	C(NC[6a]2)(NCH)(H)2	H(NCC)	120.0330	1.597	2	120.0330	2.549	2	118.0360	4.279	9	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(CCO)(H)	C(NC[6a]C)(NCH)(H)2	H(NCC)	N(CHHN)(CCO)(H)	C(NC[6a]C)(NCH)(H)2	H(NCC)	118.2755	2.601	2	118.2755	6.768	2	118.0360	4.279	9	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	H(NCC)	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	H(NCC)	115.9553	1.063	3	115.9553	1.130	3	118.0360	4.279	9	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:N-3:H-1:H-1:	N-3:	N(CN[6]HH)(CC[6a]O)(H)	C(N[6]C[6]2)(NCH)(H)2	H(NCC)	N(CN[6]HH)(CC[6a]O)(H)	C(N[6]C[6]2)(NCH)(H)2	H(NCC)	119.6230	0.897	2	119.6230	0.804	2	119.6230	0.804	2	118.7028	4.956	1057	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	H(NCC)	119.0653	2.023	3	119.0653	4.094	3	119.0653	4.094	3	118.4246	2.713	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(NCC)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(NCC)	116.2940	0.000	1	116.2940	0.000	1	117.4573	1.546	3	118.4246	2.713	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	H(NCC)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	H(NCC)	117.3100	0.000	1	117.3100	0.000	1	117.4573	1.546	3	118.4246	2.713	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:	N(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(NCC)	N(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(NCC)	118.7680	0.000	1	118.7680	0.000	1	117.4573	1.546	3	118.4246	2.713	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:S-2:H-1:	N-3:	N(CC[6a]HS)(COO)(H)	C(C[6a]C[6a]2)(NCH)(SC)(H)	H(NCC)	N(CC[6a]HS)(COO)(H)	C(C[6a]C[6a]2)(NCH)(SC)(H)	H(NCC)	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	118.4246	2.713	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	H(NCC)	118.1700	1.726	3	118.1700	2.978	3	118.6730	2.997	4	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	H(NCC)	120.1820	0.000	1	120.1820	0.000	1	118.6730	2.997	4	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	116.3620	0.000	1	116.3620	0.000	1	117.7630	1.557	3	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	118.1720	0.000	1	118.1720	0.000	1	117.7630	1.557	3	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	118.7550	0.000	1	118.7550	0.000	1	117.7630	1.557	3	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6]-3:C[6]-3:N-3:H-1:	N-3:	N(CC[6]2H)(CCO)(H)	C(C[6]C[6]N[6])2(NCH)(H)	H(NCC)	N(CC[6]2H)(CCO)(H)	C(C[6]C[6]N[6])2(NCH)(H)	H(NCC)	119.9200	0.000	1	119.9200	0.000	1	117.7682	4.330	4	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6]-3:C[6]-3:N-3:H-1:	N-3:	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	H(NCC)	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	H(NCC)	117.0510	1.846	3	117.0510	3.408	3	117.7682	4.330	4	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	117.2440	0.000	1	117.2440	0.000	1	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(NCC)	119.6385	0.680	2	119.6385	0.462	2	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	119.3127	0.591	4	119.3127	0.350	4	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	119.3012	0.578	6	119.3012	0.334	6	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	H(NCC)	120.1600	0.141	2	120.1600	0.020	2	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	120.0035	0.808	6	120.0035	0.653	6	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(NCC)	119.9660	1.387	4	119.9660	1.923	4	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	118.5430	0.921	2	118.5430	0.848	2	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(NCC)	121.5025	0.900	2	121.5025	0.810	2	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	120.0063	0.932	3	120.0063	0.868	3	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	H(NCC)	120.5060	0.000	1	120.5060	0.000	1	119.7091	1.081	33	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-3:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)(H)	H(NCC)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)(H)	H(NCC)	118.4820	1.211	2	118.4820	1.465	2	118.4820	1.465	2	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	114.1000	0.000	1	114.1000	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.9130	0.000	1	119.9130	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	117.8121	0.810	8	117.8121	0.656	8	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	119.7950	0.752	10	119.7950	0.566	10	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[5]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[5]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	119.0005	0.981	2	119.0005	0.962	2	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6]H)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6]H)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	119.7805	0.668	2	119.7805	0.447	2	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	115.2740	0.000	1	115.2740	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6]S)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6]S)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	119.9380	0.000	1	119.9380	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]N)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]N)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	122.6810	0.000	1	122.6810	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	115.9120	0.000	1	115.9120	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CHO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CHO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	118.5687	0.362	3	118.5687	0.131	3	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	116.5170	0.000	1	116.5170	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	117.0460	0.000	1	117.0460	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CPdN)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CPdN)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	116.8170	0.000	1	116.8170	0.000	1	118.5857	3.101	34	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(CC[6a]HN)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(NCC)	N(CC[6a]HN)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(NCC)	119.1120	0.000	1	119.1120	0.000	1	119.4815	0.273	2	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(CC[6a]HN)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(NCC)	N(CC[6a]HN)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(NCC)	119.8510	0.000	1	119.8510	0.000	1	119.4815	0.273	2	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N[5]-3:N-3:H-1:	N-3:	N(CC[6a]N[5]H)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(NCC)	N(CC[6a]N[5]H)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(NCC)	119.6170	0.000	1	119.6170	0.000	1	118.0870	5.535	3	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N[5]-3:N-3:H-1:	N-3:	N(CC[6a]N[5]H)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(NCC)	N(CC[6a]N[5]H)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(NCC)	117.3220	2.749	2	117.3220	7.558	2	118.0870	5.535	3	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N[6]-3:N-3:H-1:	N-3:	N(CC[6a]N[6]H)(CNO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCH)(H)	H(NCC)	N(CC[6a]N[6]H)(CNO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCH)(H)	H(NCC)	117.5010	1.274	2	117.5010	1.624	2	117.5010	1.624	2	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	N-3:C-3:N-3:H-1:	N-3:	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	H(NCC)	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	H(NCC)	118.5010	0.000	1	118.5010	0.000	1	118.5010	0.000	1	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	115.8560	0.000	1	115.8560	0.000	1	117.7429	1.597	7	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	117.5250	0.000	1	117.5250	0.000	1	117.7429	1.597	7	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	118.0850	0.000	1	118.0850	0.000	1	117.7429	1.597	7	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	119.1710	0.318	2	119.1710	0.101	2	117.7429	1.597	7	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	117.1960	1.038	2	117.1960	1.078	2	117.7429	1.597	7	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[5a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	H(NC[6a]C)	117.1920	0.000	1	117.1920	0.000	1	117.1920	0.000	1	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[6]-3:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(NC[6a]C)	115.5785	9.448	2	115.5785	89.258	2	115.5785	89.258	2	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:N[5]-3:N-3:H-1:	N-3:	N(CC[6a]N[5]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]H)(H)	H(NC[6a]C)	116.7330	0.000	1	116.7330	0.000	1	116.7330	0.000	1	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(NCS)	121.0820	0.000	1	121.0820	0.000	1	121.0820	0.000	1	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	118.0585	10.146	2	118.0585	102.947	2	118.0585	102.947	2	118.7406	4.576	102	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CC[5a]H)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CC[5a]H)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	115.5380	0.000	1	115.5380	0.000	1	116.3667	9.533	29	116.3367	8.969	31	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CC[6]O)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CC[6]O)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	119.0340	0.000	1	119.0340	0.000	1	116.3667	9.533	29	116.3367	8.969	31	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	116.4754	3.617	14	116.4754	13.083	14	116.3667	9.533	29	116.3367	8.969	31	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])3(NCH)	H(NCC)	N(CC[6a]3)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])3(NCH)	H(NCC)	115.5660	0.000	1	115.5660	0.000	1	116.3667	9.533	29	116.3367	8.969	31	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	116.1533	2.824	12	116.1533	7.973	12	116.3667	9.533	29	116.3367	8.969	31	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:P-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(PCl2)(H)	C(C[6a]C[6a]2)3(NHP)	H(NCP)	N(CC[6a]3)(PCl2)(H)	C(C[6a]C[6a]2)3(NHP)	H(NCP)	115.9020	1.324	2	115.9020	1.752	2	115.9020	1.752	2	116.3367	8.969	31	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:4:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:C-4:	N-3:	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	H(NC[6a]C)	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(NC[6a]H)(CH3)	H(NC[6a]C)	113.8950	0.000	1	113.8950	0.000	1	113.8950	0.000	1	113.8950	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[5a]C[6a]C)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	H(NCC)	N(CC[5a]C[6a]C)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(NCH)	H(NCC)	117.7150	0.000	1	117.7150	0.000	1	117.7150	0.000	1	118.7834	1.352	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-4:N-3:	N-3:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	H(NCC)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	H(NCC)	120.3640	0.000	1	120.3640	0.000	1	118.5320	2.518	3	118.7834	1.352	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	H(NCC)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	H(NCC)	117.6160	0.037	2	117.6160	0.001	2	118.5320	2.518	3	118.7834	1.352	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	H(NCC)	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	H(NCC)	119.3910	0.564	3	119.3910	0.318	3	119.3910	0.318	3	118.7834	1.352	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	H(NCC)	118.1020	0.000	1	118.1020	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	118.4511	0.807	7	118.4511	0.652	7	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	117.5802	1.750	6	117.5802	3.064	6	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CN[5]O)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CN[5]O)(CHHO)(NCH)(H)	H(NCC)	114.1920	0.000	1	114.1920	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CN[6]O)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CN[6]O)(CCHH)(NCH)(H)	H(NCC)	117.2510	0.000	1	117.2510	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	115.1460	0.000	1	115.1460	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[5]H)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[5]H)(CH3)(NCH)(H)	H(NCC)	117.0310	0.000	1	117.0310	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[5]O)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[5]O)(CH3)(NCH)(H)	H(NCC)	119.3225	0.305	2	119.3225	0.093	2	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]O)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]O)(CH3)(NCH)(H)	H(NCC)	119.0483	0.897	3	119.0483	0.805	3	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	119.2125	0.193	2	119.2125	0.037	2	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(NCC)	120.1823	1.444	3	120.1823	2.085	3	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHH)(NCH)(H)	H(NCC)	119.2180	0.000	1	119.2180	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHO)(NCH)(H)	H(NCC)	124.3943	6.454	6	124.3943	41.653	6	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	119.6262	2.366	5	119.6262	5.600	5	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	H(NCC)	118.0094	2.250	24	118.0094	5.062	24	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CHHS)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHS)(NCH)(H)	H(NCC)	117.9545	2.862	4	117.9545	8.190	4	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]S)(CCCH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]S)(CCCH)(NCH)(H)	H(NCC)	116.1560	0.000	1	116.1560	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5a]S)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5a]S)(CH3)(NCH)(H)	H(NCC)	119.6390	0.000	1	119.6390	0.000	1	118.7811	9.723	70	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[5]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[5]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	119.7867	0.709	3	119.7867	0.503	3	119.7996	0.272	9	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	119.9593	0.641	3	119.9593	0.411	3	119.7996	0.272	9	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	H(NCC)	119.6690	0.000	1	119.6690	0.000	1	119.7996	0.272	9	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	119.9670	0.000	1	119.9670	0.000	1	119.7996	0.272	9	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	H(NCC)	119.3220	0.000	1	119.3220	0.000	1	119.7996	0.272	9	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	H(NCC)	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	H(NCC)	119.2510	0.000	1	119.2510	0.000	1	119.2510	0.000	1	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	119.7133	3.239	6	119.7133	10.492	6	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(NCC)	117.9485	0.514	2	117.9485	0.264	2	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(NCC)	116.3660	0.000	1	116.3660	0.000	1	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	119.7650	0.000	1	119.7650	0.000	1	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(NCC)	119.3293	0.079	3	119.3293	0.006	3	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(NCC)	118.7850	0.000	1	118.7850	0.000	1	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[5]O)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[5]O)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(NCC)	119.0294	0.414	5	119.0294	0.172	5	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	H(NCC)	117.2227	2.690	4	117.2227	7.235	4	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	H(NCC)	119.1027	0.556	24	119.1027	0.309	24	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	117.9613	0.845	7	117.9613	0.713	7	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	H(NCC)	115.0820	0.000	1	115.0820	0.000	1	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	H(NCC)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	H(NCC)	119.6310	1.154	2	119.6310	1.332	2	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	120.0530	1.061	2	120.0530	1.125	2	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	H(NCC)	116.5060	0.000	1	116.5060	0.000	1	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(NCC)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(NCC)	120.0190	0.000	1	120.0190	0.000	1	118.7916	2.426	61	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6]-3:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(COO)(H)	C(C[6]N[6]O[6])(CCHH)(NCH)(H)	H(NCC)	N(CC[6]CH)(COO)(H)	C(C[6]N[6]O[6])(CCHH)(NCH)(H)	H(NCC)	119.4050	0.000	1	119.4050	0.000	1	119.4050	0.000	1	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	117.4560	0.000	1	117.4560	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.4497	3.438	4	118.4497	11.820	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	116.0098	1.876	5	116.0098	3.519	5	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	119.9018	1.897	6	119.9018	3.597	6	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(NCC)	119.9550	0.000	1	119.9550	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	118.8829	1.777	7	118.8829	3.157	7	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	118.5689	0.346	11	118.5689	0.120	11	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	119.0765	0.866	2	119.0765	0.750	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(NCC)	118.5850	0.000	1	118.5850	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	118.1590	2.277	2	118.1590	5.184	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	H(NCC)	120.3040	0.000	1	120.3040	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	H(NCC)	119.0730	0.000	1	119.0730	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(NCC)	120.9600	0.000	1	120.9600	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.4556	3.348	46	118.4556	11.208	46	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	117.3050	1.510	2	117.3050	2.281	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	H(NCC)	119.0590	0.000	1	119.0590	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	119.0915	0.067	2	119.0915	0.005	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	120.0554	4.703	8	120.0554	22.122	8	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	117.7590	0.000	1	117.7590	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[4,5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[4,5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	119.0110	0.000	1	119.0110	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[4,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[4,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.9643	0.478	3	118.9643	0.228	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.5190	0.308	2	118.5190	0.095	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	118.5360	0.308	2	118.5360	0.095	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	118.0062	0.215	4	118.0062	0.046	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	117.6580	0.000	1	117.6580	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	118.6332	0.912	5	118.6332	0.832	5	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	114.5977	1.553	3	114.5977	2.412	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	117.2943	1.459	3	117.2943	2.128	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	116.3210	0.000	1	116.3210	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	118.6790	0.000	1	118.6790	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	119.1784	0.647	16	119.1784	0.418	16	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	119.1700	0.000	1	119.1700	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	123.4650	0.000	1	123.4650	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	118.0250	0.000	1	118.0250	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	119.3966	0.402	5	119.3966	0.162	5	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.1868	0.929	4	118.1868	0.863	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	114.5820	0.000	1	114.5820	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	116.8578	2.127	4	116.8578	4.526	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	119.0097	1.996	4	119.0097	3.984	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	H(NCC)	119.8490	0.000	1	119.8490	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	H(NCC)	119.6053	3.463	3	119.6053	11.991	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	116.8970	3.324	20	116.8970	11.048	20	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	117.9251	2.698	8	117.9251	7.282	8	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	118.9040	0.000	1	118.9040	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	H(NCC)	118.4220	0.000	1	118.4220	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(NCC)	118.3190	0.486	3	118.3190	0.236	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	H(NCC)	119.9560	0.000	1	119.9560	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(NCC)	119.6750	0.000	1	119.6750	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.4389	2.228	64	118.4389	4.965	64	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	119.3013	1.976	7	119.3013	3.905	7	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	H(NCC)	113.8040	0.000	1	113.8040	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	113.9965	1.231	2	113.9965	1.516	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CHN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CHN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	122.3310	0.000	1	122.3310	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	118.7980	0.216	3	118.7980	0.047	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.6824	0.964	24	118.6824	0.930	24	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	117.4758	0.218	4	117.4758	0.047	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.9581	2.238	12	118.9581	5.009	12	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(NCC)	117.8660	0.000	1	117.8660	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CN[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CN[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.6770	0.000	1	118.6770	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CN[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CN[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	119.5495	1.471	2	119.5495	2.165	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CN[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CN[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	118.9820	0.554	4	118.9820	0.307	4	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(NCC)	117.3663	2.807	3	117.3663	7.878	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	H(NCC)	120.0160	0.000	1	120.0160	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	118.9387	1.952	12	118.9387	3.812	12	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(NCC)	121.0840	0.000	1	121.0840	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	H(NCC)	119.1140	0.000	1	119.1140	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	H(NCC)	120.7647	0.566	3	120.7647	0.320	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	118.5163	1.102	3	118.5163	1.215	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	117.8090	3.458	3	117.8090	11.956	3	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(NCC)	119.9638	0.372	5	119.9638	0.139	5	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	H(NCC)	119.6290	0.000	1	119.6290	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	H(NCC)	118.3150	0.000	1	118.3150	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	H(NCC)	118.2700	0.000	1	118.2700	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(NCC)	118.3340	1.375	2	118.3340	1.890	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	H(NCC)	118.2640	0.877	2	118.2640	0.769	2	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	H(NCC)	119.2616	1.836	5	119.2616	3.370	5	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	H(NCC)	119.7490	0.000	1	119.7490	0.000	1	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	119.1870	1.086	8	119.1870	1.180	8	118.5234	5.296	384	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[3]-4:N-3:H-1:	N-3:	N(CC[6a]C[3]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[3]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(NCC)	111.0210	0.000	1	111.0210	0.000	1	114.4153	15.571	3	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[3]-4:N-3:H-1:	N-3:	N(CC[6a]C[3]H)(COO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[3]H)(COO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(NCC)	116.1125	3.723	2	116.1125	13.860	2	114.4153	15.571	3	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(NCC)	118.8630	1.447	2	118.8630	2.093	2	117.8312	5.643	20	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(NCC)	117.1686	2.297	15	117.1686	5.277	15	117.8312	5.643	20	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(NCC)	121.5590	0.000	1	121.5590	0.000	1	117.8312	5.643	20	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	H(NCC)	119.7670	0.000	1	119.7670	0.000	1	117.8312	5.643	20	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	H(NCC)	120.0440	0.000	1	120.0440	0.000	1	117.8312	5.643	20	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(NCC)	119.8080	0.000	1	119.8080	0.000	1	118.8514	2.219	5	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	H(NCC)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	H(NCC)	116.2260	0.000	1	116.2260	0.000	1	118.8514	2.219	5	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(NCC)	119.7020	0.000	1	119.7020	0.000	1	118.8514	2.219	5	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	H(NCC)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	H(NCC)	119.2605	0.105	2	119.2605	0.011	2	118.8514	2.219	5	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	N(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	119.1925	0.042	2	119.1925	0.002	2	119.0765	0.583	8	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HP)(CC[6a]O)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	N(CC[6a]HP)(CC[6a]O)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	119.3512	0.524	5	119.3512	0.275	5	119.0765	0.583	8	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HP)(CNS)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	N(CC[6a]HP)(CNS)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	117.4710	0.000	1	117.4710	0.000	1	119.0765	0.583	8	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[3]-3:C-4:N-3:H-1:	N-3:	N(CN[3]CH)(COO)(H)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	H(NCC)	N(CN[3]CH)(COO)(H)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	H(NCC)	119.2620	0.000	1	119.2620	0.000	1	119.2620	0.000	1	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:N-3:H-1:	N-3:	N(CN[5]CH)(CNO)(H)	C(N[5]C[5]2)(CCHH)(NCH)(H)	H(NCC)	N(CN[5]CH)(CNO)(H)	C(N[5]C[5]2)(CCHH)(NCH)(H)	H(NCC)	113.9030	0.000	1	113.9030	0.000	1	113.3425	0.628	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:N-3:H-1:	N-3:	N(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	H(NCC)	N(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	H(NCC)	112.7820	0.000	1	112.7820	0.000	1	113.3425	0.628	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	H(NC[6a]C)	119.0980	0.000	1	119.0980	0.000	1	118.6345	0.430	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	H(NC[6a]C)	118.1710	0.000	1	118.1710	0.000	1	118.6345	0.430	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	H(NC[6a]C)	118.4890	0.000	1	118.4890	0.000	1	118.4890	0.000	1	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(NC[6a]C)	116.9292	2.517	4	116.9292	6.337	4	116.9292	6.337	4	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	H(NCN)	124.0390	0.000	1	124.0390	0.000	1	123.3940	0.832	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	H(NCN)	122.7490	0.000	1	122.7490	0.000	1	123.3940	0.832	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(NCS)	115.7250	0.000	1	115.7250	0.000	1	118.1675	11.932	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	H(NCS)	120.6100	0.000	1	120.6100	0.000	1	118.1675	11.932	2	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	119.9530	0.000	1	119.9530	0.000	1	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	H(NCS)	120.7100	0.000	1	120.7100	0.000	1	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	120.7373	2.409	3	120.7373	5.801	3	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	115.1660	0.000	1	115.1660	0.000	1	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(NCS)	122.1970	0.000	1	122.1970	0.000	1	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	H(NCS)	120.9770	0.078	2	120.9770	0.006	2	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	H(NCS)	122.1370	0.501	2	122.1370	0.251	2	120.5878	4.943	11	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	116.3210	0.000	1	116.3210	0.000	1	116.3210	0.000	1	118.5933	5.672	588	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:2:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:C-2:	N-3:	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	H(NCC)	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(CN)	H(NCC)	119.7420	0.000	1	119.7420	0.000	1	119.7420	0.000	1	119.7420	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	H(NCC)	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	H(NCC)	117.8065	1.039	2	117.8065	1.079	2	117.8065	1.079	2	117.8065	1.079	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C-3:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	H(NCC)	118.2000	2.404	2	118.2000	5.780	2	118.4707	3.110	3	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C-3:C-4:C-4:N-3:	N-3:	N(CC3)(COO)(H)	C(CN[5]O)(CH3)2(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CN[5]O)(CH3)2(NCH)	H(NCC)	119.0120	0.000	1	119.0120	0.000	1	118.4707	3.110	3	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:N-3:	N-3:	N(CC[5a]CC)(COO)(H)	C(C[5a]N[5a]2)(CH3)2(NCH)	H(NCC)	N(CC[5a]CC)(COO)(H)	C(C[5a]N[5a]2)(CH3)2(NCH)	H(NCC)	116.7240	0.000	1	116.7240	0.000	1	116.7240	0.000	1	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6]-3:C-4:C-4:N-3:	N-3:	N(CC[6]CC)(CC[5]O)(H)	C(C[6]N[6]O[6])(CH3)2(NCH)	H(NCC)	N(CC[6]CC)(CC[5]O)(H)	C(C[6]N[6]O[6])(CH3)2(NCH)	H(NCC)	116.2250	0.000	1	116.2250	0.000	1	116.2250	0.000	1	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	H(NCC)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(CH3)(NCH)	H(NCC)	117.4395	0.459	2	117.4395	0.211	2	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	H(NCC)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CH3)(NCH)	H(NCC)	117.6355	3.228	4	117.6355	10.423	4	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	H(NCC)	117.6343	0.601	3	117.6343	0.361	3	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	115.4710	0.000	1	115.4710	0.000	1	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CC[5a]O)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	H(NCC)	118.3285	1.051	4	118.3285	1.105	4	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	116.5900	0.000	1	116.5900	0.000	1	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	H(NCC)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NCH)	H(NCC)	115.7070	0.000	1	115.7070	0.000	1	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	115.4590	0.648	2	115.4590	0.420	2	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CH3)2(NCH)	H(NCC)	116.7385	0.579	4	116.7385	0.335	4	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	118.7996	1.837	10	118.7996	3.374	10	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(COO)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(COO)(H)	C(C[6a]N[6a]2)(CH3)2(NCH)	H(NCC)	115.8445	2.279	4	115.8445	5.192	4	117.4626	3.782	36	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:P-4:C-4:N-3:	N-3:	N(CC[6a]CP)(COO)(H)	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	H(NCC)	N(CC[6a]CP)(COO)(H)	C(C[6a]C[6a]2)(PCOO)(CH3)(NCH)	H(NCC)	118.4470	0.000	1	118.4470	0.000	1	118.4470	0.000	1	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	H(NCS)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CH3)(NHS)	H(NCS)	120.9950	0.000	1	120.9950	0.000	1	119.9650	2.122	2	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	H(NCS)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(NHS)	H(NCS)	118.9350	0.000	1	118.9350	0.000	1	119.9650	2.122	2	117.6225	3.679	44	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CCCH)(NCH)(H)2	H(NCC)	115.6810	0.000	1	115.6810	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.4510	2.265	6	117.4510	5.132	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CCHN)(NCH)(H)2	H(NCC)	117.3330	0.000	1	117.3330	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	116.0902	0.625	4	116.0902	0.391	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CH3)(NCH)(H)2	H(NCC)	117.5940	0.000	1	117.5940	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	H(NCC)	116.8569	0.943	14	116.8569	0.890	14	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CHHO)(NCH)(H)2	H(NCC)	118.2180	0.000	1	118.2180	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CHHP)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CHHP)(NCH)(H)2	H(NCC)	120.1030	0.000	1	120.1030	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCC)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CCC)(H)	C(CHHS)(NCH)(H)2	H(NCC)	115.7270	0.154	2	115.7270	0.024	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.2142	1.487	8	118.2142	2.212	8	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	118.1230	0.331	2	118.1230	0.110	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	117.9810	0.247	3	117.9810	0.061	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CCH)(H)	C(CH3)(NCH)(H)2	H(NCC)	107.7380	0.000	1	107.7380	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.8680	1.910	3	118.8680	3.646	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.5482	2.071	20	117.5482	4.288	20	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCN)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCN)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	118.2170	0.000	1	118.2170	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCN)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CCN)(H)	C(CH3)(NCH)(H)2	H(NCC)	112.5600	0.000	1	112.5600	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	H(NCC)	115.9380	3.032	7	115.9380	9.195	7	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCN)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(CCN)(H)	C(CHHO)(NCH)(H)2	H(NCC)	114.3850	0.000	1	114.3850	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCN)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CCN)(H)	C(CHHS)(NCH)(H)2	H(NCC)	116.2610	0.000	1	116.2610	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	H(NCC)	118.3042	0.990	16	118.3042	0.980	16	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	H(NCC)	118.0507	1.172	3	118.0507	1.374	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCCS)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCCS)(NCH)(H)2	H(NCC)	117.3377	4.518	3	117.3377	20.410	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.3925	1.882	151	118.3925	3.543	151	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	H(NCC)	118.4323	0.637	6	118.4323	0.406	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CCII)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CCII)(NCH)(H)2	H(NCC)	117.2730	0.000	1	117.2730	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	119.0035	0.948	6	119.0035	0.899	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[5]HO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[5]HO)(NCH)(H)2	H(NCC)	119.7230	0.136	2	119.7230	0.018	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	118.0115	1.800	4	118.0115	3.241	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[5a]HS)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[5a]HS)(NCH)(H)2	H(NCC)	116.5400	0.000	1	116.5400	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	119.6630	0.000	1	119.6630	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6a]2O)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6a]2O)(NCH)(H)2	H(NCC)	118.0900	0.000	1	118.0900	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6a]CC)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6a]CC)(NCH)(H)2	H(NCC)	120.0825	2.150	2	120.0825	4.624	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	118.6907	0.227	4	118.6907	0.052	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6a]CO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6a]CO)(NCH)(H)2	H(NCC)	118.9020	0.000	1	118.9020	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	118.1522	2.632	42	118.1522	6.926	42	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CC[6a]OO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CC[6a]OO)(NCH)(H)2	H(NCC)	117.7060	0.000	1	117.7060	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.9485	1.064	2	118.9485	1.133	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.7773	1.593	92	118.7773	2.536	92	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	H(NCC)	117.6011	2.682	31	117.6011	7.191	31	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	H(NCC)	117.9020	1.281	6	117.9020	1.641	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	H(NCC)	118.2685	2.044	2	118.2685	4.179	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	119.6150	0.956	4	119.6150	0.913	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	H(NCC)	119.2213	1.002	3	119.2213	1.003	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	114.3760	0.000	1	114.3760	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CN[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CN[6a]HH)(NCH)(H)2	H(NCC)	115.8900	0.000	1	115.8900	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CSiHH)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CSiHH)(NCH)(H)2	H(NCC)	116.2540	0.055	2	116.2540	0.003	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CSmOO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CSmOO)(NCH)(H)2	H(NCC)	123.5670	0.000	1	123.5670	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(CTbOO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(CTbOO)(NCH)(H)2	H(NCC)	119.6470	0.000	1	119.6470	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.1480	0.348	3	117.1480	0.121	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCS)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)(CCS)(H)	C(CCHO)(NCH)(H)2	H(NCC)	121.0920	0.000	1	121.0920	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCS)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CCS)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	118.0740	0.000	1	118.0740	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCS)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CCS)(H)	C(CH3)(NCH)(H)2	H(NCC)	114.1740	3.326	2	114.1740	11.064	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CCS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CCS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	114.5750	0.000	1	114.5750	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CFeN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CFeN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.4480	0.000	1	116.4480	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CFeN)(H)	C(CClHH)(NCH)(H)2	H(NCC)	N(CCHH)(CFeN)(H)	C(CClHH)(NCH)(H)2	H(NCC)	116.1120	0.000	1	116.1120	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CHN)(H)	C(CC[5a]HO)(NCH)(H)2	H(NCC)	N(CCHH)(CHN)(H)	C(CC[5a]HO)(NCH)(H)2	H(NCC)	117.4730	0.750	2	117.4730	0.562	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CHN)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CHN)(H)	C(CHHS)(NCH)(H)2	H(NCC)	117.2319	0.083	7	117.2319	0.007	7	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CHO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CHO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	118.6057	3.175	3	118.6057	10.080	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CHO)(H)	C(CC[6a]CO)(NCH)(H)2	H(NCC)	N(CCHH)(CHO)(H)	C(CC[6a]CO)(NCH)(H)2	H(NCC)	118.6935	0.305	2	118.6935	0.093	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CHO)(H)	C(CF3)(NCH)(H)2	H(NCC)	N(CCHH)(CHO)(H)	C(CF3)(NCH)(H)2	H(NCC)	117.8540	0.000	1	117.8540	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CHO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CHO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	119.2060	0.000	1	119.2060	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CIrN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CIrN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	115.9850	0.000	1	115.9850	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.8872	1.541	79	117.8872	2.374	79	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	H(NCC)	118.3309	2.084	14	118.3309	4.342	14	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNN)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNN)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.1530	0.000	1	118.1530	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNN)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(CNN)(H)	C(CHHO)(NCH)(H)2	H(NCC)	117.4080	0.000	1	117.4080	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNN)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CNN)(H)	C(CHHS)(NCH)(H)2	H(NCC)	117.1020	0.000	1	117.1020	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCCH)(NCH)(H)2	H(NCC)	121.6510	5.560	3	121.6510	30.912	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	119.1978	1.236	124	119.1978	1.529	124	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	H(NCC)	119.4020	0.860	31	119.4020	0.740	31	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	118.0920	0.000	1	118.0920	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	115.7972	2.988	4	115.7972	8.929	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	H(NCC)	117.7245	0.944	2	117.7245	0.891	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	119.2985	1.208	2	119.2985	1.460	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	120.8520	0.000	1	120.8520	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CClHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CClHH)(NCH)(H)2	H(NCC)	118.5370	0.000	1	118.5370	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCo2C)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCo2C)(NCH)(H)2	H(NCC)	118.5420	0.699	2	118.5420	0.488	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	H(NCC)	119.1026	1.178	34	119.1026	1.388	34	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.7376	1.122	107	118.7376	1.260	107	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	H(NCC)	119.2287	0.575	12	119.2287	0.331	12	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CHHS)(NCH)(H)2	H(NCC)	119.2887	1.272	3	119.2887	1.618	3	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CN3)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CN3)(NCH)(H)2	H(NCC)	121.2635	4.358	2	121.2635	18.991	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	119.1110	0.000	1	119.1110	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CN[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CN[6a]HH)(NCH)(H)2	H(NCC)	119.3550	0.306	6	119.3550	0.094	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNP)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNP)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.7900	0.778	2	116.7900	0.605	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	117.0252	1.566	59	117.0252	2.454	59	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CCHN)(NCH)(H)2	H(NCC)	118.0720	0.000	1	118.0720	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CCHO)(NCH)(H)2	H(NCC)	118.1200	0.651	2	118.1200	0.423	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	119.2544	1.301	5	119.2544	1.693	5	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	H(NCC)	117.8742	2.015	129	117.8742	4.059	129	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	117.6516	1.065	35	117.6516	1.135	35	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	H(NCC)	117.7058	0.667	6	117.7058	0.445	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CHHS)(NCH)(H)2	H(NCC)	116.0235	1.706	2	116.0235	2.911	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CHOO)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CHOO)(NCH)(H)2	H(NCC)	115.7153	0.426	6	115.7153	0.181	6	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	118.0080	0.000	1	118.0080	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	117.4850	0.153	2	117.4850	0.023	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC3)(NCH)(H)2	H(NCC)	118.2100	0.000	1	118.2100	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCCH)(NCH)(H)2	H(NCC)	118.1440	1.330	4	118.1440	1.770	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.9647	1.157	27	118.9647	1.338	27	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCHN)(NCH)(H)2	H(NCC)	119.4550	0.000	1	119.4550	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCHO)(NCH)(H)2	H(NCC)	117.2860	0.000	1	117.2860	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[5,6]HH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[5,6]HH)(NCH)(H)2	H(NCC)	118.8300	0.113	2	118.8300	0.013	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	119.2630	0.334	2	119.2630	0.111	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	118.9177	0.821	9	118.9177	0.674	9	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[6a]CO)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[6a]CO)(NCH)(H)2	H(NCC)	118.2160	1.764	2	118.2160	3.110	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	119.5070	0.000	1	119.5070	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CH3)(NCH)(H)2	H(NCC)	119.3750	2.417	2	119.3750	5.841	2	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	119.6255	2.216	17	119.6255	4.909	17	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	H(NCC)	118.2088	1.621	4	118.2088	2.627	4	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CHHS)(NCH)(H)2	H(NCC)	120.3300	0.000	1	120.3300	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	118.4644	2.458	10	118.4644	6.043	10	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CN[5a]CC)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CN[5a]CC)(NCH)(H)2	H(NCC)	119.4220	0.170	5	119.4220	0.029	5	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CN[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CN[5a]HH)(NCH)(H)2	H(NCC)	126.2320	0.000	1	126.2320	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COP)(H)	C(CClHH)(NCH)(H)2	H(NCC)	N(CCHH)(COP)(H)	C(CClHH)(NCH)(H)2	H(NCC)	121.1240	0.000	1	121.1240	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COP)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(COP)(H)	C(CHHN)(NCH)(H)2	H(NCC)	118.2020	0.000	1	118.2020	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(COS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	119.9470	0.000	1	119.9470	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CRuC)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CRuC)(H)	C(CCHH)(NCH)(H)2	H(NCC)	115.0300	0.000	1	115.0300	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CSS)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CSS)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	117.5690	0.000	1	117.5690	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CSS)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CSS)(H)	C(CH3)(NCH)(H)2	H(NCC)	120.4530	0.000	1	120.4530	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CSS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CSS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	116.2350	0.000	1	116.2350	0.000	1	118.3200	3.464	1276	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(CC[3]HH)(CCO)(H)	C(C[3]C[3]2H)(NCH)(H)2	H(NCC)	N(CC[3]HH)(CCO)(H)	C(C[3]C[3]2H)(NCH)(H)2	H(NCC)	116.6020	0.000	1	116.6020	0.000	1	116.6020	0.000	1	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3x4,3x6]-4:N-3:H-1:H-1:	N-3:	N(CC[3x4,3x6]HH)(CCO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	H(NCC)	N(CC[3x4,3x6]HH)(CCO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	H(NCC)	118.3970	0.055	2	118.3970	0.003	2	118.3970	0.003	2	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3x6]-4:N-3:H-1:H-1:	N-3:	N(CC[3x6]HH)(CC[6a]O)(H)	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	H(NCC)	N(CC[3x6]HH)(CC[6a]O)(H)	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	H(NCC)	120.2330	4.093	4	120.2330	16.754	4	120.2330	16.754	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(CCO)(H)	C(C[4]C[4]2N)(NCH)(H)2	H(NCC)	N(CC[4]HH)(CCO)(H)	C(C[4]C[4]2N)(NCH)(H)2	H(NCC)	119.5550	0.401	4	119.5550	0.160	4	119.9201	0.512	8	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	H(NCC)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	H(NCC)	121.0880	0.000	1	121.0880	0.000	1	119.9201	0.512	8	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	H(NCC)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	H(NCC)	120.0300	0.000	1	120.0300	0.000	1	119.9201	0.512	8	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(COO)(H)	C(C[4]C[4,6]C[4]H)(NCH)(H)2	H(NCC)	N(CC[4]HH)(COO)(H)	C(C[4]C[4,6]C[4]H)(NCH)(H)2	H(NCC)	120.7790	0.000	1	120.7790	0.000	1	119.9201	0.512	8	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(COO)(H)	C(C[4]C[4]2H)(NCH)(H)2	H(NCC)	N(CC[4]HH)(COO)(H)	C(C[4]C[4]2H)(NCH)(H)2	H(NCC)	119.2440	0.000	1	119.2440	0.000	1	119.9201	0.512	8	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5]-4:N-3:H-1:H-1:	N-3:	N(CC[5,5]HH)(COO)(H)	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	H(NCC)	N(CC[5,5]HH)(COO)(H)	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	H(NCC)	116.2565	0.461	4	116.2565	0.213	4	116.2565	0.213	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5,6]O[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5,6]O[5]H)(NCH)(H)2	H(NCC)	119.1412	0.693	8	119.1412	0.480	8	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	118.5875	0.268	2	118.5875	0.072	2	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	116.7957	3.313	18	116.7957	10.974	18	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(NCC)	116.1390	0.000	1	116.1390	0.000	1	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	118.9723	0.802	4	118.9723	0.643	4	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	118.4353	1.964	6	118.4353	3.858	6	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	119.6925	1.539	2	119.6925	2.370	2	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[6]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[6]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(NCC)	118.5540	0.069	2	118.5540	0.005	2	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(NCC)	118.9270	0.000	1	118.9270	0.000	1	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	118.6834	0.681	7	118.6834	0.464	7	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	117.1750	1.039	4	117.1750	1.080	4	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	118.9069	1.135	10	118.9069	1.288	10	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	118.9210	0.000	1	118.9210	0.000	1	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	115.3020	0.540	2	115.3020	0.292	2	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(NCC)	115.6913	3.681	3	115.6913	13.550	3	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CNS)(H)	C(C[5]N[5,5]C[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CNS)(H)	C(C[5]N[5,5]C[5]H)(NCH)(H)2	H(NCC)	117.4495	0.305	2	117.4495	0.093	2	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(COO)(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(COO)(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	H(NCC)	120.2410	0.000	1	120.2410	0.000	1	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2C)(NCH)(H)2	H(NCC)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2C)(NCH)(H)2	H(NCC)	118.2867	0.540	3	118.2867	0.291	3	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	118.3653	0.786	3	118.3653	0.618	3	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	120.3380	2.410	2	120.3380	5.807	2	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(COP)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(COP)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	117.4150	0.000	1	117.4150	0.000	1	118.0606	4.658	83	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:N-3:H-1:H-1:	N-3:	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]2C)(NCH)(H)2	H(NCC)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]2C)(NCH)(H)2	H(NCC)	119.6890	0.000	1	119.6890	0.000	1	118.1085	1.679	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:N-3:H-1:H-1:	N-3:	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	H(NCC)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	H(NCC)	117.0605	0.278	2	117.0605	0.077	2	118.1085	1.679	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:N-3:H-1:H-1:	N-3:	N(CC[6,6]HH)(COO)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6,6]HH)(COO)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	H(NCC)	118.6240	0.000	1	118.6240	0.000	1	118.1085	1.679	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(NCC)	116.5330	0.000	1	116.5330	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(NCC)	118.5615	0.252	2	118.5615	0.064	2	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	117.8027	0.477	3	117.8027	0.228	3	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	118.3358	0.318	5	118.3358	0.101	5	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	H(NCC)	119.2715	0.030	2	119.2715	0.001	2	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(NCC)	114.6230	0.000	1	114.6230	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	117.9760	0.000	1	117.9760	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	119.6105	0.971	2	119.6105	0.943	2	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	122.3203	0.469	3	122.3203	0.220	3	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(NCC)	119.8780	0.000	1	119.8780	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	117.3020	0.265	3	117.3020	0.070	3	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	H(NCC)	118.4640	0.000	1	118.4640	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	119.2857	2.147	3	119.2857	4.612	3	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(NCC)	118.9865	0.602	2	118.9865	0.362	2	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	H(NCC)	119.7240	0.000	1	119.7240	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(NCC)	116.8975	1.750	2	116.8975	3.063	2	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	117.0900	0.000	1	117.0900	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(NCC)	116.4520	0.806	2	116.4520	0.650	2	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	117.4020	0.000	1	117.4020	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(NCC)	115.6670	0.000	1	115.6670	0.000	1	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(NCC)	118.6861	2.488	10	118.6861	6.188	10	118.4497	3.716	48	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:N-3:H-1:H-1:	N-3:	N(CHHN)(CCO)(H)	C(NCCH)(NCH)(H)2	H(NCC)	N(CHHN)(CCO)(H)	C(NCCH)(NCH)(H)2	H(NCC)	119.3185	0.244	2	119.3185	0.060	2	119.3185	0.060	2	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[5]-4:N-3:H-1:H-1:	N-3:	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	H(NCC)	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	H(NCC)	118.2320	0.907	2	118.2320	0.822	2	118.2320	0.822	2	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(CHHP)(CCO)(H)	C(PCCO)(NCH)(H)2	H(NCC)	N(CHHP)(CCO)(H)	C(PCCO)(NCH)(H)2	H(NCC)	117.6997	2.514	3	117.6997	6.318	3	119.1605	12.748	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(CHHP)(CMoP)(H)	C(PC[6a]2Mo)(NCH)(H)2	H(NCC)	N(CHHP)(CMoP)(H)	C(PC[6a]2Mo)(NCH)(H)2	H(NCC)	123.5430	0.000	1	123.5430	0.000	1	119.1605	12.748	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	S-4:N-3:H-1:H-1:	N-3:	N(CHHS)(CNO)(H)	C(SO3)(NCH)(H)2	H(NCC)	N(CHHS)(CNO)(H)	C(SO3)(NCH)(H)2	H(NCC)	119.7407	0.513	4	119.7407	0.263	4	119.7407	0.263	4	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:N-3:H-1:H-1:	N-3:	N(CSiHH)(CNS)(H)	C(SiC3)(NCH)(H)2	H(NCC)	N(CSiHH)(CNS)(H)	C(SiC3)(NCH)(H)2	H(NCC)	118.4200	0.000	1	118.4200	0.000	1	118.4200	0.000	1	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	H(NCN)	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	H(NCN)	119.2380	0.000	1	119.2380	0.000	1	119.2380	0.000	1	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(NOO)(H)	C(C[6]C[6]2C)(NHN)(H)2	H(NCN)	N(CC[6]HH)(NOO)(H)	C(C[6]C[6]2C)(NHN)(H)2	H(NCN)	118.2290	0.000	1	118.2290	0.000	1	118.2290	0.000	1	118.3243	3.565	1445	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(NCH)(CC)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(NCH)(CC)(H)	H(NCC)	115.4170	0.000	1	115.4170	0.000	1	116.8863	13.869	3	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)(NCH)(CH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)(NCH)(CH)(H)	H(NCC)	121.1210	0.000	1	121.1210	0.000	1	116.8863	13.869	3	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	H(NCC)	114.1210	0.000	1	114.1210	0.000	1	116.8863	13.869	3	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:	N(CCHO)(CCO)(H)	C(CH3)(NCH)(OH)(H)	H(NCC)	N(CCHO)(CCO)(H)	C(CH3)(NCH)(OH)(H)	H(NCC)	119.4660	0.000	1	119.4660	0.000	1	118.3207	2.698	6	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:	N(CCHO)(CHO)(H)	C(CCl3)(NCH)(OH)(H)	H(NCC)	N(CCHO)(CHO)(H)	C(CCl3)(NCH)(OH)(H)	H(NCC)	120.8030	0.000	1	120.8030	0.000	1	118.3207	2.698	6	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:	N(CCHO)(CHO)(H)	C(CHNO)(NCH)(OH)(H)	H(NCC)	N(CCHO)(CHO)(H)	C(CHNO)(NCH)(OH)(H)	H(NCC)	117.0230	0.000	1	117.0230	0.000	1	118.3207	2.698	6	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:	N(CCHO)(CNO)(H)	C(CCHH)(NCH)(OC)(H)	H(NCC)	N(CCHO)(CNO)(H)	C(CCHH)(NCH)(OC)(H)	H(NCC)	116.9305	0.513	2	116.9305	0.263	2	118.3207	2.698	6	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:O-2:H-1:	N-3:	N(CCHO)(COO)(H)	C(CC[6a]HH)(NCH)(OC)(H)	H(NCC)	N(CCHO)(COO)(H)	C(CC[6a]HH)(NCH)(OC)(H)	H(NCC)	118.7710	0.000	1	118.7710	0.000	1	118.3207	2.698	6	117.8426	5.668	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCC)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCC)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	116.8095	0.286	2	116.8095	0.082	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	113.9110	2.428	2	113.9110	5.896	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCC)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCC)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	116.0000	0.000	1	116.0000	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	115.0305	1.218	2	115.0305	1.484	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CBrHH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CBrHH)(CCH)(NCH)(H)	H(NCC)	119.3310	0.000	1	119.3310	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	H(NCC)	118.4820	0.220	3	118.4820	0.048	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	H(NCC)	118.1050	0.622	2	118.1050	0.387	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CCO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CCO)(NCH)(H)	H(NCC)	118.1020	0.000	1	118.1020	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	119.3862	1.581	50	119.3862	2.499	50	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	118.6958	1.625	93	118.6958	2.639	93	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CCC)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CCC)(NCH)(H)	H(NCC)	118.8830	0.555	3	118.8830	0.308	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	118.3470	0.549	4	118.3470	0.302	4	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CHO)(NCH)(H)	H(NCC)	120.4930	0.000	1	120.4930	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	119.3249	1.261	117	119.3249	1.590	117	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	118.1914	2.335	98	118.1914	5.455	98	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	H(NCC)	118.6055	1.702	6	118.6055	2.895	6	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	119.9169	1.541	8	119.9169	2.375	8	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(NCC)	119.4137	0.183	3	119.4137	0.033	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	H(NCC)	118.9200	0.115	2	118.9200	0.013	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	118.3722	1.026	22	118.3722	1.052	22	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(NCC)	118.9800	0.026	3	118.9800	0.001	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	H(NCC)	118.2330	1.208	2	118.2330	1.459	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(NCC)	118.4231	0.740	8	118.4231	0.547	8	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	118.5943	1.761	64	118.5943	3.102	64	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	118.6017	1.109	7	118.6017	1.229	7	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	118.8077	1.782	101	118.8077	3.177	101	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HN)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(COO)(NCH)(H)	H(NCC)	118.5000	1.228	2	118.5000	1.507	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(NCC)	118.6140	0.000	1	118.6140	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)(CCH)(NCH)(H)	H(NCC)	126.2370	0.000	1	126.2370	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)(CHH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)(CHH)(NCH)(H)	H(NCC)	119.6630	0.000	1	119.6630	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	118.6686	1.488	57	118.6686	2.215	57	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	118.8166	2.349	76	118.8166	5.518	76	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHO)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHO)(CCH)(NCH)(H)	H(NCC)	116.2270	0.000	1	116.2270	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	H(NCC)	117.7910	1.999	5	117.7910	3.996	5	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	118.3980	1.300	18	118.3980	1.689	18	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	H(NCC)	118.3282	3.769	10	118.3282	14.204	10	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	H(NCC)	118.7190	1.513	22	118.7190	2.288	22	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CSeCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CSeCH)(COO)(NCH)(H)	H(NCC)	118.4390	0.180	2	118.4390	0.032	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	117.3662	0.257	4	117.3662	0.066	4	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CHO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CHO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	119.2240	0.000	1	119.2240	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNN)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNN)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	115.8590	0.000	1	115.8590	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	116.7398	1.413	9	116.7398	1.998	9	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CC3)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CC3)(CNO)(NCH)(H)	H(NCC)	121.6050	0.232	2	121.6050	0.054	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	120.5795	0.725	2	120.5795	0.525	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	120.5890	0.000	1	120.5890	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	117.0772	2.724	6	117.0772	7.419	6	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	128.4700	0.000	1	128.4700	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	113.6110	2.749	2	113.6110	7.558	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	119.6520	0.489	7	119.6520	0.239	7	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	119.8035	1.585	2	119.8035	2.511	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	117.7640	0.000	1	117.7640	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	117.7500	0.000	1	117.7500	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	118.0980	0.000	1	118.0980	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	110.8770	0.000	1	110.8770	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	117.8073	0.636	6	117.8073	0.404	6	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	118.8010	0.000	1	118.8010	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CAsHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CAsHH)(COO)(NCH)(H)	H(NCC)	119.1000	0.000	1	119.1000	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CCH)(NCH)(H)	H(NCC)	119.6707	0.008	3	119.6707	0.000	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	119.1959	0.917	13	119.1959	0.840	13	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	118.9600	0.000	1	118.9600	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	118.8675	0.440	6	118.8675	0.194	6	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CCO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CCO)(NCH)(H)	H(NCC)	120.3140	0.000	1	120.3140	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	119.4788	1.432	41	119.4788	2.049	41	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	119.5443	1.428	18	119.5443	2.038	18	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(COS)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(COS)(NCH)(H)	H(NCC)	119.9330	0.260	2	119.9330	0.068	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHI)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHI)(CNO)(NCH)(H)	H(NCC)	119.8180	0.000	1	119.8180	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHO)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHO)(CCH)(NCH)(H)	H(NCC)	118.9960	0.000	1	118.9960	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHO)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHO)(CNO)(NCH)(H)	H(NCC)	117.4100	0.000	1	117.4100	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHO)(COO)(NCH)(H)	H(NCC)	119.7080	1.186	4	119.7080	1.405	4	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	H(NCC)	119.4770	0.000	1	119.4770	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(NCC)	119.4295	0.829	2	119.4295	0.688	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	117.9850	0.000	1	117.9850	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(NCC)	117.1410	0.000	1	117.1410	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	H(NCC)	117.5670	0.000	1	117.5670	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	H(NCC)	125.5340	0.000	1	125.5340	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	H(NCC)	119.8760	0.000	1	119.8760	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]CH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]CH)(COO)(NCH)(H)	H(NCC)	118.0540	0.000	1	118.0540	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	118.9514	2.080	52	118.9514	4.326	52	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(NCC)	118.3560	3.181	3	118.3560	10.120	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	119.7404	1.463	23	119.7404	2.141	23	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	H(NCC)	108.6250	0.000	1	108.6250	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(NCC)	119.3070	0.000	1	119.3070	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CH3)(CHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CH3)(CHN)(NCH)(H)	H(NCC)	119.2210	0.000	1	119.2210	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CH3)(CHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CH3)(CHO)(NCH)(H)	H(NCC)	120.5290	0.000	1	120.5290	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	119.5950	1.946	45	119.5950	3.786	45	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	119.3763	1.682	3	119.3763	2.830	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHI)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHI)(COO)(NCH)(H)	H(NCC)	120.1050	0.000	1	120.1050	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	H(NCC)	119.1669	4.352	12	119.1669	18.940	12	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHO)(COO)(NCH)(H)	H(NCC)	121.1210	0.000	1	121.1210	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHS)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHS)(COO)(NCH)(H)	H(NCC)	119.4453	0.325	3	119.4453	0.105	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]HH)(COO)(NCH)(H)	H(NCC)	118.8050	0.000	1	118.8050	0.000	1	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CPdN)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CPdN)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	116.9950	0.156	2	116.9950	0.024	2	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CSS)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CSS)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	118.5070	0.343	3	118.5070	0.117	3	118.8431	3.774	1106	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:N-3:N-3:H-1:	N-3:	N(CCHN)(CNO)(H)	C(CCHH)(NCH)2(H)	H(NCC)	N(CCHN)(CNO)(H)	C(CCHH)(NCH)2(H)	H(NCC)	118.8040	0.000	1	118.8040	0.000	1	118.8040	0.000	1	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:N-3:H-1:	N-3:	N(CC[3]CH)(COO)(H)	C(C[3]C[3]2H)(COO)(NCH)(H)	H(NCC)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]2H)(COO)(NCH)(H)	H(NCC)	119.9835	1.136	4	119.9835	1.291	4	119.9835	1.291	4	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[5,6]C[6a]H)(COO)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[5,6]C[6a]H)(COO)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	121.1880	0.000	1	121.1880	0.000	1	121.1880	0.000	1	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	H(NCC)	118.9560	0.000	2	118.9560	0.000	2	119.5048	0.426	4	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	H(NCC)	120.0535	0.272	2	120.0535	0.074	2	119.5048	0.426	4	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	118.4295	0.303	2	118.4295	0.092	2	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.0130	0.000	1	119.0130	0.000	1	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.3420	0.000	1	119.3420	0.000	1	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	121.9350	0.000	1	121.9350	0.000	1	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.1937	0.399	3	119.1937	0.159	3	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.4320	0.000	1	119.4320	0.000	1	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	120.9720	0.000	1	120.9720	0.000	1	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.8965	1.843	2	119.8965	3.398	2	119.5773	1.362	12	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(NCC)	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(NCC)	119.3860	0.000	1	119.3860	0.000	1	118.7925	0.805	4	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(NCC)	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(NCC)	118.5947	0.986	3	118.5947	0.972	3	118.7925	0.805	4	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(NCC)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(NCC)	117.6992	0.617	4	117.6992	0.380	4	118.2824	0.821	7	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(NCC)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(NCC)	118.8350	0.000	1	118.8350	0.000	1	118.2824	0.821	7	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(NCC)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(NCC)	119.6910	0.000	1	119.6910	0.000	1	118.2824	0.821	7	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	H(NCC)	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	H(NCC)	118.6540	0.000	1	118.6540	0.000	1	118.2824	0.821	7	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	119.2650	0.000	1	119.2650	0.000	1	119.2650	0.000	1	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C[4a]-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NC[4a]H)(H)	H(NC[4a]C)	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NC[4a]H)(H)	H(NC[4a]C)	119.7790	0.000	1	119.7790	0.000	1	119.7790	0.000	1	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	114.0850	0.000	1	114.0850	0.000	1	116.1305	8.368	2	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	118.1760	0.000	1	118.1760	0.000	1	116.1305	8.368	2	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	116.6425	3.087	2	116.6425	9.527	2	116.6425	9.527	2	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(NCN)	125.4190	0.000	1	125.4190	0.000	1	123.3720	8.380	2	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	H(NCN)	121.3250	0.000	1	121.3250	0.000	1	123.3720	8.380	2	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	122.0785	0.064	2	122.0785	0.004	2	122.0785	0.004	2	118.8616	3.774	1149	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:S-2:	N-3:	N(CCCS)(CCO)(H)	C(CCHO)(COO)(NCH)(SC)	H(NCC)	N(CCCS)(CCO)(H)	C(CCHO)(COO)(NCH)(SC)	H(NCC)	116.6050	0.000	1	116.6050	0.000	1	116.6050	0.000	1	116.6050	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCHH)(COO)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCHH)(COO)2(NCH)	H(NCC)	120.0480	0.000	1	120.0480	0.000	1	115.3070	22.611	3	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CC[6a]HH)(CNO)(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CNO)(COO)(NCH)	H(NCC)	110.5380	0.000	1	110.5380	0.000	1	115.3070	22.611	3	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CC[6]HH)(CHH)2(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CC[6]HH)(CHH)2(NCH)	H(NCC)	115.3350	0.000	1	115.3350	0.000	1	115.3070	22.611	3	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]2C[5])(CNN)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	H(NCC)	N(CC[6a]2C[5])(CNN)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	H(NCC)	115.9225	0.575	2	115.9225	0.330	2	115.9225	0.330	2	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N-3:C-3:	N-3:	N(CC[6a]C[5]C)(C[6a]C[6a]2)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	N(CC[6a]C[5]C)(C[6a]C[6a]2)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	106.5850	0.000	1	106.5850	0.000	1	106.5850	0.000	1	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6,6]C[6a]2)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)2(NC[6a]H)	H(NC[6a]C)	N(CC[6,6]C[6a]2)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)2(NC[6a]H)	H(NC[6a]C)	111.1330	0.000	1	111.1330	0.000	1	111.1330	0.000	1	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:N-3:C-3:	N-3:	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C[6a]-3:H-1:	C[6]-4:C[6a]-3:N-3:C-3:	N-3:	N(CC[6a]C[6]C)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	N(CC[6a]C[6]C)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	117.1920	0.942	2	117.1920	0.887	2	117.1920	0.887	2	114.2353	16.031	10	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCC)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCC)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	115.9700	0.000	1	115.9700	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	H(NCC)	116.2500	0.068	2	116.2500	0.005	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCC)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCC)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	116.4630	0.000	1	116.4630	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.0910	0.000	1	118.0910	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCN)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCN)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	116.4710	0.257	2	116.4710	0.066	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.1665	2.034	11	118.1665	4.136	11	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	118.4943	0.951	3	118.4943	0.904	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	H(NCC)	117.9771	1.211	10	117.9771	1.467	10	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CCHO)(NCH)(H)	H(NCC)	111.8910	0.000	1	111.8910	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CCHS)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CCHS)(NCH)(H)	H(NCC)	118.4670	0.000	1	118.4670	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	129.7970	0.000	1	129.7970	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	117.3953	0.536	4	117.3953	0.287	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCCH)2(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCCH)2(NCH)(H)	H(NCC)	118.2159	0.678	10	118.2159	0.459	10	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CC3)(NCH)(H)	H(NCC)	123.6760	0.000	1	123.6760	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	115.8080	0.000	1	115.8080	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CF3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CF3)(NCH)(H)	H(NCC)	116.8730	0.303	3	116.8730	0.092	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	116.8558	2.586	8	116.8558	6.689	8	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	118.7440	1.091	4	118.7440	1.190	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	120.1525	2.290	2	120.1525	5.246	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	H(NCC)	116.7507	2.122	3	116.7507	4.504	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCHO)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCHO)(CHHO)(NCH)(H)	H(NCC)	119.1030	0.000	1	119.1030	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	H(NCC)	113.9040	0.000	1	113.9040	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	H(NCC)	114.9802	4.417	4	114.9802	19.510	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	H(NCC)	120.4490	0.000	1	120.4490	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCCH)(NCH)(H)	H(NCC)	118.9600	0.000	1	118.9600	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	H(NCC)	118.1433	0.654	18	118.1433	0.427	18	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(NCC)	118.9538	0.944	6	118.9538	0.892	6	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	117.5833	1.052	3	117.5833	1.106	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	H(NCC)	118.3070	0.000	1	118.3070	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(NCC)	115.5670	0.972	4	115.5670	0.945	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(NCC)	117.7410	0.000	1	117.7410	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	H(NCC)	118.7100	0.101	3	118.7100	0.010	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	H(NCC)	118.4300	0.000	1	118.4300	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	H(NCC)	117.4667	0.040	3	117.4667	0.002	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CClCH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CClCH)(CCHH)(NCH)(H)	H(NCC)	118.4373	1.170	3	118.4373	1.368	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.3765	2.234	22	118.3765	4.989	22	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHN)2(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHN)2(NCH)(H)	H(NCC)	119.5560	0.000	1	119.5560	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	117.9160	0.000	1	117.9160	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	H(NCC)	117.6067	2.077	3	117.6067	4.313	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	H(NCC)	116.3113	1.778	3	116.3113	3.163	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.9945	2.856	2	117.9945	8.157	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	H(NCC)	116.0426	2.948	74	116.0426	8.690	74	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	116.6600	1.510	2	116.6600	2.281	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	117.7055	1.548	2	117.7055	2.396	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	119.2070	0.642	4	119.2070	0.412	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	115.7970	0.000	1	115.7970	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	H(NCC)	118.6869	0.691	14	118.6869	0.478	14	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.2242	2.521	15	118.2242	6.355	15	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	118.4510	1.352	9	118.4510	1.828	9	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CHHP)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CHHP)(CC3)(NCH)(H)	H(NCC)	115.9610	0.000	1	115.9610	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	H(NCC)	114.9942	2.599	9	114.9942	6.753	9	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	113.1255	2.841	4	113.1255	8.069	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CCCH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CCCH)(CH3)(NCH)(H)	H(NCC)	117.9730	0.000	1	117.9730	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	118.0690	0.000	1	118.0690	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	118.2025	0.203	2	118.2025	0.041	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CCHH)2(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CCHH)2(NCH)(H)	H(NCC)	116.2900	0.000	1	116.2900	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.6287	2.066	35	117.6287	4.267	35	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CHHN)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CHHN)(CC3)(NCH)(H)	H(NCC)	117.5005	0.869	2	117.5005	0.755	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CBrCH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CBrCH)(CH3)(NCH)(H)	H(NCC)	124.7000	0.000	1	124.7000	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CCHH)(NCH)(H)	H(NCC)	118.5649	1.597	11	118.5649	2.552	11	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CCHO)(NCH)(H)	H(NCC)	119.9500	3.267	4	119.9500	10.674	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CCHS)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CCHS)(NCH)(H)	H(NCC)	120.6750	0.000	1	120.6750	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	119.7960	1.092	3	119.7960	1.192	3	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CHHO)(NCH)(H)	H(NCC)	118.1820	0.000	1	118.1820	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)2(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)2(NCH)(H)	H(NCC)	118.0305	1.032	6	118.0305	1.064	6	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCFF)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCFF)(CHHO)(NCH)(H)	H(NCC)	117.9470	0.000	1	117.9470	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CCHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CCHN)(NCH)(H)	H(NCC)	122.4460	0.000	1	122.4460	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	117.7140	0.867	2	117.7140	0.752	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	118.5165	0.342	4	118.5165	0.117	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	117.6630	1.110	2	117.6630	1.232	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)2(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)2(NCH)(H)	H(NCC)	119.0215	1.989	2	119.0215	3.956	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHN)(CH3)(NCH)(H)	H(NCC)	118.2090	0.000	1	118.2090	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	H(NCC)	119.3470	0.437	2	119.3470	0.191	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	H(NCC)	121.4270	0.000	1	121.4270	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]CO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]CO)(CH3)(NCH)(H)	H(NCC)	117.8310	0.160	2	117.8310	0.026	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	H(NCC)	118.5865	1.322	4	118.5865	1.747	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(NCC)	117.5725	1.382	6	117.5725	1.910	6	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	H(NCC)	118.5540	0.815	2	118.5540	0.664	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	H(NCC)	118.7020	0.321	2	118.7020	0.103	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	H(NCC)	117.5230	0.000	1	117.5230	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]HH)(CPdOO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CPdOO)(NCH)(H)	H(NCC)	119.7440	0.000	1	119.7440	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	H(NCC)	119.4168	0.885	4	119.4168	0.783	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHN)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHN)(CC3)(NCH)(H)	H(NCC)	118.9140	0.000	1	118.9140	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	122.3575	2.017	2	122.3575	4.070	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	119.1240	0.546	5	119.1240	0.298	5	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COP)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(COP)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.6930	0.489	2	118.6930	0.239	2	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CPS)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CPS)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.8510	0.000	1	117.8510	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CPdN)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CPdN)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.3800	1.030	4	117.3800	1.060	4	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CPdN)(H)	C(CHHO)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CPdN)(H)	C(CHHO)(CC3)(NCH)(H)	H(NCC)	117.0030	0.000	1	117.0030	0.000	1	117.6526	5.874	411	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(CCHP)(CNS)(H)	C(CC3)(PO3)(NCH)(H)	H(NCC)	N(CCHP)(CNS)(H)	C(CC3)(PO3)(NCH)(H)	H(NCC)	120.4780	0.000	1	120.4780	0.000	1	119.8784	2.173	5	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(CCHP)(CNS)(H)	C(CCCH)(PO3)(NCH)(H)	H(NCC)	N(CCHP)(CNS)(H)	C(CCCH)(PO3)(NCH)(H)	H(NCC)	121.9150	0.000	1	121.9150	0.000	1	119.8784	2.173	5	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(CCHP)(CNS)(H)	C(CCHH)(PO3)(NCH)(H)	H(NCC)	N(CCHP)(CNS)(H)	C(CCHH)(PO3)(NCH)(H)	H(NCC)	117.9590	0.000	1	117.9590	0.000	1	119.8784	2.173	5	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(CCHP)(CNS)(H)	C(CH3)(PO3)(NCH)(H)	H(NCC)	N(CCHP)(CNS)(H)	C(CH3)(PO3)(NCH)(H)	H(NCC)	119.1700	0.000	1	119.1700	0.000	1	119.8784	2.173	5	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(CCHP)(COO)(H)	C(CCHH)(PCOO)(NCH)(H)	H(NCC)	N(CCHP)(COO)(H)	C(CCHH)(PCOO)(NCH)(H)	H(NCC)	119.8700	0.000	1	119.8700	0.000	1	119.8784	2.173	5	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:S-4:N-3:H-1:	N-3:	N(CCHS)(COO)(H)	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	H(NCC)	N(CCHS)(COO)(H)	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	H(NCC)	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3]-4:C-4:N-3:H-1:	N-3:	N(CC[3]CH)(COO)(H)	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	H(NCC)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	H(NCC)	117.8875	2.565	2	117.8875	6.578	2	117.8875	6.578	2	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:	N(CC[3x6]CH)(CCO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(NCC)	N(CC[3x6]CH)(CCO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(NCC)	119.6870	0.000	1	119.6870	0.000	1	118.4047	1.520	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:	N(CC[3x6]CH)(CCS)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(NCC)	N(CC[3x6]CH)(CCS)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(NCC)	117.1290	0.000	1	117.1290	0.000	1	118.4047	1.520	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:	N(CC[3x6]CH)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(NCC)	N(CC[3x6]CH)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(NCC)	117.1760	0.000	1	117.1760	0.000	1	118.4047	1.520	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(NCC)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(NCC)	119.1910	0.000	1	119.1910	0.000	1	118.4047	1.520	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	H(NCC)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	H(NCC)	118.6225	1.452	2	118.6225	2.107	2	118.4047	1.520	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CCCH)(NCH)(H)	H(NCC)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CCCH)(NCH)(H)	H(NCC)	119.1510	0.000	1	119.1510	0.000	1	119.3048	0.354	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	H(NCC)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	H(NCC)	119.0530	0.163	3	119.0530	0.026	3	119.3048	0.354	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHO)(NCH)(H)	H(NCC)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHO)(NCH)(H)	H(NCC)	120.4980	0.000	1	120.4980	0.000	1	119.3048	0.354	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[4]-4:C-4:N-3:H-1:	N-3:	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHS)(NCH)(H)	H(NCC)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHS)(NCH)(H)	H(NCC)	119.0210	0.000	1	119.0210	0.000	1	119.3048	0.354	6	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-4:N-3:H-1:	N-3:	N(CC[5,6]CH)(CCO)(H)	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	H(NCC)	N(CC[5,6]CH)(CCO)(H)	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	H(NCC)	117.9850	0.255	2	117.9850	0.065	2	117.9850	0.065	2	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(NCC)	118.3620	0.000	1	118.3620	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	117.8350	0.000	1	117.8350	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	H(NCC)	117.8490	0.071	2	117.8490	0.005	2	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	H(NCC)	117.4440	0.000	1	117.4440	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(NCC)	118.7200	0.000	1	118.7200	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCO)(H)	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCO)(H)	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	H(NCC)	119.3190	0.000	1	119.3190	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	118.0230	1.198	3	118.0230	1.434	3	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	H(NCC)	114.6210	0.000	1	114.6210	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	H(NCC)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	H(NCC)	119.4610	0.376	2	119.4610	0.142	2	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CNO)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CNO)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(NCC)	118.3335	0.118	2	118.3335	0.014	2	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(NCC)	117.4445	0.501	2	117.4445	0.251	2	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(NCC)	117.7130	0.266	2	117.7130	0.071	2	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	111.1150	0.000	1	111.1150	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCHH)(NCH)(H)	H(NCC)	117.7190	0.000	1	117.7190	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	H(NCC)	118.3200	0.000	1	118.3200	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CHHO)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CHHO)(NCH)(H)	H(NCC)	120.6790	0.000	1	120.6790	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	H(NCC)	120.4193	1.333	3	120.4193	1.777	3	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	H(NCC)	119.3860	0.000	1	119.3860	0.000	1	118.1648	3.841	27	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[5]C[6]H)(CCO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	H(NCC)	N(CC[5]C[6]H)(CCO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	H(NCC)	119.2670	0.000	1	119.2670	0.000	1	119.2670	0.000	1	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:S-4:N-3:H-1:	N-3:	N(CC[5]HS)(COO)(H)	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	H(NCC)	N(CC[5]HS)(COO)(H)	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	H(NCC)	121.5070	0.000	1	121.5070	0.000	1	121.5070	0.000	1	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	H(NCC)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	H(NCC)	118.2507	0.984	4	118.2507	0.968	4	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(NCC)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(NCC)	117.3380	0.552	2	117.3380	0.304	2	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	H(NCC)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	H(NCC)	121.4530	0.000	1	121.4530	0.000	1	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(NCC)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(NCC)	112.7120	0.000	1	112.7120	0.000	1	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(NCC)	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(NCC)	116.3640	1.363	2	116.3640	1.859	2	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	H(NCC)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	H(NCC)	116.9765	2.787	2	116.9765	7.766	2	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	H(NCC)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	H(NCC)	119.0370	0.325	2	119.0370	0.106	2	117.6142	4.728	14	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	Si-4:C-4:N-3:H-1:	N-3:	N(CSiCH)(CNO)(H)	C(SiCCO)(CCHH)(NCH)(H)	H(NCC)	N(CSiCH)(CNO)(H)	C(SiCCO)(CCHH)(NCH)(H)	H(NCC)	119.9185	1.356	2	119.9185	1.837	2	119.9185	1.837	2	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCCH)(CFFH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCCH)(CFFH)(NHS)(H)	H(NCS)	121.5690	0.000	1	121.5690	0.000	1	119.5740	6.215	7	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHH)(CF3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHH)(CF3)(NHS)(H)	H(NCS)	119.6960	0.491	2	119.6960	0.241	2	119.5740	6.215	7	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	H(NCS)	121.7100	0.000	2	121.7100	0.000	2	119.5740	6.215	7	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	H(NCS)	117.4840	0.000	1	117.4840	0.000	1	119.5740	6.215	7	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CC3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CC3)(NHS)(H)	H(NCS)	115.1530	0.000	1	115.1530	0.000	1	119.5740	6.215	7	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(NCS)	120.7000	0.000	1	120.7000	0.000	1	121.2465	0.597	2	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(NCS)	121.7930	0.000	1	121.7930	0.000	1	121.2465	0.597	2	117.8000	5.671	487	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC3)(CCO)(H)	C(CH3)2(NCH)(CN)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)2(NCH)(CN)	H(NCC)	114.4285	4.963	2	114.4285	24.633	2	115.3370	14.793	3	115.3267	15.314	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC3)(COO)(H)	C(CCCH)(CCHH)(NCH)(CC)	H(NCC)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(NCH)(CC)	H(NCC)	117.1540	0.000	1	117.1540	0.000	1	115.3370	14.793	3	115.3267	15.314	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:P-4:N-3:C-2:	N-3:	N(CCCP)(COO)(H)	C(CF3)(PO3)(NCH)(CC)	H(NCC)	N(CCCP)(COO)(H)	C(CF3)(PO3)(NCH)(CC)	H(NCC)	118.0815	1.053	2	118.0815	1.109	2	118.0815	1.109	2	115.3267	15.314	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:2:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	H(NCS)	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	H(NCS)	109.7860	0.000	1	109.7860	0.000	1	109.7860	0.000	1	115.3267	15.314	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	H(NCC)	118.6453	0.525	7	118.6453	0.275	7	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCCH)(CH3)(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(COO)(NCH)	H(NCC)	118.5600	0.000	1	118.5600	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	H(NCC)	118.4038	0.452	4	118.4038	0.204	4	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCHH)2(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCHH)2(COO)(NCH)	H(NCC)	117.9450	0.000	1	117.9450	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCHH)2(CPtC)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCHH)2(CPtC)(NCH)	H(NCC)	117.1805	0.943	2	117.1805	0.888	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CC[6a]HH)2(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CC[6a]HH)2(COO)(NCH)	H(NCC)	118.3960	0.000	1	118.3960	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	H(NCC)	115.0950	0.000	1	115.0950	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)2(CCH)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)2(CCH)(NCH)	H(NCC)	116.5595	0.233	2	116.5595	0.054	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	118.0051	2.162	217	118.0051	4.673	217	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	H(NCC)	118.7113	1.356	45	118.7113	1.839	45	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	H(NCC)	117.8264	1.588	7	117.8264	2.521	7	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCS)(H)	C(CH3)2(COO)(NCH)	H(NCC)	N(CC3)(CCS)(H)	C(CH3)2(COO)(NCH)	H(NCC)	117.7655	0.412	2	117.7655	0.170	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CHO)(H)	C(CC[6a]HH)2(COO)(NCH)	H(NCC)	N(CC3)(CHO)(H)	C(CC[6a]HH)2(COO)(NCH)	H(NCC)	117.2860	0.512	2	117.2860	0.262	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CNO)(H)	C(CCCH)(CH3)(CNO)(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CCCH)(CH3)(CNO)(NCH)	H(NCC)	119.5810	0.000	1	119.5810	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CNO)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	H(NCC)	118.5270	0.000	1	118.5270	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CNO)(H)	C(CC[6]HH)(CCHH)(COO)(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CC[6]HH)(CCHH)(COO)(NCH)	H(NCC)	117.9495	0.182	2	117.9495	0.033	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CCCH)(CCHH)(CNO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(CNO)(NCH)	H(NCC)	108.5500	0.000	1	108.5500	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CCCH)(CCHH)(COO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(COO)(NCH)	H(NCC)	114.3120	0.000	1	114.3120	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CCCH)(CH3)(CNO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CCCH)(CH3)(CNO)(NCH)	H(NCC)	119.9840	0.163	2	119.9840	0.026	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CCHH)2(COO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CCHH)2(COO)(NCH)	H(NCC)	118.2750	0.107	2	118.2750	0.012	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	H(NCC)	124.5720	0.000	1	124.5720	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	118.8020	1.323	27	118.8020	1.749	27	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CH3)2(COO)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CH3)2(COO)(NCH)	H(NCC)	119.4090	0.000	1	119.4090	0.000	1	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(COO)(H)	C(CH3)2(COS)(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CH3)2(COS)(NCH)	H(NCC)	118.8875	0.162	2	118.8875	0.026	2	118.1634	4.114	333	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:N-3:	N-3:	N(CC[5]CC)(CCO)(H)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	H(NCC)	N(CC[5]CC)(CCO)(H)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	H(NCC)	117.3140	0.000	1	117.3140	0.000	1	117.3140	0.000	1	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:N-3:	N-3:	N(CC[6]CC)(CCO)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	H(NCC)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	H(NCC)	120.0330	0.000	1	120.0330	0.000	1	120.0330	0.000	1	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(SCO)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	H(NCS)	117.8535	0.647	2	117.8535	0.419	2	117.8535	0.419	2	118.1646	4.079	337	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:B-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(BHN)(H)	C(CH3)3(NBH)	H(NBC)	N(CC3)(BHN)(H)	C(CH3)3(NBH)	H(NBC)	110.8330	0.000	2	110.8330	0.000	2	110.8330	0.000	2	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCC)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CCC)(H)	C(CH3)3(NCH)	H(NCC)	114.3840	1.116	8	114.3840	1.245	8	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCH)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CCH)(H)	C(CH3)3(NCH)	H(NCC)	116.8125	0.152	2	116.8125	0.023	2	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCN)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CCN)(H)	C(CH3)3(NCH)	H(NCC)	116.6004	1.698	13	116.6004	2.883	13	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	116.4833	1.065	6	116.4833	1.135	6	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CC[5]HH)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CC[5]HH)(CH3)2(NCH)	H(NCC)	116.7550	0.000	1	116.7550	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CC[6a]HH)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CH3)2(NCH)	H(NCC)	115.1733	0.882	3	115.1733	0.778	3	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CC[6a]HN)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CC[6a]HN)(CH3)2(NCH)	H(NCC)	117.0960	0.000	1	117.0960	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	H(NCC)	116.8525	2.442	76	116.8525	5.963	76	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	117.4020	0.000	1	117.4020	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CHHO)3(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CHHO)3(NCH)	H(NCC)	116.1097	0.790	4	116.1097	0.624	4	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CHHS)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CHHS)(CH3)2(NCH)	H(NCC)	115.9127	5.878	3	115.9127	34.550	3	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CHNO)(CH3)2(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CHNO)(CH3)2(NCH)	H(NCC)	127.5140	0.000	1	127.5140	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCS)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CCS)(H)	C(CH3)3(NCH)	H(NCC)	114.6680	0.000	1	114.6680	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNN)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CNN)(H)	C(CH3)3(NCH)	H(NCC)	116.1302	1.010	5	116.1302	1.020	5	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	H(NCC)	116.8975	2.002	23	116.8975	4.006	23	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNO)(H)	C(CHHN)3(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CHHN)3(NCH)	H(NCC)	118.5380	0.000	1	118.5380	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNS)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CC3)(CNS)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	111.4690	7.635	2	111.4690	58.298	2	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNS)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CNS)(H)	C(CH3)3(NCH)	H(NCC)	114.9858	0.351	5	114.9858	0.123	5	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(COO)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	118.4775	0.155	2	118.4775	0.024	2	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(COO)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CH3)3(NCH)	H(NCC)	117.4390	0.000	1	117.4390	0.000	1	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(COO)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	N(CC3)(COO)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	114.5865	0.131	2	114.5865	0.017	2	116.5502	6.152	161	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:P-4:P-4:N-3:	N-3:	N(CCPP)(CCO)(H)	C(CCHH)(PO3)2(NCH)	H(NCC)	N(CCPP)(CCO)(H)	C(CCHH)(PO3)2(NCH)	H(NCC)	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:N-3:	N-3:	N(CC[5]CC)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	H(NCC)	N(CC[5]CC)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	H(NCC)	116.7170	0.000	1	116.7170	0.000	1	116.7170	0.000	1	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-4:N-3:	N-3:	N(CC[6]CC)(CCO)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	H(NCC)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	H(NCC)	117.2340	0.090	3	117.2340	0.008	3	117.2340	0.008	3	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	H(NCS)	110.5395	6.452	2	110.5395	41.633	2	110.5395	41.633	2	116.4333	6.891	170	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	5:3:1:1:	3:	C-4:C-3:H-1:	C[3x3,3x5,12x6]-5:N-3:H-1:H-1:	N-3:	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(NCC)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(NCC)	119.2390	0.000	1	119.2390	0.000	1	118.6360	0.727	2	118.8173	0.462	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	5:3:1:1:	3:	C-4:C-3:H-1:	C[3x3,3x5,12x6]-5:N-3:H-1:H-1:	N-3:	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(NCC)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(NCC)	118.0330	0.000	1	118.0330	0.000	1	118.6360	0.727	2	118.8173	0.462	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	5:3:1:1:	3:	C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:N-3:H-1:H-1:	N-3:	N(CC[3x3,4,3x5,14x6]HH)(CCO)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NCH)(H)2	H(NCC)	N(CC[3x3,4,3x5,14x6]HH)(CCO)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NCH)(H)2	H(NCC)	119.1800	0.000	1	119.1800	0.000	1	119.1800	0.000	1	118.8173	0.462	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	6:3:1:1:	3:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	N-3:	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(NCC)	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(NCC)	116.7375	0.105	2	116.7375	0.011	2	116.9563	0.149	3	116.9563	0.149	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:3:1:	6:3:1:1:	3:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	N-3:	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(NCC)	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(NCC)	117.3940	0.000	1	117.3940	0.000	1	116.9563	0.149	3	116.9563	0.149	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)2(H)	C(NCH)(H)3	H(NCC)	N(CH3)2(H)	C(NCH)(H)3	H(NCC)	122.0240	2.706	15	122.0240	7.321	15	121.5374	8.317	17	121.1899	10.000	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CRuNS)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CRuNS)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.8875	0.614	2	117.8875	0.378	2	121.5374	8.317	17	121.1899	10.000	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	P-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(PC[6a]BO)(CH3)(H)	C(NHP)(H)3	H(NCP)	N(PC[6a]BO)(CH3)(H)	C(NHP)(H)3	H(NCP)	115.2840	0.000	1	115.2840	0.000	1	115.2840	0.000	1	121.1899	10.000	18	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:2:1:1:	3:	S-4:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	H(NCS)	117.6700	0.000	1	117.6700	0.000	1	117.6700	0.000	1	117.6700	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	122.6290	10.959	2	122.6290	120.094	2	122.6290	120.094	2	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	121.8405	0.026	2	121.8405	0.001	2	122.8141	1.515	14	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	122.7650	0.000	1	122.7650	0.000	1	122.8141	1.515	14	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	123.0161	1.475	9	123.0161	2.177	9	122.8141	1.515	14	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)2(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)2(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	122.8910	0.000	1	122.8910	0.000	1	122.8141	1.515	14	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	122.9150	0.000	1	122.9150	0.000	1	122.8141	1.515	14	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PC[6]Fe2)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PC[6]Fe2)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	116.0410	0.000	1	116.0410	0.000	1	118.2902	2.247	13	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	120.5420	0.000	1	120.5420	0.000	1	118.2902	2.247	13	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PN3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PN3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	117.9200	0.000	1	117.9200	0.000	1	118.2902	2.247	13	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PNNO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PNNO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	118.9614	0.996	7	118.9614	0.992	7	118.2902	2.247	13	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PNNS)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PNNS)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	115.9140	0.000	1	115.9140	0.000	1	118.2902	2.247	13	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PO3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PO3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	117.3130	0.190	2	117.3130	0.036	2	118.2902	2.247	13	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	119.5107	0.692	3	119.5107	0.479	3	120.1070	0.563	7	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(NCS)	120.5600	0.074	2	120.5600	0.005	2	120.1070	0.563	7	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SNOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SNOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	120.5485	0.739	2	120.5485	0.546	2	120.1070	0.563	7	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(SO3)(H)	C(NHS)2(H)2	H(NCS)	N(CHHN)(SO3)(H)	C(NHS)2(H)2	H(NCS)	129.5910	0.000	1	129.5910	0.000	1	129.5910	0.000	1	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	122.5630	0.000	1	122.5630	0.000	1	122.2510	0.250	3	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	122.5160	0.000	1	122.5160	0.000	1	122.2510	0.250	3	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]O[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]O[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	121.6740	0.000	1	121.6740	0.000	1	122.2510	0.250	3	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[5]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[5]H)(NHS)(H)2	H(NCS)	121.1590	0.000	1	121.1590	0.000	1	120.0863	1.751	12	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]O)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]O)(NHS)(H)2	H(NCS)	119.2430	0.000	1	119.2430	0.000	1	120.0863	1.751	12	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	H(NCS)	120.0515	1.223	2	120.0515	1.495	2	120.0863	1.751	12	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	H(NCS)	121.0895	1.685	2	121.0895	2.839	2	120.0863	1.751	12	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	H(NCS)	119.7253	1.433	6	119.7253	2.053	6	120.0863	1.751	12	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(NHS)(H)2	H(NCS)	120.6610	0.000	1	120.6610	0.000	1	120.6610	0.000	1	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CHHN)(H)	C(NHS)2(H)2	H(NCS)	N(SC[6a]OO)(CHHN)(H)	C(NHS)2(H)2	H(NCS)	118.1420	0.682	4	118.1420	0.465	4	118.1420	0.465	4	120.5927	8.135	57	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(NCC)	121.0165	0.320	2	121.0165	0.103	2	121.0165	0.103	2	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C-3:N-3:H-1:	N-3:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	H(NCS)	120.5120	0.000	1	120.5120	0.000	1	120.5120	0.000	1	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	H(NCS)	118.7125	0.824	2	118.7125	0.679	2	118.7125	0.679	2	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	H(NCS)	118.6845	0.419	2	118.6845	0.176	2	119.3850	0.908	5	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(NCS)	118.7650	0.000	1	118.7650	0.000	1	119.3850	0.908	5	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(NCS)	120.5520	0.000	1	120.5520	0.000	1	119.3850	0.908	5	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(NCS)	120.2390	0.000	1	120.2390	0.000	1	119.3850	0.908	5	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	117.0190	0.000	1	117.0190	0.000	1	117.0190	0.000	1	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	P-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(PC[6a]2Se)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NHP)(H)	H(NCP)	N(PC[6a]2Se)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NHP)(H)	H(NCP)	117.9490	0.000	1	117.9490	0.000	1	117.9490	0.000	1	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	P[5]-4:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	H(NP[5]C)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	H(NP[5]C)	117.0875	0.582	2	117.0875	0.339	2	117.0875	0.339	2	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	S-4:C-4:H-1:	C[6]-3:C[6]-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	H(NCS)	120.6190	0.000	1	120.6190	0.000	1	120.6190	0.000	1	119.1105	2.204	15	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	122.4480	0.000	1	122.4480	0.000	1	121.4720	0.761	3	118.1716	23.003	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	120.9840	0.304	2	120.9840	0.092	2	121.4720	0.761	3	118.1716	23.003	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:Si-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(SiC3)(H)	C(C[6a]C[6a]2)3(NSiH)	H(NSiC)	N(CC[6a]3)(SiC3)(H)	C(C[6a]C[6a]2)3(NSiH)	H(NSiC)	111.1240	0.000	1	111.1240	0.000	1	111.1240	0.000	1	118.1716	23.003	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(PC[6a]2Se)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NHP)	H(NCP)	N(PC[6a]2Se)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NHP)	H(NCP)	115.3180	0.000	1	115.3180	0.000	1	115.3180	0.000	1	118.1716	23.003	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	120.8660	0.000	1	120.8660	0.000	1	120.8660	0.000	1	120.8660	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[6a]2C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(CH3)(NHS)	H(NCS)	N(CC[6a]2C)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(CH3)(NHS)	H(NCS)	116.8170	0.096	2	116.8170	0.009	2	116.8170	0.009	2	116.8170	0.009	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	121.3990	0.305	2	121.3990	0.093	2	121.6867	0.295	3	119.4030	4.993	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]N[5]C)(CCHH)(H)	C(NC[5]H)(CCCH)(H)2	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCHH)(H)	C(NC[5]H)(CCCH)(H)2	H(NC[5]C)	122.2620	0.000	1	122.2620	0.000	1	121.6867	0.295	3	119.4030	4.993	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(P[6]N[6]2O)(CCHH)(H)	C(NP[6]H)(CHHO)(H)2	H(NP[6]C)	N(P[6]N[6]2O)(CCHH)(H)	C(NP[6]H)(CHHO)(H)2	H(NP[6]C)	117.2310	0.000	1	117.2310	0.000	1	117.6902	0.663	4	119.4030	4.993	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(P[6]O[6]2O)(CCHH)(H)	C(NP[6]H)(CCHH)(H)2	H(NP[6]C)	N(P[6]O[6]2O)(CCHH)(H)	C(NP[6]H)(CCHH)(H)2	H(NP[6]C)	117.3030	0.000	1	117.3030	0.000	1	117.6902	0.663	4	119.4030	4.993	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(P[6]O[6]2S)(CCHH)(H)	C(NP[6]H)(CHHN)(H)2	H(NP[6]C)	N(P[6]O[6]2S)(CCHH)(H)	C(NP[6]H)(CHHN)(H)2	H(NP[6]C)	118.1135	1.126	2	118.1135	1.269	2	117.6902	0.663	4	119.4030	4.993	7	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	119.9020	0.000	1	119.9020	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	125.2360	0.000	1	125.2360	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	123.3950	0.000	1	123.3950	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	120.6710	0.000	1	120.6710	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	123.1210	0.000	1	123.1210	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	121.2910	0.000	1	121.2910	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	121.2380	0.000	1	121.2380	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	122.5610	0.000	1	122.5610	0.000	1	122.1769	2.999	8	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(PIrCC)(H)	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	H(NCP)	N(CC[5]CH)(PIrCC)(H)	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	H(NCP)	117.6500	0.000	1	117.6500	0.000	1	117.6500	0.000	1	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PCOS)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PCOS)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	117.1100	0.000	1	117.1100	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2B)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2B)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	117.0860	0.000	1	117.0860	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	H(NCP)	118.9390	0.000	1	118.9390	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	114.4200	0.000	1	114.4200	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	119.4920	0.000	1	119.4920	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PN3)(H)	C(C[6a]C[6a]2)(CC[6]N[5]H)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PN3)(H)	C(C[6a]C[6a]2)(CC[6]N[5]H)(NHP)(H)	H(NCP)	123.1640	0.000	1	123.1640	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(NCP)	116.2065	1.271	2	116.2065	1.615	2	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	118.3473	3.106	3	118.3473	9.646	3	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	H(NCP)	117.6630	0.000	1	117.6630	0.000	1	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	118.5010	1.728	4	118.5010	2.986	4	118.0833	5.459	16	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:Si-4:N-3:H-1:	N-3:	N(CC[6a]SiH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHP)(H)	H(NCP)	N(CC[6a]SiH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHP)(H)	H(NCP)	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(NCS)	117.9390	0.000	1	117.9390	0.000	1	117.9390	0.000	1	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCOO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCOO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(NCS)	122.5450	0.000	1	122.5450	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(NCS)	120.2050	0.000	1	120.2050	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(NCS)	119.5320	0.000	1	119.5320	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	119.1450	0.656	7	119.1450	0.431	7	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	110.4633	7.492	3	110.4633	56.126	3	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	117.7390	1.133	5	117.7390	1.283	5	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(NCS)	119.2620	0.023	2	119.2620	0.001	2	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	H(NCS)	119.5360	0.000	1	119.5360	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(NCS)	120.3080	0.000	1	120.3080	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	H(NCS)	119.9680	0.000	1	119.9680	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	117.7200	0.000	1	117.7200	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	H(NCS)	117.4900	0.000	1	117.4900	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SRhCO)(H)	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SRhCO)(H)	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(NCS)	124.5520	0.000	1	124.5520	0.000	1	118.2492	15.366	26	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(NCS)	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	H(NCS)	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	H(NCS)	117.5800	0.000	1	117.5800	0.000	1	119.1057	1.918	3	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PO3)(NHS)(H)	H(NCS)	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PO3)(NHS)(H)	H(NCS)	119.8685	0.588	2	119.8685	0.345	2	119.1057	1.918	3	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	S-4:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CN[5]O)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CN[5]O)(CH3)(NHS)(H)	H(NCS)	116.9410	0.000	1	116.9410	0.000	1	116.9410	0.000	1	118.7703	10.520	59	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:2:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:C-2:	N-3:	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	H(NCC)	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(CN)	H(NCC)	121.8035	0.008	2	121.8035	0.000	2	121.8035	0.000	2	121.8035	0.000	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:3:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:	N(CC[6a]CC)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	H(NCP)	N(CC[6a]CC)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	H(NCP)	117.0400	0.000	1	117.0400	0.000	1	117.0400	0.000	1	117.0400	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	P[6,6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[6,6]C[6,6]2P)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(NP[6,6]C)	N(P[6,6]C[6,6]2P)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(NP[6,6]C)	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	114.2562	9.136	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[6]N[6]2N)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(NP[6]C)	N(P[6]N[6]2N)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(NP[6]C)	114.0475	3.875	4	114.0475	15.013	4	114.1240	11.289	5	114.2562	9.136	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[6]N[6]2O)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(NP[6]C)	N(P[6]N[6]2O)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(NP[6]C)	114.4300	0.000	1	114.4300	0.000	1	114.1240	11.289	5	114.2562	9.136	6	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	H(NCS)	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CF3)(NHS)	H(NCS)	114.4000	0.000	1	114.4000	0.000	1	115.5315	2.561	2	116.3020	3.061	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	H(NCS)	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(CH3)(NHS)	H(NCS)	116.6630	0.000	1	116.6630	0.000	1	115.5315	2.561	2	116.3020	3.061	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:P-4:N-3:	N-3:	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	H(NCS)	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(CH3)(PO3)(NHS)	H(NCS)	117.8430	0.000	1	117.8430	0.000	1	117.8430	0.000	1	116.3020	3.061	3	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Nb-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(NbNNS)(CC3)(H)	C(NNbH)(CH3)3	H(NNbC)	N(NbNNS)(CC3)(H)	C(NNbH)(CH3)3	H(NNbC)	110.2450	0.000	1	110.2450	0.000	1	110.2450	0.000	1	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Nb[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(Nb[6]N[6]2N)(CC3)(H)	C(NNb[6]H)(CH3)3	H(NNb[6]C)	N(Nb[6]N[6]2N)(CC3)(H)	C(NNb[6]H)(CH3)3	H(NNb[6]C)	110.7810	0.000	1	110.7810	0.000	1	110.7810	0.000	1	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	114.3868	2.982	4	114.3868	8.890	4	113.0761	11.632	30	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2Cu)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2Cu)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	117.9645	8.991	2	117.9645	80.836	2	113.0761	11.632	30	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	112.7170	0.000	1	112.7170	0.000	1	113.0761	11.632	30	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	113.1069	3.522	7	113.1069	12.406	7	113.0761	11.632	30	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	112.1464	2.405	16	112.1464	5.784	16	113.0761	11.632	30	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[6]N[6]2Cl)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	N(P[6]N[6]2Cl)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	113.9060	0.000	1	113.9060	0.000	1	113.8434	1.673	5	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[6]N[6]2N)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	113.8893	1.822	3	113.8893	3.320	3	113.8434	1.673	5	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[6]N[6]2O)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	N(P[6]N[6]2O)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	113.6430	0.000	1	113.6430	0.000	1	113.8434	1.673	5	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Si-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	H(NSiC)	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	H(NSiC)	113.9520	0.000	1	113.9520	0.000	1	113.9520	0.000	1	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Si[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(Si[6]N[6]2H)(CC3)(H)	C(NSi[6]H)(CH3)3	H(NSi[6]C)	N(Si[6]N[6]2H)(CC3)(H)	C(NSi[6]H)(CH3)3	H(NSi[6]C)	112.6290	0.000	1	112.6290	0.000	1	113.4987	1.292	3	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Si[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(Si[6]O[6]2N)(CC3)(H)	C(NSi[6]H)(CH3)3	H(NSi[6]C)	N(Si[6]O[6]2N)(CC3)(H)	C(NSi[6]H)(CH3)3	H(NSi[6]C)	113.9335	1.204	2	113.9335	1.450	2	113.4987	1.292	3	113.0969	9.103	41	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	124.2130	0.000	1	124.2130	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CC3)(NCH)(H)2	H(NCC)	123.2510	0.000	1	123.2510	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	H(NCC)	122.5837	1.643	6	122.5837	2.699	6	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCHN)(NCH)(H)2	H(NCC)	122.5780	0.028	2	122.5780	0.001	2	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	H(NCC)	121.1845	0.295	2	121.1845	0.087	2	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	H(NCC)	122.5856	1.337	23	122.5856	1.787	23	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CHHS)(NCH)(H)2	H(NCC)	122.9570	0.049	4	122.9570	0.002	4	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	123.2160	0.000	1	123.2160	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]3)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]3)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	122.4750	0.000	1	122.4750	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	119.0200	0.000	1	119.0200	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]CN)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]CN)(NCH)(H)2	H(NCC)	123.4120	0.000	1	123.4120	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	123.4549	0.876	8	123.4549	0.767	8	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	119.6760	0.000	1	119.6760	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CErNO)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CErNO)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	132.5970	0.000	1	132.5970	0.000	1	122.8268	3.679	53	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	123.1530	0.000	1	123.1530	0.000	1	123.0525	0.020	2	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	122.9520	0.000	1	122.9520	0.000	1	123.0525	0.020	2	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(PCHW)(H)	C(CH3)(NHP)(H)2	H(NCP)	N(CCHH)(PCHW)(H)	C(CH3)(NHP)(H)2	H(NCP)	114.8780	0.000	1	114.8780	0.000	1	116.2263	2.058	3	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(PCOO)(H)	C(CHHO)(NHP)(H)2	H(NCP)	N(CCHH)(PCOO)(H)	C(CHHO)(NHP)(H)2	H(NCP)	116.0670	0.000	1	116.0670	0.000	1	116.2263	2.058	3	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(POOS)(H)	C(CHHO)(NHP)(H)2	H(NCP)	N(CCHH)(POOS)(H)	C(CHHO)(NHP)(H)2	H(NCP)	117.7340	0.000	1	117.7340	0.000	1	116.2263	2.058	3	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	H(NCS)	119.4800	0.000	1	119.4800	0.000	1	119.2647	0.865	3	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CN[6a]HH)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CN[6a]HH)(NHS)(H)2	H(NCS)	120.0680	0.000	1	120.0680	0.000	1	119.2647	0.865	3	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	H(NCS)	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	H(NCS)	118.2460	0.000	1	118.2460	0.000	1	119.2647	0.865	3	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	N-3:	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(NCS)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(NCS)	120.0380	0.000	1	120.0380	0.000	1	120.0380	0.000	1	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2B)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PC[6a]2B)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	119.3130	0.000	1	119.3130	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2Se)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PC[6a]2Se)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	120.4135	1.053	2	120.4135	1.109	2	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PN[6]NN)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	N(PN[6]NN)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	112.3510	0.000	1	112.3510	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	118.9480	0.000	1	118.9480	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	118.0912	1.275	6	118.0912	1.625	6	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(NCP)	117.9280	0.000	1	117.9280	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CNiCH)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CNiCH)(NHP)(H)2	H(NCP)	122.3240	0.000	1	122.3240	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CNiHH)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CNiHH)(NHP)(H)2	H(NCP)	123.0410	0.000	1	123.0410	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPdCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PPdCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	119.5783	0.301	3	119.5783	0.091	3	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPdCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(NCP)	N(PPdCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(NCP)	118.7223	1.443	4	118.7223	2.081	4	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPdCC)(CCHH)(H)	C(CPdCH)(NHP)(H)2	H(NCP)	N(PPdCC)(CCHH)(H)	C(CPdCH)(NHP)(H)2	H(NCP)	120.9670	0.000	1	120.9670	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPtCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PPtCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	118.2410	0.000	1	118.2410	0.000	1	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PRuCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PRuCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	118.1041	0.986	14	118.1041	0.971	14	118.6370	3.394	37	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	120.5065	0.513	4	120.5065	0.263	4	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	H(NCS)	120.6610	0.000	1	120.6610	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	122.0656	1.671	5	122.0656	2.791	5	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCHS)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCHS)(NHS)(H)2	H(NCS)	120.7890	0.000	1	120.7890	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]2H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]2H)(NHS)(H)2	H(NCS)	119.2160	1.175	2	119.2160	1.381	2	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	H(NCS)	120.7500	0.000	1	120.7500	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	H(NCS)	121.8160	0.000	1	121.8160	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]ClH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]ClH)(NHS)(H)2	H(NCS)	121.2760	0.000	1	121.2760	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	H(NCS)	118.4633	1.488	3	118.4633	2.215	3	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	H(NCS)	118.7525	5.436	2	118.7525	29.545	2	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CHHS)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CHHS)(NHS)(H)2	H(NCS)	121.0970	0.000	1	121.0970	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CN[6]HH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CN[6]HH)(NHS)(H)2	H(NCS)	119.2440	0.000	1	119.2440	0.000	1	120.4050	3.893	23	120.8305	7.272	122	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:2:1:	3:	S-4:C-4:H-1:	Si-4:N-3:C-2:H-1:	N-3:	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	H(NCS)	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	H(NCS)	119.7130	0.000	1	119.7130	0.000	1	119.7130	0.000	1	119.7130	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	124.1850	0.000	1	124.1850	0.000	1	123.5550	0.794	2	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	122.9250	0.000	1	122.9250	0.000	1	123.5550	0.794	2	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C[3]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[3]H)(CC3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[3]H)(CC3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	120.2780	0.000	1	120.2780	0.000	1	120.2780	0.000	1	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	122.4020	0.000	1	122.4020	0.000	1	122.4020	0.000	1	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:P-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	H(NCP)	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	H(NCP)	118.2904	0.727	9	118.2904	0.529	9	118.2904	0.529	9	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:P-4:H-1:	C-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]CH)(PN3)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PN3)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(NCP)	122.1955	0.626	2	122.1955	0.392	2	122.1955	0.392	2	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:P[5]-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(P[5]N[5]2O)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	H(NP[5]C)	N(CC[6a]C[5]H)(P[5]N[5]2O)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	H(NP[5]C)	117.0100	0.000	1	117.0100	0.000	1	117.0100	0.000	1	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CC3)(COO)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CC3)(COO)(NHS)(H)	H(NCS)	119.3050	0.000	1	119.3050	0.000	1	119.6683	0.170	3	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	H(NCS)	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	H(NCS)	119.5830	0.000	1	119.5830	0.000	1	119.6683	0.170	3	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SO3)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	N(CCCH)(SO3)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	120.1170	0.000	1	120.1170	0.000	1	119.6683	0.170	3	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	120.6550	0.000	1	120.6550	0.000	1	119.6470	0.654	9	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	119.5210	0.764	8	119.5210	0.584	8	119.6470	0.654	9	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	P-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	H(NCP)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	H(NCP)	113.1510	0.000	1	113.1510	0.000	1	113.1510	0.000	1	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	119.1833	0.807	4	119.1833	0.651	4	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CNO)(NHS)(H)	H(NCS)	119.7570	0.000	1	119.7570	0.000	1	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	H(NCS)	119.2755	1.288	4	119.2755	1.658	4	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(NCS)	120.1750	0.000	1	120.1750	0.000	1	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CClCC)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CClCC)(CNO)(NHS)(H)	H(NCS)	119.1430	0.000	1	119.1430	0.000	1	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	H(NCS)	117.6000	2.031	2	117.6000	4.124	2	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	H(NCS)	120.5080	1.487	3	120.5080	2.212	3	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(COO)(NHS)(H)	H(NCS)	119.2730	0.000	1	119.2730	0.000	1	119.3475	1.666	17	119.4281	3.427	46	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:3:	3:	C-4:P-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]2C[5])(PN3)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	H(NCP)	N(CC[6a]2C[5])(PN3)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	H(NCP)	118.0745	0.062	2	118.0745	0.004	2	118.0745	0.004	2	118.0745	0.004	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:3:4:1:	3:	C[5]-4:C-4:H-1:	C-4:N-3:C-4:H-1:	N-3:	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	H(NC[5]C)	121.7400	0.000	1	121.7400	0.000	1	121.7400	0.000	1	121.7400	0.000	1	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CAlNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CAlNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	113.7600	0.000	1	113.7600	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]NY)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[5]NY)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	113.9810	0.000	1	113.9810	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(NCC)	119.9160	0.000	1	119.9160	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CErNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CErNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.1430	0.000	1	117.1430	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CFeNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CFeNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	116.2940	0.000	1	116.2940	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CYbNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CYbNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.0940	0.000	1	117.0940	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CZrNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CZrNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	114.6610	0.000	1	114.6610	0.000	1	116.1213	4.785	7	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	120.6500	0.000	1	120.6500	0.000	1	120.6500	0.000	1	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PCCO)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(CCCH)(PCCO)(H)	C(CH3)2(NHP)(H)	H(NCP)	117.8580	0.000	1	117.8580	0.000	1	116.2504	5.591	9	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PCNO)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(CCCH)(PCNO)(H)	C(CH3)2(NHP)(H)	H(NCP)	116.0495	2.444	8	116.0495	5.974	8	116.2504	5.591	9	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CCHN)(CC3)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CCHN)(CC3)(NHS)(H)	H(NCS)	115.2910	0.000	1	115.2910	0.000	1	114.0893	10.877	3	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CHHP)(CC3)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CHHP)(CC3)(NHS)(H)	H(NCS)	116.6180	0.000	1	116.6180	0.000	1	114.0893	10.877	3	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SO3)(H)	C(CCHO)(CH3)(NHS)(H)	H(NCS)	N(CCCH)(SO3)(H)	C(CCHO)(CH3)(NHS)(H)	H(NCS)	110.3590	0.000	1	110.3590	0.000	1	114.0893	10.877	3	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C[5]-4:C[6]-4:N-3:H-1:	N-3:	N(CC[5]C[6]H)(SC[6a]OO)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	H(NCS)	N(CC[5]C[6]H)(SC[6a]OO)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	H(NCS)	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Co)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Co)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.7207	1.027	4	114.7207	1.055	4	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Cu)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Cu)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	113.8950	0.000	1	113.8950	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Fe)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Fe)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	115.0615	0.540	2	115.0615	0.291	2	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2N)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2N)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	118.6935	0.745	16	118.6935	0.555	16	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Ni)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Ni)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.8340	0.000	1	114.8340	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2O)(CCCH)(H)	C(CC3)(CH3)(NHP)(H)	H(NCP)	N(PC[6a]2O)(CCCH)(H)	C(CC3)(CH3)(NHP)(H)	H(NCP)	114.0600	0.000	1	114.0600	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2O)(CCCH)(H)	C(CSiCC)(CCHH)(NHP)(H)	H(NCP)	N(PC[6a]2O)(CCCH)(H)	C(CSiCC)(CCHH)(NHP)(H)	H(NCP)	114.7360	0.000	1	114.7360	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	115.5450	0.000	1	115.5450	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Ru)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Ru)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	119.3480	0.000	1	119.3480	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]CrN)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]CrN)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.7920	0.000	1	114.7920	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]MoN)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]MoN)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	113.2570	0.000	1	113.2570	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]NS)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]NS)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	117.4190	0.000	1	117.4190	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PPtOO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PPtOO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	117.8930	0.000	1	117.8930	0.000	1	116.9963	4.566	32	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	H(NCS)	121.3200	0.000	1	121.3200	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHH)(NHS)(H)	H(NCS)	117.8580	0.000	1	117.8580	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHN)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHN)(NHS)(H)	H(NCS)	118.2880	1.457	2	118.2880	2.122	2	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHO)(NHS)(H)	H(NCS)	117.9800	0.000	1	117.9800	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	H(NCS)	116.2977	0.341	3	116.2977	0.116	3	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	117.5650	0.000	1	117.5650	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	H(NCS)	118.9795	0.060	2	118.9795	0.004	2	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHO)(NHS)(H)	H(NCS)	118.4830	0.000	1	118.4830	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHN)(CF3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHN)(CF3)(NHS)(H)	H(NCS)	120.6390	0.000	1	120.6390	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CF3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CF3)(NHS)(H)	H(NCS)	117.7560	0.000	1	117.7560	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	H(NCS)	118.4600	0.000	1	118.4600	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	H(NCS)	117.8365	0.795	2	117.8365	0.633	2	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	H(NCS)	118.3855	1.117	2	118.3855	1.247	2	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	H(NCS)	124.3405	9.152	2	124.3405	83.761	2	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	H(NCS)	120.5530	0.000	1	120.5530	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	H(NCS)	118.7520	0.000	1	118.7520	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CNiOO)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CNiOO)(CCHH)(NHS)(H)	H(NCS)	118.9130	0.000	1	118.9130	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	H(NCS)	118.5730	0.000	1	118.5730	0.000	1	118.8562	7.840	25	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:P-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCHP)(H)	C(CC[6a]HH)(PCOO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCHP)(H)	C(CC[6a]HH)(PCOO)(NHS)(H)	H(NCS)	117.9040	0.000	1	117.9040	0.000	1	117.9040	0.000	1	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[3]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	H(NCS)	119.8720	0.721	2	119.8720	0.520	2	119.8720	0.520	2	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	H(NCS)	119.0780	0.000	1	119.0780	0.000	1	118.0865	1.966	2	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(NCS)	117.0950	0.000	1	117.0950	0.000	1	118.0865	1.966	2	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[5]-4:P-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	H(NCS)	118.0340	0.000	1	118.0340	0.000	1	118.0340	0.000	1	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(NCS)	121.1515	1.237	2	121.1515	1.530	2	121.1515	1.530	2	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	P-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCHP)(H)	C(PC[6]OO)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCHP)(H)	C(PC[6]OO)(CCHH)(NHS)(H)	H(NCS)	118.2020	0.000	1	118.2020	0.000	1	118.2020	0.000	1	117.6161	7.245	87	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	H(NCS)	117.3137	1.020	4	117.3137	1.040	4	117.2269	0.712	9	117.2269	0.712	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	H(NCS)	117.4800	0.384	4	117.4800	0.148	4	117.2269	0.712	9	117.2269	0.712	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CH3)(COO)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CH3)(COO)(NHS)	H(NCS)	115.8670	0.000	1	115.8670	0.000	1	117.2269	0.712	9	117.2269	0.712	9	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]C[3]H)(CC3)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	N(CC[6a]C[3]H)(CC3)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	120.1910	0.000	1	120.1910	0.000	1	118.7400	4.211	2	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CRhCH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CRhCH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	117.2890	0.000	1	117.2890	0.000	1	118.7400	4.211	2	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:P-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(PN3)(H)	C(CH3)3(NHP)	H(NCP)	N(CC3)(PN3)(H)	C(CH3)3(NHP)	H(NCP)	115.5810	1.182	2	115.5810	1.398	2	115.5810	1.398	2	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PC[6a]3)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PC[6a]3)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	115.3320	0.000	1	115.3320	0.000	1	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PC[6a]OO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PC[6a]OO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	115.5240	0.000	1	115.5240	0.000	1	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PCl2O)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PCl2O)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	116.3230	0.000	1	116.3230	0.000	1	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PNNO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PNNO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	117.4095	2.380	4	117.4095	5.665	4	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PNOO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PNOO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	111.0583	0.776	3	111.0583	0.602	3	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PNOS)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PNOS)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	114.2700	0.000	1	114.2700	0.000	1	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PN[5]3)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PN[5]3)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	112.8620	0.000	1	112.8620	0.000	1	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PN[6]2N)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PN[6]2N)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	113.3250	0.000	1	113.3250	0.000	1	114.6499	8.040	13	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	118.3530	0.000	1	118.3530	0.000	1	116.9050	1.583	3	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	H(NCS)	116.2820	0.000	1	116.2820	0.000	1	116.9050	1.583	3	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CHHS)(CH3)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CHHS)(CH3)(NHS)	H(NCS)	116.0800	0.000	1	116.0800	0.000	1	116.9050	1.583	3	115.4903	7.452	20	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	5:4:1:	4:3:1:1:	3:	P-5:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PMnN3)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	N(PMnN3)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	115.1865	0.869	2	115.1865	0.755	2	115.1865	0.755	2	115.1865	0.755	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	5:4:1:	4:4:3:1:	3:	P-5:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PCeCNO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PCeCNO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	115.6762	2.030	5	115.6762	4.120	5	115.6762	4.120	5	115.6762	4.120	5	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	5:4:1:	4:4:4:3:	3:	P-5:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PC[6a]AlSeN)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PC[6a]AlSeN)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	115.8255	4.093	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP2_SP-NON_SP3	N	C	H	5:4:1:	4:4:4:3:	3:	S-5:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SMgNOO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SMgNOO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	117.2560	0.000	1	117.2560	0.000	1	117.2560	0.000	1	115.8255	4.093	2	118.2338	6.609	10102	118.2338	6.609	10102
956	490	951	0:SP3_SP-NON_SP3	N	C	H	2:4:1:	4:3:1:1:	3:	O-2:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(OC[5])(CCHH)(H)	C(CCHH)(NHO)(H)2	H(NCO)	N(OC[5])(CCHH)(H)	C(CCHH)(NHO)(H)2	H(NCO)	106.4050	0.000	1	106.4050	0.000	1	106.4050	0.000	1	106.4050	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	2:4:1:	4:4:4:3:	3:	S-2:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SC[6a])(CC3)(H)	C(CH3)3(NHS)	H(NCS)	111.5280	0.000	1	111.5280	0.000	1	111.5280	0.000	1	111.5280	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5]N[5]S[5])(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	N(C[5]N[5]S[5])(CH3)(H)	C(NC[5]H)(H)3	H(NC[5]C)	106.2950	0.000	1	106.2950	0.000	1	106.2950	0.000	1	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]C[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	117.1925	6.103	2	117.1925	37.247	2	115.1787	16.294	6	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	112.6260	1.301	3	112.6260	1.691	3	115.1787	16.294	6	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	N(C[5a]N[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(NC[5a]C)	118.8090	0.000	1	118.8090	0.000	1	115.1787	16.294	6	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	120.0580	0.000	1	120.0580	0.000	1	120.0580	0.000	1	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	111.1015	4.161	2	111.1015	17.317	2	113.5724	9.399	12	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	112.6510	2.335	3	112.6510	5.451	3	113.5724	9.399	12	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	114.2777	3.012	6	114.2777	9.072	6	113.5724	9.399	12	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6a]C[6a]O[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	N(C[6a]C[6a]O[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(NC[6a]C)	117.0470	0.000	1	117.0470	0.000	1	113.5724	9.399	12	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:1:1:1:	3:	N[5a]-3:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(N[5a]B[5a]2)(CH3)(H)	C(NN[5a]H)(H)3	H(NN[5a]C)	N(N[5a]B[5a]2)(CH3)(H)	C(NN[5a]H)(H)3	H(NN[5a]C)	119.6945	6.780	2	119.6945	45.974	2	119.6945	45.974	2	114.5310	18.861	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(NC[6a]C)	113.3950	0.000	1	113.3950	0.000	1	114.1320	1.086	2	114.1320	1.086	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:2:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN)(H)2	H(NC[6a]C)	114.8690	0.000	1	114.8690	0.000	1	114.1320	1.086	2	114.1320	1.086	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[4a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(NC[4a]C)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(NC[4a]C)	115.4770	0.000	1	115.4770	0.000	1	115.4770	0.000	1	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	112.1830	0.000	1	112.1830	0.000	1	112.4428	4.331	5	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(NC[5a]C)	112.5078	2.397	4	112.5078	5.747	4	112.4428	4.331	5	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6]H)(H)2	H(NC[6]C)	115.4380	0.000	1	115.4380	0.000	1	116.3550	1.682	2	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(NC[6]C)	117.2720	0.000	1	117.2720	0.000	1	116.3550	1.682	2	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	119.8150	0.000	1	119.8150	0.000	1	119.8150	0.000	1	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	111.8750	0.754	2	111.8750	0.568	2	112.6445	8.795	4	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	H(NC[6a]C)	116.8380	0.000	1	116.8380	0.000	1	112.6445	8.795	4	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(NC[6a]C)	109.9900	0.000	1	109.9900	0.000	1	112.6445	8.795	4	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	112.7460	0.000	1	112.7460	0.000	1	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	113.3290	0.000	1	113.3290	0.000	1	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[5,6a]C[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[5,6a]C[6a])(NC[6a]H)(H)2	H(NC[6a]C)	110.1260	0.000	1	110.1260	0.000	1	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	112.6471	3.478	46	112.6471	12.098	46	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	110.9838	3.230	5	110.9838	10.432	5	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	115.7544	1.511	8	115.7544	2.282	8	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(NC[6a]C)	111.7650	0.000	1	111.7650	0.000	1	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	123.8330	0.000	1	123.8330	0.000	1	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(NC[6a]C)	119.1810	0.000	1	119.1810	0.000	1	113.1338	13.332	65	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(NC[6a]C)	114.1105	4.419	2	114.1105	19.525	2	114.6590	8.630	4	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(NC[6a]C)	115.2075	2.272	2	115.2075	5.162	2	114.6590	8.630	4	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHN)(H)	C(NC[6a]H)(NCC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHN)(H)	C(NC[6a]H)(NCC)(H)2	H(NC[6a]C)	113.7730	0.000	1	113.7730	0.000	1	115.7480	7.801	2	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	H(NC[6a]C)	117.7230	0.000	1	117.7230	0.000	1	115.7480	7.801	2	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(NC[6a]H)(PC[6a]2)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(NC[6a]H)(PC[6a]2)(H)2	H(NC[6a]C)	114.1370	0.000	1	114.1370	0.000	1	114.1370	0.000	1	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	N[5a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(N[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(H)2	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(H)2	H(NN[5a]C)	114.8259	6.054	8	114.8259	36.649	8	114.8259	36.649	8	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	N[6a]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(N[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6a]H)(H)2	H(NN[6a]C)	N(N[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6a]H)(H)2	H(NN[6a]C)	110.5790	0.000	1	110.5790	0.000	1	110.5790	0.000	1	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:1:1:	3:	P[5]-3:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(P[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[5]H)(H)2	H(NP[5]C)	N(P[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[5]H)(H)2	H(NP[5]C)	111.6110	0.000	1	111.6110	0.000	1	111.6110	0.000	1	113.4691	13.916	95	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:H-1:	C[6]-3:N-3:O-2:H-1:	N-3:	N(C[6a]C[6,6a]C[6a])(CC[6]HO)(H)	C(C[6]C[6]N[6])(NC[6a]H)(OMo)(H)	H(NC[6a]C)	N(C[6a]C[6,6a]C[6a])(CC[6]HO)(H)	C(C[6]C[6]N[6])(NC[6a]H)(OMo)(H)	H(NC[6a]C)	115.9590	0.000	1	115.9590	0.000	1	115.9590	0.000	1	111.0489	18.445	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:2:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(NC[6a]C)	112.2889	5.210	7	112.2889	27.144	7	112.2889	27.144	7	111.0489	18.445	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:2:1:	3:	N[5a]-3:C-4:H-1:	C[6a]-3:N-3:O-2:H-1:	N-3:	N(N[5a]C[5a]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	H(NN[5a]C)	108.7838	1.501	6	108.7838	2.254	6	108.7838	2.254	6	111.0489	18.445	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NC[6a]H)(H)	H(NC[6a]C)	107.3190	0.000	1	107.3190	0.000	1	107.3190	0.000	1	111.7433	13.356	6	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(NC[6a]C)	116.5480	0.000	1	116.5480	0.000	1	114.8180	5.986	2	111.7433	13.356	6	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(NC[6a]C)	113.0880	0.000	1	113.0880	0.000	1	114.8180	5.986	2	111.7433	13.356	6	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(NC[6a]C)	111.7035	4.427	2	111.7035	19.600	2	111.7035	19.600	2	111.7433	13.356	6	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:1:	3:	N[5a]-3:C-4:H-1:	C[6a]-3:N-3:C-3:H-1:	N-3:	N(N[5a]C[5a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	H(NN[5a]C)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	H(NN[5a]C)	110.0980	0.000	1	110.0980	0.000	1	110.0980	0.000	1	111.7433	13.356	6	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:3:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(C[6a]C[6a]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[6a]H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[6a]H)	H(NC[6a]C)	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	114.6850	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:3:4:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:N-3:C-4:	N-3:	N(C[6a]C[6a]2)(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(NC[6a]H)(CF3)	H(NC[6a]C)	104.1360	0.000	1	104.1360	0.000	1	104.1360	0.000	1	104.1360	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	H(NC[5a]C)	114.8535	0.803	2	114.8535	0.644	2	114.8535	0.644	2	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:H-1:	C[6a]-3:N-3:P-4:H-1:	N-3:	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(NC[5a]C)	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(NC[5a]C)	125.1685	5.032	2	125.1685	25.326	2	125.1685	25.326	2	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[5a]-3:C-4:H-1:	N-3:N-3:C-4:H-1:	N-3:	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	H(NC[5a]C)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	H(NC[5a]C)	117.9030	0.000	1	117.9030	0.000	1	117.9030	0.000	1	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(NC[6]C)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(NC[6]C)	117.3330	0.000	1	117.3330	0.000	1	117.3330	0.000	1	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[5a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	104.5330	0.000	1	104.5330	0.000	1	104.5330	0.000	1	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	108.5615	1.158	2	108.5615	1.340	2	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(NC[6a]C)	115.2313	1.483	4	115.2313	2.201	4	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(NC[6a]C)	112.4130	0.000	1	112.4130	0.000	1	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	113.4387	3.268	9	113.4387	10.682	9	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(NC[6a]C)	109.8190	0.665	2	109.8190	0.442	2	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	111.1690	0.000	1	111.1690	0.000	1	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(NC[6a]C)	115.0990	0.000	1	115.0990	0.000	1	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(NC[6a]C)	107.8150	0.000	1	107.8150	0.000	1	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H)	H(NC[6a]C)	107.4140	0.000	1	107.4140	0.000	1	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(NC[6a]C)	113.2970	0.000	1	113.2970	0.000	1	112.4279	10.631	23	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:P-4:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	115.7420	0.000	1	115.7420	0.000	1	115.7420	0.000	1	113.5934	22.716	31	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:2:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-2:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(CN)	H(NC[6a]C)	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:N-3:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)2	H(NC[6a]C)	107.5155	3.757	2	107.5155	14.114	2	107.5155	14.114	2	108.6132	6.559	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:3:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:N-3:C-4:C-4:	N-3:	N(C[6a]C[5,6a]C[6a])(CCCN)(H)	C(NC[6a]H)2(CH3)2	H(NC[6a]C)	N(C[6a]C[5,6a]C[6a])(CCCN)(H)	C(NC[6a]H)2(CH3)2	H(NC[6a]C)	109.7110	0.861	2	109.7110	0.742	2	109.7110	0.742	2	108.6132	6.559	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(NC[5a]C)	105.8490	0.000	1	105.8490	0.000	1	112.5952	41.566	4	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(NC[5a]C)	119.9500	0.000	1	119.9500	0.000	1	112.5952	41.566	4	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(NC[5a]C)	108.7620	0.000	1	108.7620	0.000	1	112.5952	41.566	4	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(NC[5a]C)	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(NC[5a]C)	115.8200	0.000	1	115.8200	0.000	1	112.5952	41.566	4	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(NC[6]C)	116.2730	0.000	1	116.2730	0.000	1	114.2042	5.032	5	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	113.6870	2.220	4	113.6870	4.926	4	114.2042	5.032	5	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	115.3240	0.137	2	115.3240	0.019	2	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	116.7810	1.723	4	116.7810	2.968	4	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	117.4670	0.000	1	117.4670	0.000	1	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(NC[6a]C)	112.6390	0.064	2	112.6390	0.004	2	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	113.7591	3.912	16	113.7591	15.301	16	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHO)(H)2	H(NC[6a]C)	116.0710	2.343	2	116.0710	5.491	2	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(NC[6a]C)	110.1031	10.181	3	110.1031	103.661	3	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(NC[6a]C)	110.6567	2.774	6	110.6567	7.694	6	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(NC[6a]C)	113.7239	1.879	7	113.7239	3.530	7	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(NC[6a]C)	116.1100	0.000	1	116.1100	0.000	1	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCFH)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCFH)(H)2	H(NC[6a]C)	113.6120	0.000	1	113.6120	0.000	1	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(NC[6a]C)	117.0470	0.000	1	117.0470	0.000	1	113.6933	15.406	46	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PMoCC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PMoCC)(H)2	H(NC[6a]C)	114.6115	1.132	2	114.6115	1.282	2	112.6660	6.979	4	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	N-3:P-4:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PSeCC)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PSeCC)(H)2	H(NC[6a]C)	110.7205	2.125	2	110.7205	4.515	2	112.6660	6.979	4	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(N[5]C[5,6]C[5])(CCHH)(H)	C(NN[5]H)(CHHO)(H)2	H(NN[5]C)	N(N[5]C[5,6]C[5])(CCHH)(H)	C(NN[5]H)(CHHO)(H)2	H(NN[5]C)	109.9060	0.000	1	109.9060	0.000	1	108.6845	2.984	2	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(N[5]C[5]2)(CCHH)(H)	C(NN[5]H)(CF3)(H)2	H(NN[5]C)	N(N[5]C[5]2)(CCHH)(H)	C(NN[5]H)(CF3)(H)2	H(NN[5]C)	107.4630	0.000	1	107.4630	0.000	1	108.6845	2.984	2	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(N[5a]C[5a]2)(CCHH)(H)	C(NN[5a]H)(CFNN)(H)2	H(NN[5a]C)	N(N[5a]C[5a]2)(CCHH)(H)	C(NN[5a]H)(CFNN)(H)2	H(NN[5a]C)	112.1460	0.000	1	112.1460	0.000	1	113.8125	17.545	8	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(N[5a]C[5a]2)(CCHH)(H)	C(NN[5a]H)(CN3)(H)2	H(NN[5a]C)	N(N[5a]C[5a]2)(CCHH)(H)	C(NN[5a]H)(CN3)(H)2	H(NN[5a]C)	118.7615	6.383	2	118.7615	40.743	2	113.8125	17.545	8	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(N[5a]C[5a]N[5a])(CCHH)(H)	C(NN[5a]H)(CN3)(H)2	H(NN[5a]C)	N(N[5a]C[5a]N[5a])(CCHH)(H)	C(NN[5a]H)(CN3)(H)2	H(NN[5a]C)	112.1662	2.047	5	112.1662	4.189	5	113.8125	17.545	8	113.4757	15.327	69	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(NCC)	120.1690	0.000	1	120.1690	0.000	1	120.1690	0.000	1	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6]-3:N-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]HN)(H)	C(C[6]C[6]N[6])(NC[6a]FeH)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]HN)(H)	C(C[6]C[6]N[6])(NC[6a]FeH)(NC[6a]H)(H)	H(NC[6a]C)	111.3290	0.000	1	111.3290	0.000	1	111.3290	0.000	1	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(NC[6a]C)	114.3580	0.000	1	114.3580	0.000	1	113.3845	2.134	4	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(NC[6a]C)	112.2670	1.168	2	112.2670	1.365	2	113.3845	2.134	4	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(NC[6a]C)	114.6460	0.000	1	114.6460	0.000	1	113.3845	2.134	4	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:B-3:H-1:	N-3:	N(C[6a]C[6a]2)(CBCH)(H)	C(NC[6a]H)(CCCH)(BCO)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CBCH)(H)	C(NC[6a]H)(CCCH)(BCO)(H)	H(NC[6a]C)	101.2690	0.000	1	101.2690	0.000	1	101.2690	0.000	1	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(NC[6a]C)	111.4340	5.206	2	111.4340	27.100	2	113.5195	12.705	6	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(NC[6a]C)	115.5630	0.000	1	115.5630	0.000	1	113.5195	12.705	6	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(NC[6a]C)	112.3240	0.000	1	112.3240	0.000	1	113.5195	12.705	6	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHN)(CCC)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHN)(CCC)(H)	H(NC[6a]C)	112.3000	0.000	1	112.3000	0.000	1	113.5195	12.705	6	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(NC[6a]C)	118.0620	0.000	1	118.0620	0.000	1	113.5195	12.705	6	112.8786	21.979	13	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:2:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-3:C-2:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CF3)(COO)(CC)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CF3)(COO)(CC)	H(NC[6a]C)	116.9460	0.000	1	116.9460	0.000	1	116.9460	0.000	1	116.9460	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:3:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:C-3:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	H(NC[6a]C)	110.4610	0.000	1	110.4610	0.000	1	113.5810	19.469	2	113.5810	19.469	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:3:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:C-3:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	H(NC[6a]C)	116.7010	0.000	1	116.7010	0.000	1	113.5810	19.469	2	113.5810	19.469	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:3:4:	3:	C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N-3:C-4:	N-3:	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a]H)(CH3)	H(NC[6a]C)	108.3310	0.000	1	108.3310	0.000	1	108.3310	0.000	1	108.3310	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]C[5]N[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]C[5]N[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	117.3850	0.000	1	117.3850	0.000	1	115.3060	9.498	4	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]N[5]2)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]N[5]2)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	114.6130	3.371	3	114.6130	11.366	3	115.3060	9.498	4	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	N-3:P-4:P-4:H-1:	N-3:	N(C[5]N[5]2)(CHPP)(H)	C(NC[5]H)(PO3)2(H)	H(NC[5]C)	N(C[5]N[5]2)(CHPP)(H)	C(NC[5]H)(PO3)2(H)	H(NC[5]C)	116.1370	0.000	1	116.1370	0.000	1	116.1370	0.000	1	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CCHH)(CHHO)(H)	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CCHH)(CHHO)(H)	H(NC[6a]C)	114.2190	0.000	2	114.2190	0.000	2	111.3339	13.639	14	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CC3)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CC3)(CH3)(H)	H(NC[6a]C)	109.1613	4.756	3	109.1613	22.616	3	111.3339	13.639	14	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	H(NC[6a]C)	113.2875	1.539	2	113.2875	2.370	2	111.3339	13.639	14	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CH3)(H)	H(NC[6a]C)	109.8690	2.773	4	109.8690	7.690	4	111.3339	13.639	14	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CH3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CH3)(H)	H(NC[6a]C)	109.1590	0.677	2	109.1590	0.459	2	111.3339	13.639	14	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:1:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(NC[6a]C)	118.3830	0.000	1	118.3830	0.000	1	111.3339	13.639	14	112.4229	14.969	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:3:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)(CNO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)(CNO)	H(NC[6a]C)	107.6650	0.000	1	107.6650	0.000	1	109.7460	3.254	3	109.7460	3.254	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:3:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CCO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CCO)	H(NC[6a]C)	110.7865	0.110	2	110.7865	0.012	2	109.7460	3.254	3	109.7460	3.254	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]C[5]N[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]C[5]N[5])(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	107.7140	1.160	3	107.7140	1.345	3	107.7140	1.345	3	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a,5a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	110.6060	0.000	1	110.6060	0.000	1	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	110.8580	0.000	1	110.8580	0.000	1	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	113.6450	0.000	1	113.6450	0.000	1	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]C[5a]N[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]C[5a]N[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	106.6210	0.000	1	106.6210	0.000	1	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	114.8850	0.000	1	114.8850	0.000	1	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	111.2313	2.982	3	111.2313	8.895	3	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[5a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5a]N[5a]2)(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	N(C[5a]N[5a]2)(CC3)(H)	C(NC[5a]H)(CH3)3	H(NC[5a]C)	116.1720	0.000	1	116.1720	0.000	1	111.8312	9.990	9	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6]N[5a,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	N(C[6]N[5a,6]N[6])(CC3)(H)	C(NC[6]H)(CH3)3	H(NC[6]C)	105.1850	0.000	1	105.1850	0.000	1	105.1850	0.000	1	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a,6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a,6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	104.6740	0.000	1	104.6740	0.000	1	108.5238	5.418	6	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a,6a]C[6,6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6,6a])(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	111.4300	0.000	1	111.4300	0.000	1	108.5238	5.418	6	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)2	H(NC[6a]C)	109.1290	0.991	3	109.1290	0.983	3	108.5238	5.418	6	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)3	H(NC[6a]C)	107.6520	0.000	1	107.6520	0.000	1	108.5238	5.418	6	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	3:4:4:4:	3:	P[4]-3:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	114.7823	2.082	11	114.7823	4.336	11	114.7823	4.336	11	111.6185	14.074	30	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	106.3250	0.000	1	106.3250	0.000	1	113.9564	20.050	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	117.4690	0.000	1	117.4690	0.000	1	113.9564	20.050	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	115.1400	0.000	1	115.1400	0.000	1	113.9564	20.050	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	116.8230	0.000	1	116.8230	0.000	1	113.9564	20.050	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	114.0250	0.000	1	114.0250	0.000	1	113.9564	20.050	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[5a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(CC[6a]HH)(NC[5a]H)(H)2	H(NC[5a]C)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(CC[6a]HH)(NC[5a]H)(H)2	H(NC[5a]C)	116.8650	0.000	1	116.8650	0.000	1	116.8650	0.000	1	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Ru)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Ru)(NC[6]H)(H)2	H(NC[6]C)	118.8010	0.000	1	118.8010	0.000	1	118.8010	0.000	1	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5]HH)(NC[6a]H)(H)2	H(NC[6a]C)	109.7185	0.449	2	109.7185	0.202	2	107.9497	4.239	4	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(NC[6a]C)	106.1810	0.018	2	106.1810	0.000	2	107.9497	4.239	4	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(NC[6a]C)	114.7148	2.294	4	114.7148	5.262	4	114.5872	4.028	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(NC[6a]C)	114.0770	0.000	1	114.0770	0.000	1	114.5872	4.028	5	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Rh)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Rh)(NC[6a]H)(H)2	H(NC[6a]C)	116.2460	0.000	1	116.2460	0.000	1	114.7650	4.387	2	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Ru)(NC[6a]H)(H)2	H(NC[6a]C)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Ru)(NC[6a]H)(H)2	H(NC[6a]C)	113.2840	0.000	1	113.2840	0.000	1	114.7650	4.387	2	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:1:1:	3:	P-3:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]N)(CCHH)(H)	C(CH3)(NHP)(H)2	H(NCP)	N(PC[6a]N)(CCHH)(H)	C(CH3)(NHP)(H)2	H(NCP)	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	113.2894	15.882	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	121.1390	0.000	1	121.1390	0.000	1	116.5375	9.421	4	116.5375	9.421	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	114.9310	0.000	2	114.9310	0.000	2	116.5375	9.421	4	116.5375	9.421	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]O)(CCCH)(H)	C(CH3)(CCH)(NCH)(H)	H(NCC)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CCH)(NCH)(H)	H(NCC)	115.1490	0.000	1	115.1490	0.000	1	116.5375	9.421	4	116.5375	9.421	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:1:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:P-4:H-1:	N-3:	N(C[6a]C[6a]2)(CCHP)(H)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CCHP)(H)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(NC[6a]C)	116.5540	0.000	1	116.5540	0.000	1	116.5540	0.000	1	116.5540	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:3:	3:	C[6a]-3:C-4:H-1:	C-4:N-3:C-4:C-3:	N-3:	N(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	H(NC[6a]C)	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:3:4:4:	3:	C[6a]-3:C-4:H-1:	C[5]-4:N-3:C-4:C-4:	N-3:	N(C[6a]C[6a]2)(CC[5]CC)(H)	C(C[5]C[5]2H)(NC[6a]H)(CH3)2	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]CC)(H)	C(C[5]C[5]2H)(NC[6a]H)(CH3)2	H(NC[6a]C)	112.1090	0.000	1	112.1090	0.000	1	112.1090	0.000	1	112.1090	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	112.7240	0.000	1	112.7240	0.000	1	114.9106	5.253	8	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	114.0790	3.318	3	114.0790	11.009	3	114.9106	5.253	8	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	116.0810	0.898	4	116.0810	0.807	4	114.9106	5.253	8	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[5]-4:C[6]-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	H(NC[6a]C)	114.3020	0.000	1	114.3020	0.000	1	114.3020	0.000	1	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:H-1:	C[6]-4:P-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CC[6]HP)(H)	C(C[6]C[6]2Cr)(PC[6a]2Rh)(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CC[6]HP)(H)	C(C[6]C[6]2Cr)(PC[6a]2Rh)(NC[6a]H)(H)	H(NC[6a]C)	115.1950	0.000	1	115.1950	0.000	1	115.1950	0.000	1	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	C[6a]-3:C-4:H-1:	P-4:P-4:N-3:H-1:	N-3:	N(C[6a]C[6a]2)(CHPP)(H)	C(PC[6a]2O)2(NC[6a]H)(H)	H(NC[6a]C)	N(C[6a]C[6a]2)(CHPP)(H)	C(PC[6a]2O)2(NC[6a]H)(H)	H(NC[6a]C)	107.5820	0.000	1	107.5820	0.000	1	107.5820	0.000	1	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]O)(CCCH)(H)	C(CCCH)2(NHS)(H)	H(NCS)	N(SC[6a]O)(CCCH)(H)	C(CCCH)2(NHS)(H)	H(NCS)	119.9080	0.000	1	119.9080	0.000	1	116.8837	31.554	6	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]O)(CCCH)(H)	C(CCHS)(CC3)(NHS)(H)	H(NCS)	N(SC[6a]O)(CCCH)(H)	C(CCHS)(CC3)(NHS)(H)	H(NCS)	120.9420	0.000	1	120.9420	0.000	1	116.8837	31.554	6	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]O)(CCCH)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	H(NCS)	N(SC[6a]O)(CCCH)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	H(NCS)	116.5990	0.000	1	116.5990	0.000	1	116.8837	31.554	6	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]O)(CCCH)(H)	C(CClCC)(CCHO)(NHS)(H)	H(NCS)	N(SC[6a]O)(CCCH)(H)	C(CClCC)(CCHO)(NHS)(H)	H(NCS)	118.3905	5.591	2	118.3905	31.260	2	116.8837	31.554	6	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:1:	3:	S-3:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]O)(CCCH)(H)	C(CSiHH)(CCCH)(NHS)(H)	H(NCS)	N(SC[6a]O)(CCCH)(H)	C(CSiHH)(CCCH)(NHS)(H)	H(NCS)	107.0720	0.000	1	107.0720	0.000	1	116.8837	31.554	6	115.1568	16.939	17	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:3:3:	3:	N-3:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(NC[6a]H)(CC3)(H)	C(CH3)2(COO)(NHN)	H(NCN)	N(NC[6a]H)(CC3)(H)	C(CH3)2(COO)(NHN)	H(NCN)	110.5520	0.000	1	110.5520	0.000	1	110.5520	0.000	1	110.5520	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5a]O)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	115.5900	0.000	1	115.5900	0.000	1	110.2523	21.447	3	110.7288	13.366	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]C)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]C)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	107.3030	0.000	1	107.3030	0.000	1	110.2523	21.447	3	110.7288	13.366	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]N)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	107.8640	0.000	1	107.8640	0.000	1	110.2523	21.447	3	110.7288	13.366	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	3:4:1:	4:4:4:3:	3:	P-3:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PC[6a]N)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PC[6a]N)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	111.4435	2.978	2	111.4435	8.866	2	111.4435	8.866	2	110.7288	13.366	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:1:1:1:	3:	C-4:H-1:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(H)2	C(NHH)(H)3	H(NCH)	N(CH3)(H)2	C(NHH)(H)3	H(NCH)	108.7183	2.827	32	108.7183	7.992	32	108.7183	7.992	32	108.7183	7.992	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CCH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CCH)(NHH)(H)2	H(NCH)	113.4540	1.416	2	113.4540	2.004	2	109.1121	46.144	6	109.2437	12.104	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CNO)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CNO)(NHH)(H)2	H(NCH)	106.9411	7.575	4	106.9411	57.386	4	109.1121	46.144	6	109.2437	12.104	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(NHH)(H)2	H(NCH)	N(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(NHH)(H)2	H(NCH)	109.6033	1.999	4	109.6033	3.997	4	109.6033	3.997	4	109.2437	12.104	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(NHH)(H)2	H(NCH)	N(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(NHH)(H)2	H(NCH)	109.1897	0.992	12	109.1897	0.984	12	109.1897	0.984	12	109.2437	12.104	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(H)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHH)(H)	H(NCH)	N(CC[6a]2H)(H)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHH)(H)	H(NCH)	111.0095	0.954	2	111.0095	0.910	2	111.0095	0.910	2	111.0095	0.910	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:3:3:	3:	C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(H)2	C(C[6a]C[6a]2)3(NHH)	H(NCH)	N(CC[6a]3)(H)2	C(C[6a]C[6a]2)3(NHH)	H(NCH)	108.7528	2.076	22	108.7528	4.310	22	108.7528	4.310	22	108.7528	4.310	22	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:4:3:	3:	C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[6a]2C)(H)2	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)(NHH)	H(NCH)	N(CC[6a]2C)(H)2	C(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)(NHH)	H(NCH)	108.6495	0.405	2	108.6495	0.164	2	114.7325	49.460	4	114.7325	49.460	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:3:4:3:	3:	C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CCCH)(NHH)	H(NCH)	N(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CCCH)(NHH)	H(NCH)	120.8155	0.453	2	120.8155	0.205	2	114.7325	49.460	4	114.7325	49.460	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(CH3)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(CH3)(NHH)(H)	H(NCH)	104.4095	5.682	2	104.4095	32.281	2	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC3)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC3)(NHH)(H)	H(NCH)	109.6745	3.904	2	109.6745	15.241	2	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	H(NCH)	119.9928	0.030	4	119.9928	0.001	4	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)(H)	H(NCH)	108.6325	0.846	2	108.6325	0.716	2	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	H(NCH)	109.0260	0.950	2	109.0260	0.903	2	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	H(NCH)	106.1560	2.056	4	106.1560	4.226	4	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	H(NCH)	108.5802	3.632	14	108.5802	13.191	14	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	H(NCH)	108.3113	1.015	4	108.3113	1.030	4	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(NHH)(H)	H(NCH)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(NHH)(H)	H(NCH)	109.7362	7.157	8	109.7362	51.218	8	109.5080	28.093	42	109.5080	28.093	42	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	3:4:3:3:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:	N(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	H(NCH)	N(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	H(NCH)	114.8655	0.549	2	114.8655	0.302	2	114.8655	0.302	2	114.8655	0.302	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC3)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC3)(NHH)(H)2	H(NCH)	104.5664	11.875	2	104.5664	141.006	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CCHH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CCHH)(NHH)(H)2	H(NCH)	109.3395	8.782	80	109.3395	77.127	80	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CCHN)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CCHN)(NHH)(H)2	H(NCH)	110.8963	3.616	4	110.8963	13.073	4	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC[5a]HH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC[5a]HH)(NHH)(H)2	H(NCH)	111.8115	1.750	2	111.8115	3.063	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC[6]CH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC[6]CH)(NHH)(H)2	H(NCH)	119.9845	0.013	2	119.9845	0.000	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC[6a]CO)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC[6a]CO)(NHH)(H)2	H(NCH)	110.4350	4.401	2	110.4350	19.369	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC[6a]CS)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC[6a]CS)(NHH)(H)2	H(NCH)	116.0825	17.707	2	116.0825	313.526	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC[6a]C[5]H)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC[6a]C[5]H)(NHH)(H)2	H(NCH)	108.8330	0.626	2	108.8330	0.392	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CC[6a]HO)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CC[6a]HO)(NHH)(H)2	H(NCH)	104.5945	3.376	2	104.5945	11.400	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CH3)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CH3)(NHH)(H)2	H(NCH)	110.8655	1.486	2	110.8655	2.207	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CHHN)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CHHN)(NHH)(H)2	H(NCH)	110.3540	4.434	240	110.3540	19.658	240	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CHHS)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CHHS)(NHH)(H)2	H(NCH)	113.4112	8.501	4	113.4112	72.264	4	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CN[5,5]HH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CN[5,5]HH)(NHH)(H)2	H(NCH)	109.7060	0.021	2	109.7060	0.000	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CN[5]HH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CN[5]HH)(NHH)(H)2	H(NCH)	109.9767	3.174	8	109.9767	10.077	8	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CN[6]HH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CN[6]HH)(NHH)(H)2	H(NCH)	108.8642	0.101	4	108.8642	0.010	4	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(H)2	C(CN[6a]HH)(NHH)(H)2	H(NCH)	N(CCHH)(H)2	C(CN[6a]HH)(NHH)(H)2	H(NCH)	110.8075	2.539	2	110.8075	6.448	2	110.1667	33.785	360	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(H)2	C(C[5]C[5]2C)(NHH)(H)2	H(NCH)	N(CC[5]HH)(H)2	C(C[5]C[5]2C)(NHH)(H)2	H(NCH)	114.8942	8.201	4	114.8942	67.251	4	114.8942	67.251	4	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(H)2	C(C[6]C[6]2O)(NHH)(H)2	H(NCH)	N(CC[6]HH)(H)2	C(C[6]C[6]2O)(NHH)(H)2	H(NCH)	110.7495	1.309	2	110.7495	1.713	2	110.7495	1.713	2	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N[3x6]-4:N-3:H-1:H-1:	N-3:	N(CN[3x6]HH)(H)2	C(N[3x6]C[6,6]3)(NHH)(H)2	H(NCH)	N(CN[3x6]HH)(H)2	C(N[3x6]C[6,6]3)(NHH)(H)2	H(NCH)	109.2840	0.368	2	109.2840	0.135	2	109.2840	0.135	2	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(CHHP)(H)2	C(PCCO)(NHH)(H)2	H(NCH)	N(CHHP)(H)2	C(PCCO)(NHH)(H)2	H(NCH)	110.8335	6.359	2	110.8335	40.437	2	110.8335	40.437	2	110.2197	33.778	370	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:2:1:	3:	C-4:H-1:H-1:	C[5]-4:N-3:C-2:H-1:	N-3:	N(CC[5]CH)(H)2	C(C[5]C[5]2Mn)(NHH)(CN)(H)	H(NCH)	N(CC[5]CH)(H)2	C(C[5]C[5]2Mn)(NHH)(CN)(H)	H(NCH)	106.7665	2.142	2	106.7665	4.587	2	106.7665	4.587	2	106.7665	4.587	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	H(NCH)	110.1220	3.074	16	110.1220	9.452	16	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCHH)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCHH)(COO)(NHH)(H)	H(NCH)	108.5135	0.049	2	108.5135	0.002	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[5a]HH)(CNO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[5a]HH)(CNO)(NHH)(H)	H(NCH)	109.7925	0.227	2	109.7925	0.052	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]2H)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]2H)(COO)(NHH)(H)	H(NCH)	107.3960	1.694	2	107.3960	2.870	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]CO)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]CO)(COO)(NHH)(H)	H(NCH)	109.8795	5.122	2	109.8795	26.231	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	H(NCH)	109.3634	3.715	35	109.3634	13.798	35	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	H(NCH)	112.2225	1.527	2	112.2225	2.331	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HH)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HH)(COO)(NHH)(H)	H(NCH)	108.5598	2.113	6	108.5598	4.466	6	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HO)(COO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HO)(COO)(NHH)(H)	H(NCH)	109.2695	0.183	2	109.2695	0.034	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CH3)(CNO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CH3)(CNO)(NHH)(H)	H(NCH)	111.4143	2.716	12	111.4143	7.377	12	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CHHS)(CNO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CHHS)(CNO)(NHH)(H)	H(NCH)	103.6267	7.227	2	103.6267	52.229	2	109.6314	11.561	83	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(H)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHH)(H)	H(NCH)	N(CC[6a]C[5]H)(H)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHH)(H)	H(NCH)	108.0980	4.664	2	108.0980	21.754	2	108.0980	21.754	2	109.5953	11.599	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:3:3:3:	3:	C-4:H-1:H-1:	C-4:C-3:C-3:N-3:	N-3:	N(CC3)(H)2	C(CC[5a]C[6a]H)(COO)2(NHH)	H(NCH)	N(CC3)(H)2	C(CC[5a]C[6a]H)(COO)2(NHH)	H(NCH)	109.3137	0.033	3	109.3137	0.001	3	109.3137	0.001	3	109.3137	0.001	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCCH)(CHHO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCCH)(CHHO)(NHH)(H)	H(NCH)	109.3910	1.458	2	109.3910	2.126	2	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCFH)(CHHO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCFH)(CHHO)(NHH)(H)	H(NCH)	115.5365	0.022	2	115.5365	0.000	2	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCHH)(CH3)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCHH)(CH3)(NHH)(H)	H(NCH)	110.6857	4.073	15	110.6857	16.589	15	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CCHH)(CHHO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CCHH)(CHHO)(NHH)(H)	H(NCH)	109.1885	0.042	2	109.1885	0.002	2	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HH)(CCHO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HH)(CCHO)(NHH)(H)	H(NCH)	107.7135	1.620	4	107.7135	2.625	4	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HH)(CH3)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HH)(CH3)(NHH)(H)	H(NCH)	110.4840	0.455	2	110.4840	0.207	2	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	H(NCH)	105.5405	3.737	2	105.5405	13.966	2	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CC[6a]HO)(CHHO)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CC[6a]HO)(CHHO)(NHH)(H)	H(NCH)	108.4055	2.780	2	108.4055	7.726	2	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(H)2	C(CHHN)(CH3)(NHH)(H)	H(NCH)	N(CCCH)(H)2	C(CHHN)(CH3)(NHH)(H)	H(NCH)	110.6287	3.970	4	110.6287	15.762	4	110.0213	13.225	35	110.0213	13.225	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:2:	3:	C-4:H-1:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC3)(H)2	C(CC[6]HH)2(NHH)(CN)	H(NCH)	N(CC3)(H)2	C(CC[6]HH)2(NHH)(CN)	H(NCH)	107.1460	0.856	2	107.1460	0.732	2	107.1460	0.732	2	107.1460	0.732	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(H)2	C(CCCH)(CH3)(CNO)(NHH)	H(NCH)	N(CC3)(H)2	C(CCCH)(CH3)(CNO)(NHH)	H(NCH)	109.2420	0.201	2	109.2420	0.040	2	109.8013	6.504	16	109.8013	6.504	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(H)2	C(CCCH)(CHHO)(COO)(NHH)	H(NCH)	N(CC3)(H)2	C(CCCH)(CHHO)(COO)(NHH)	H(NCH)	109.6405	3.701	4	109.6405	13.694	4	109.8013	6.504	16	109.8013	6.504	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(H)2	C(CCHH)(CF3)(COO)(NHH)	H(NCH)	N(CC3)(H)2	C(CCHH)(CF3)(COO)(NHH)	H(NCH)	110.2340	1.953	2	110.2340	3.814	2	109.8013	6.504	16	109.8013	6.504	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(H)2	C(CC[6a]CH)(CF3)(COO)(NHH)	H(NCH)	N(CC3)(H)2	C(CC[6a]CH)(CF3)(COO)(NHH)	H(NCH)	110.2343	4.043	4	110.2343	16.344	4	109.8013	6.504	16	109.8013	6.504	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(H)2	C(CH3)2(CNO)(NHH)	H(NCH)	N(CC3)(H)2	C(CH3)2(CNO)(NHH)	H(NCH)	109.5925	0.722	4	109.5925	0.521	4	109.8013	6.504	16	109.8013	6.504	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(H)2	C(CCHH)(CH3)2(NHH)	H(NCH)	N(CC3)(H)2	C(CCHH)(CH3)2(NHH)	H(NCH)	114.0030	1.503	2	114.0030	2.260	2	109.0435	19.891	16	109.0435	19.891	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(H)2	C(CCHH)3(NHH)	H(NCH)	N(CC3)(H)2	C(CCHH)3(NHH)	H(NCH)	109.6195	1.053	2	109.6195	1.109	2	109.0435	19.891	16	109.0435	19.891	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(H)2	C(CH3)3(NHH)	H(NCH)	N(CC3)(H)2	C(CH3)3(NHH)	H(NCH)	108.6947	2.628	4	108.6947	6.907	4	109.0435	19.891	16	109.0435	19.891	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(H)2	C(CHHN)2(CH3)(NHH)	H(NCH)	N(CC3)(H)2	C(CHHN)2(CH3)(NHH)	H(NCH)	105.9232	6.243	4	105.9232	38.969	4	109.0435	19.891	16	109.0435	19.891	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(H)2	C(CHHO)3(NHH)	H(NCH)	N(CC3)(H)2	C(CHHO)3(NHH)	H(NCH)	109.7450	4.694	4	109.7450	22.035	4	109.0435	19.891	16	109.0435	19.891	16	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:1:1:	5:3:1:1:	3:	C-4:H-1:H-1:	C[3x3,4,3x5,14x6]-5:N-3:H-1:H-1:	N-3:	N(CC[3x3,4,3x5,14x6]HH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NHH)(H)2	H(NCH)	N(CC[3x3,4,3x5,14x6]HH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NHH)(H)2	H(NCH)	111.3870	3.023	8	111.3870	9.136	8	111.3870	9.136	8	111.3870	9.136	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:2:1:	3:4:3:1:	3:	C-4:O-2:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	H(NCO)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	H(NCO)	126.2940	0.000	1	126.2940	0.000	1	126.2940	0.000	1	126.2940	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:2:1:	3:4:4:3:	3:	C-4:O-2:H-1:	C-3:C-4:C-4:N-3:	N-3:	N(CC3)(OH)(H)	C(CC[6a]O)(CH3)2(NHO)	H(NCO)	N(CC3)(OH)(H)	C(CC[6a]O)(CH3)2(NHO)	H(NCO)	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:2:1:	4:3:1:1:	3:	C-4:O-2:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(OC)(H)	C(C[5]C[5]N[5]H)(NHO)(H)2	H(NCO)	N(CC[5]HH)(OC)(H)	C(C[5]C[5]N[5]H)(NHO)(H)2	H(NCO)	109.6050	0.000	1	109.6050	0.000	1	109.6050	0.000	1	109.6050	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:2:1:	4:4:3:1:	3:	C-4:O-2:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	H(NCO)	N(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	H(NCO)	126.3730	0.000	1	126.3730	0.000	1	126.3730	0.000	1	126.3730	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:2:1:	4:4:3:3:	3:	C-4:O-2:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(OC)(H)	C(CH3)2(CCN)(NHO)	H(NCO)	N(CC3)(OC)(H)	C(CH3)2(CCN)(NHO)	H(NCO)	111.2900	0.000	1	111.2900	0.000	1	111.2900	0.000	1	111.2900	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:2:1:	4:4:4:3:	3:	C-4:O-2:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(OH)(H)	C(CC[5a]HO)(CF3)(CH3)(NHO)	H(NCO)	N(CC3)(OH)(H)	C(CC[5a]HO)(CF3)(CH3)(NHO)	H(NCO)	107.5580	0.000	1	107.5580	0.000	1	107.5580	0.000	1	107.5580	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(CNO)(H)	C(NCH)(H)3	H(NCC)	N(CH3)(CNO)(H)	C(NCH)(H)3	H(NCC)	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1	113.9060	29.483	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(NCH)(H)	C(NHN)(H)3	H(NCN)	N(CH3)(NCH)(H)	C(NHN)(H)3	H(NCN)	111.1935	0.658	2	111.1935	0.433	2	113.2560	36.494	4	113.9060	29.483	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(NNO)(H)	C(NHN)(H)3	H(NCN)	N(CH3)(NNO)(H)	C(NHN)(H)3	H(NCN)	122.1020	0.000	1	122.1020	0.000	1	113.2560	36.494	4	113.9060	29.483	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(NPP)(H)	C(NHN)(H)3	H(NCN)	N(CH3)(NPP)(H)	C(NHN)(H)3	H(NCN)	108.5350	0.000	1	108.5350	0.000	1	113.2560	36.494	4	113.9060	29.483	5	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	H(NCC)	117.0040	0.000	1	117.0040	0.000	1	117.3010	0.176	2	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCO)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCO)(NCH)(H)2	H(NCC)	117.5980	0.000	1	117.5980	0.000	1	117.3010	0.176	2	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	115.2370	3.994	2	115.2370	15.950	2	115.2370	15.950	2	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	116.7612	1.333	5	116.7612	1.776	5	117.1931	6.086	9	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	117.7330	3.628	4	117.7330	13.161	4	117.1931	6.086	9	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(NCN)	N(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(NCN)	110.2007	0.585	3	110.2007	0.343	3	112.4093	19.740	4	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(NOO)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(NCN)	N(CC[6a]HH)(NOO)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(NCN)	119.0350	0.000	1	119.0350	0.000	1	112.4093	19.740	4	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(NCH)(H)	C(NHN)2(H)2	H(NCN)	N(CHHN)(NCH)(H)	C(NHN)2(H)2	H(NCN)	108.7065	0.209	2	108.7065	0.044	2	108.7065	0.044	2	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	107.5620	0.000	1	107.5620	0.000	1	110.0120	12.005	2	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:1:1:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[4]O)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[4]O)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	112.4620	0.000	1	112.4620	0.000	1	110.0120	12.005	2	114.6137	17.138	21	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:2:1:	3:	C-4:S-3:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(NCS)	112.6003	3.309	3	112.6003	10.946	3	112.6003	10.946	3	112.6003	10.946	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	H(NCC)	122.5340	0.000	1	122.5340	0.000	1	122.5340	0.000	1	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	99.0246	0.000	1	99.0246	0.000	1	99.0246	0.000	1	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[5a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	H(NC[6a]C)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	H(NC[6a]C)	115.9100	0.000	1	115.9100	0.000	1	115.9100	0.000	1	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[6]-3:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(NC[6a]C)	116.1780	0.000	1	116.1780	0.000	1	116.1780	0.000	1	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:N-3:H-1:	C[6]-3:N-3:N-3:H-1:	N-3:	N(CC[6]HN)(NNiC)(H)	C(C[6]C[6]N[6])(NHN)2(H)	H(NCN)	N(CC[6]HN)(NNiC)(H)	C(C[6]C[6]N[6])(NHN)2(H)	H(NCN)	123.0670	0.315	2	123.0670	0.099	2	123.0670	0.099	2	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	H(NCN)	110.4700	0.000	1	110.4700	0.000	1	109.3577	0.980	3	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(NCN)	108.8015	0.323	2	108.8015	0.104	2	109.3577	0.980	3	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	H(NCS)	120.0760	0.000	1	120.0760	0.000	1	120.0760	0.000	1	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[5a]-3:C-3:N-3:H-1:	N-3:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	H(NCS)	113.7880	0.000	1	113.7880	0.000	1	113.7880	0.000	1	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(NCS)	119.4240	4.674	3	119.4240	21.845	3	115.9998	84.739	5	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(NCS)	121.0450	0.000	1	121.0450	0.000	1	115.9998	84.739	5	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	H(NCS)	100.6820	0.000	1	100.6820	0.000	1	115.9998	84.739	5	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	112.3480	3.176	7	112.3480	10.088	7	112.3480	10.088	7	114.2675	45.933	23	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CNS)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	114.4670	0.000	1	114.4670	0.000	1	114.4670	0.000	1	114.4670	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:3:4:	3:	C-4:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:C-4:	N-3:	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	H(NC[6a]C)	N(CC[5a]C[6a]C)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(CF3)	H(NC[6a]C)	105.7870	0.000	1	105.7870	0.000	1	105.7870	0.000	1	105.7870	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CH3)(NCH)	H(NCC)	N(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CH3)(NCH)	H(NCC)	111.0500	0.000	1	111.0500	0.000	1	116.8143	25.251	3	115.6292	22.451	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	H(NCC)	N(CC[6a]2C)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CN[5]CH)(NCH)	H(NCC)	119.6965	0.812	2	119.6965	0.660	2	116.8143	25.251	3	115.6292	22.451	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:3:4:3:	3:	C-4:S-3:H-1:	C[5a]-3:C[5a]-3:C-4:N-3:	N-3:	N(CC[5a]2C)(SCO)(H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	H(NCS)	N(CC[5a]2C)(SCO)(H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(CH3)(NHS)	H(NCS)	112.0740	0.000	1	112.0740	0.000	1	112.0740	0.000	1	115.6292	22.451	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	112.8610	0.000	1	112.8610	0.000	1	114.2345	1.153	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(NCC)	114.3450	0.000	1	114.3450	0.000	1	114.2345	1.153	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	H(NCC)	114.5503	1.075	4	114.5503	1.156	4	114.2345	1.153	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(NCC)	129.9280	0.000	1	129.9280	0.000	1	129.9280	0.000	1	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	117.1200	0.000	1	117.1200	0.000	1	115.4518	6.799	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	115.5440	0.000	1	115.5440	0.000	1	115.4518	6.799	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	115.9120	0.000	1	115.9120	0.000	1	115.4518	6.799	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	H(NCC)	115.3550	0.000	1	115.3550	0.000	1	115.4518	6.799	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	H(NCC)	118.1800	0.000	1	118.1800	0.000	1	115.4518	6.799	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	110.6000	0.000	1	110.6000	0.000	1	115.4518	6.799	6	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(NCC)	114.6930	0.000	1	114.6930	0.000	1	114.6930	0.000	1	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:C[6a]-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(NC[6a]C)	114.0393	2.059	3	114.0393	4.240	3	114.0393	4.240	3	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	H(NCN)	106.5900	0.000	1	106.5900	0.000	1	106.1370	0.410	2	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	H(NCN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	H(NCN)	105.6840	0.000	1	105.6840	0.000	1	106.1370	0.410	2	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	B[5]-3:C-4:N-3:H-1:	N-3:	N(CB[5]CH)(SCO)(H)	C(B[5]O[5]2)(CCCH)(NHS)(H)	H(NCS)	N(CB[5]CH)(SCO)(H)	C(B[5]O[5]2)(CCCH)(NHS)(H)	H(NCS)	112.8870	0.000	1	112.8870	0.000	1	112.8870	0.000	1	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(NCS)	120.2150	0.000	1	120.2150	0.000	1	120.4930	0.155	2	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	H(NCS)	120.7710	0.000	1	120.7710	0.000	1	120.4930	0.155	2	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[5a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[5a]C[5]H)(SCO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	H(NCS)	N(CC[5a]C[5]H)(SCO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	H(NCS)	114.1000	0.000	1	114.1000	0.000	1	114.1000	0.000	1	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	H(NCS)	116.6560	0.000	1	116.6560	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	H(NCS)	114.7840	0.000	1	114.7840	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	H(NCS)	113.8550	4.832	2	113.8550	23.352	2	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	H(NCS)	115.0980	0.000	1	115.0980	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	119.7760	0.000	1	119.7760	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	H(NCS)	113.2962	4.879	5	113.2962	23.801	5	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	113.2013	4.883	9	113.2013	23.848	9	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	108.7190	0.000	1	108.7190	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	117.1625	5.078	2	117.1625	25.783	2	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(NCS)	108.3586	5.888	4	108.3586	34.672	4	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	H(NCS)	110.6700	0.000	1	110.6700	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(NCS)	112.5280	10.499	2	112.5280	110.232	2	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	H(NCS)	122.4940	0.000	1	122.4940	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	H(NCS)	114.9420	0.000	1	114.9420	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	113.0957	6.506	3	113.0957	42.322	3	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	H(NCS)	112.5160	0.000	1	112.5160	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	H(NCS)	115.6245	1.842	2	115.6245	3.393	2	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	96.9123	0.000	1	96.9123	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(NCS)	113.4810	0.000	1	113.4810	0.000	1	113.0601	31.241	40	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(NHS)(H)	H(NCS)	109.7400	0.517	3	109.7400	0.267	3	109.7400	0.267	3	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	H(NCS)	114.8660	0.000	1	114.8660	0.000	1	113.5059	23.896	7	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	112.9892	5.888	5	112.9892	34.674	5	113.5059	23.896	7	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	H(NCS)	114.7290	0.000	1	114.7290	0.000	1	113.5059	23.896	7	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:Si-4:N-3:H-1:	N-3:	N(CC[6a]SiH)(SCO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(NCS)	N(CC[6a]SiH)(SCO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(NCS)	113.5510	0.000	1	113.5510	0.000	1	113.3375	0.091	2	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:1:	3:	C-4:S-3:H-1:	C[6a]-3:Si-4:N-3:H-1:	N-3:	N(CC[6a]SiH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(NCS)	N(CC[6a]SiH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(NCS)	113.1240	0.000	1	113.1240	0.000	1	113.3375	0.091	2	113.5726	26.571	75	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:3:2:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:N-3:C-2:	N-3:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	H(NCS)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CF3)(NHS)(CN)	H(NCS)	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	111.2620	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	N(CC[6a]CC)(CNO)(H)	C(C[6a]C[6a]2)(CH3)2(NCH)	H(NCC)	115.7407	2.384	4	115.7407	5.682	4	115.7407	5.682	4	114.6482	18.659	9	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:N-3:H-1:	C[5a]-3:C-4:C-4:N-3:	N-3:	N(CC[5a]CC)(NCH)(H)	C(C[5a]N[5a]2)(CH3)2(NHN)	H(NCN)	N(CC[5a]CC)(NCH)(H)	C(C[5a]N[5a]2)(CH3)2(NHN)	H(NCN)	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	114.6482	18.659	9	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	H(NCS)	N(CC[6a]CC)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(CF3)(NHS)	H(NCS)	119.2465	4.439	2	119.2465	19.700	2	116.6527	30.034	3	114.6482	18.659	9	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:S-3:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	H(NCS)	N(CC[6a]CC)(SC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CH3)(NHS)	H(NCS)	111.4650	0.000	1	111.4650	0.000	1	116.6527	30.034	3	114.6482	18.659	9	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	3:4:4:3:	3:	C-4:S-3:H-1:	C[6a]-3:C[5]-4:C-4:N-3:	N-3:	N(CC[6a]C[5]C)(SCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	H(NCS)	N(CC[6a]C[5]C)(SCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	H(NCS)	108.6140	0.000	1	108.6140	0.000	1	108.6140	0.000	1	114.6482	18.659	9	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	118.1020	0.000	1	118.1020	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	H(NCC)	118.9360	0.000	1	118.9360	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	H(NCC)	114.3880	0.000	1	114.3880	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	H(NCC)	108.9700	0.000	1	108.9700	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	H(NCC)	113.2717	3.086	3	113.2717	9.525	3	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	H(NCC)	116.3710	0.000	1	116.3710	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	H(NCC)	113.4540	0.000	1	113.4540	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	117.5560	0.000	1	117.5560	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.8400	0.000	1	116.8400	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	N(CCHH)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	117.8800	0.000	1	117.8800	0.000	1	115.1927	10.173	12	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	119.2380	0.000	1	119.2380	0.000	1	119.2380	0.000	1	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(NCH)(H)	C(CC[6a]CH)(NHN)(H)2	H(NCN)	N(CCHH)(NCH)(H)	C(CC[6a]CH)(NHN)(H)2	H(NCN)	110.4770	0.000	1	110.4770	0.000	1	117.4317	24.904	4	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(NOO)(H)	C(CC3)(NHN)(H)2	H(NCN)	N(CCHH)(NOO)(H)	C(CC3)(NHN)(H)2	H(NCN)	118.8270	0.000	1	118.8270	0.000	1	117.4317	24.904	4	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	H(NCN)	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	H(NCN)	122.3260	0.000	1	122.3260	0.000	1	117.4317	24.904	4	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(NOO)(H)	C(CN[6]HH)(NHN)(H)2	H(NCN)	N(CCHH)(NOO)(H)	C(CN[6]HH)(NHN)(H)2	H(NCN)	118.0970	0.000	1	118.0970	0.000	1	117.4317	24.904	4	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:P-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(PCC)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(CCHH)(PCC)(H)	C(CHHN)(NHP)(H)2	H(NCP)	119.4800	0.000	1	119.4800	0.000	1	119.4800	0.000	1	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:1:1:	3:	C-4:S-3:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCO)(H)	C(CC[6a]CO)(NHS)(H)2	H(NCS)	N(CCHH)(SCO)(H)	C(CC[6a]CO)(NHS)(H)2	H(NCS)	108.0710	0.000	1	108.0710	0.000	1	108.0710	0.000	1	115.7278	15.927	19	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	H(NCC)	114.6680	0.000	1	114.6680	0.000	1	114.6680	0.000	1	117.8803	28.847	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC3)(NHS)(CN)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC3)(NHS)(CN)(H)	H(NCS)	128.2250	0.000	1	128.2250	0.000	1	118.3391	31.690	7	117.8803	28.847	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CC)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CC)(H)	H(NCS)	122.5370	0.000	1	122.5370	0.000	1	118.3391	31.690	7	117.8803	28.847	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CN)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CN)(H)	H(NCS)	115.4490	0.168	2	115.4490	0.028	2	118.3391	31.690	7	117.8803	28.847	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:2:1:	3:	C-4:S-3:H-1:	C-4:N-3:C-2:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC[6a]CH)(NHS)(CN)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC[6a]CH)(NHS)(CN)(H)	H(NCS)	115.5713	4.187	3	115.5713	17.535	3	118.3391	31.690	7	117.8803	28.847	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	124.3140	0.000	1	124.3140	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	117.2670	0.778	2	117.2670	0.605	2	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	124.6800	0.000	1	124.6800	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	115.2840	0.000	1	115.2840	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	115.9790	0.000	1	115.9790	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	117.9650	0.000	1	117.9650	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	118.7640	3.183	2	118.7640	10.134	2	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	115.8390	0.000	1	115.8390	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	119.5160	0.000	1	119.5160	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	107.0650	0.000	1	107.0650	0.000	1	117.7253	21.324	12	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	117.7180	0.000	1	117.7180	0.000	1	117.7180	0.000	1	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	N-3:	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(NCC)	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(NCC)	117.0630	1.181	2	117.0630	1.394	2	117.0630	1.394	2	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[4]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[4]H)(C[6a]C[6a]2)(H)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[4]H)(C[6a]C[6a]2)(H)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	115.5205	1.365	2	115.5205	1.864	2	115.5205	1.864	2	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	H(NC[6a]C)	109.1550	0.000	1	109.1550	0.000	1	109.1550	0.000	1	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(NCN)	123.4250	0.000	1	123.4250	0.000	1	119.1203	59.947	3	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	H(NCN)	123.7540	0.000	1	123.7540	0.000	1	119.1203	59.947	3	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CH3)(CCH)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CH3)(CCH)(NHN)(H)	H(NCN)	110.1820	0.000	1	110.1820	0.000	1	119.1203	59.947	3	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC3)(CCH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC3)(CCH)(NHS)(H)	H(NCS)	107.6350	0.000	1	107.6350	0.000	1	113.1531	34.827	7	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC3)(CHN)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC3)(CHN)(NHS)(H)	H(NCS)	109.1110	1.068	2	109.1110	1.140	2	113.1531	34.827	7	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC3)(COO)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC3)(COO)(NHS)(H)	H(NCS)	117.9377	6.142	3	117.9377	37.729	3	113.1531	34.827	7	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CF3)(CCH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CF3)(CCH)(NHS)(H)	H(NCS)	112.4020	0.000	1	112.4020	0.000	1	113.1531	34.827	7	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	H(NCS)	117.0847	4.054	3	117.0847	16.432	3	117.0847	16.432	3	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	106.9385	0.416	2	106.9385	0.173	2	110.8665	28.517	4	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	111.3550	0.000	1	111.3550	0.000	1	110.8665	28.517	4	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	118.2340	0.000	1	118.2340	0.000	1	110.8665	28.517	4	115.6828	28.374	35	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:3:3:3:	3:	C-4:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:N-3:C-3:	N-3:	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	H(NC[6a]C)	114.9060	0.000	1	114.9060	0.000	1	114.9060	0.000	1	114.9060	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	H(NCC)	110.6445	5.361	2	110.6445	28.736	2	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.1595	2.030	2	117.1595	4.121	2	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	H(NCC)	114.1592	5.076	13	114.1592	25.763	13	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	114.4540	0.997	2	114.4540	0.994	2	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	114.4320	0.000	1	114.4320	0.000	1	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNO)(H)	C(CN[5]HH)(CC3)(NCH)(H)	H(NCC)	N(CCCH)(CNO)(H)	C(CN[5]HH)(CC3)(NCH)(H)	H(NCC)	119.2200	0.000	1	119.2200	0.000	1	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	H(NCC)	112.1845	0.657	2	112.1845	0.432	2	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	H(NCC)	112.4330	0.000	1	112.4330	0.000	1	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(NCC)	117.8735	0.241	2	117.8735	0.058	2	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	H(NCC)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	H(NCC)	110.2660	0.000	1	110.2660	0.000	1	114.2612	17.897	27	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CCHH)(CF3)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CCHH)(CF3)(NHN)(H)	H(NCN)	129.6460	0.000	1	129.6460	0.000	1	116.4780	112.108	7	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	H(NCN)	111.8093	12.025	3	111.8093	144.611	3	116.4780	112.108	7	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(NCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	H(NCN)	N(CCCH)(NCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	H(NCN)	107.6100	0.000	1	107.6100	0.000	1	116.4780	112.108	7	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(NOO)(H)	C(CCHN)(CHHN)(NHN)(H)	H(NCN)	N(CCCH)(NOO)(H)	C(CCHN)(CHHN)(NHN)(H)	H(NCN)	124.4050	0.000	1	124.4050	0.000	1	116.4780	112.108	7	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(NOO)(H)	C(CHHN)2(NHN)(H)	H(NCN)	N(CCCH)(NOO)(H)	C(CHHN)2(NHN)(H)	H(NCN)	118.2570	0.000	1	118.2570	0.000	1	116.4780	112.108	7	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCCH)(CCHH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCCH)(CCHH)(NHS)(H)	H(NCS)	117.8970	0.000	1	117.8970	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCCH)(CF3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCCH)(CF3)(NHS)(H)	H(NCS)	118.8850	0.000	1	118.8850	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCCH)(CH3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCCH)(CH3)(NHS)(H)	H(NCS)	107.8410	0.000	1	107.8410	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCFF)(CCHH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCFF)(CCHH)(NHS)(H)	H(NCS)	115.3500	0.000	1	115.3500	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCFF)(CF3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCFF)(CF3)(NHS)(H)	H(NCS)	110.5330	0.000	1	110.5330	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	113.5370	0.000	1	113.5370	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHH)(CH3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHH)(CH3)(NHS)(H)	H(NCS)	115.3130	0.000	1	115.3130	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHH)2(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHH)2(NHS)(H)	H(NCS)	112.5640	0.000	1	112.5640	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHN)(CC3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHN)(CC3)(NHS)(H)	H(NCS)	112.7790	0.327	2	112.7790	0.107	2	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHN)(CFFS)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHN)(CFFS)(NHS)(H)	H(NCS)	119.4960	2.100	2	119.4960	4.410	2	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	H(NCS)	120.8260	0.000	1	120.8260	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	H(NCS)	110.2610	0.000	1	110.2610	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	H(NCS)	113.9580	0.000	1	113.9580	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CCHH)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CCHH)(NHS)(H)	H(NCS)	110.7670	0.000	1	110.7670	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CClCC)(CCHO)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CClCC)(CCHO)(NHS)(H)	H(NCS)	110.6040	2.488	2	110.6040	6.188	2	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCO)(H)	C(CHHP)(CF3)(NHS)(H)	H(NCS)	N(CCCH)(SCO)(H)	C(CHHP)(CF3)(NHS)(H)	H(NCS)	112.7090	0.000	1	112.7090	0.000	1	114.0105	14.705	19	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]2H)(CF3)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]2H)(CF3)(NHS)(H)	H(NCS)	113.5780	0.000	1	113.5780	0.000	1	116.3622	15.452	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(NCS)	111.0320	0.000	1	111.0320	0.000	1	116.3622	15.452	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(NCS)	120.6340	0.000	1	120.6340	0.000	1	116.3622	15.452	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	H(NCS)	118.2040	0.000	1	118.2040	0.000	1	116.3622	15.452	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	H(NCS)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	H(NCS)	118.3630	0.000	1	118.3630	0.000	1	116.3622	15.452	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	H(NCS)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	H(NCS)	113.4400	0.000	1	113.4400	0.000	1	118.2476	11.869	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCFF)(NHS)(H)	H(NCS)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCFF)(NHS)(H)	H(NCS)	120.8655	0.647	2	120.8655	0.419	2	118.2476	11.869	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(NCS)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(NCS)	115.7810	0.000	1	115.7810	0.000	1	118.2476	11.869	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	H(NCS)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	H(NCS)	120.2860	0.000	1	120.2860	0.000	1	118.2476	11.869	5	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:1:	3:	C-4:S-3:H-1:	Si-4:C-4:N-3:H-1:	N-3:	N(CSiCH)(SCO)(H)	C(SiC[6a]CC)(CC3)(NHS)(H)	H(NCS)	N(CSiCH)(SCO)(H)	C(SiC[6a]CC)(CC3)(NHS)(H)	H(NCS)	115.9880	0.000	1	115.9880	0.000	1	115.9880	0.000	1	114.9318	25.766	64	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:2:	3:	C-4:S-3:H-1:	C-4:C-4:N-3:C-2:	N-3:	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	H(NCS)	N(CC3)(SCO)(H)	C(CF3)(CH3)(NHS)(CN)	H(NCS)	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	112.5865	1.940	2	112.5865	3.762	2	114.4340	6.224	4	114.6050	6.440	7	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	H(NCC)	115.4890	0.000	1	115.4890	0.000	1	114.4340	6.224	4	114.6050	6.440	7	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	H(NCC)	117.0740	0.000	1	117.0740	0.000	1	114.4340	6.224	4	114.6050	6.440	7	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(SCO)(H)	C(CCHH)2(CCH)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CCHH)2(CCH)(NHS)	H(NCS)	113.0710	0.000	1	113.0710	0.000	1	114.8330	9.847	3	114.6050	6.440	7	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:3:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC3)(SCO)(H)	C(CHHN)(CF3)(CCH)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CHHN)(CF3)(CCH)(NHS)	H(NCS)	115.7140	3.878	2	115.7140	15.037	2	114.8330	9.847	3	114.6050	6.440	7	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CCO)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CCO)(H)	C(CH3)3(NCH)	H(NCC)	116.1940	0.000	1	116.1940	0.000	1	114.9252	8.277	5	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNO)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	111.3020	0.000	1	111.3020	0.000	1	114.9252	8.277	5	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(CNO)(H)	C(CH3)3(NCH)	H(NCC)	N(CC3)(CNO)(H)	C(CH3)3(NCH)	H(NCC)	115.7100	2.874	3	115.7100	8.262	3	114.9252	8.277	5	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-4:N-3:	N-3:	N(CC[6]CC)(CNS)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	H(NCC)	N(CC[6]CC)(CNS)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	H(NCC)	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:N-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(NCH)(H)	C(CH3)3(NHN)	H(NCN)	N(CC3)(NCH)(H)	C(CH3)3(NHN)	H(NCN)	106.5640	0.000	1	106.5640	0.000	1	108.5510	4.505	3	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:N-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(NPP)(H)	C(CH3)3(NHN)	H(NCN)	N(CC3)(NPP)(H)	C(CH3)3(NHN)	H(NCN)	109.5445	1.757	2	109.5445	3.088	2	108.5510	4.505	3	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SCN)(H)	C(CH3)3(NHS)	H(NCS)	N(CC3)(SCN)(H)	C(CH3)3(NHS)	H(NCS)	112.4480	0.000	1	112.4480	0.000	1	114.5013	5.572	6	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SCO)(H)	C(CCCH)(CCHO)(CH3)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CCCH)(CCHO)(CH3)(NHS)	H(NCS)	118.6830	0.000	1	118.6830	0.000	1	114.5013	5.572	6	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CCCH)(CF3)(CH3)(NHS)	H(NCS)	113.1650	1.420	2	113.1650	2.016	2	114.5013	5.572	6	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SCO)(H)	C(CCHH)(CF3)(CH3)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CCHH)(CF3)(CH3)(NHS)	H(NCS)	114.3130	0.000	1	114.3130	0.000	1	114.5013	5.572	6	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:3:1:	4:4:4:3:	3:	C-4:S-3:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SCO)(H)	C(CC[6a]CH)(CF3)(CH3)(NHS)	H(NCS)	N(CC3)(SCO)(H)	C(CC[6a]CH)(CF3)(CH3)(NHS)	H(NCS)	115.2340	0.000	1	115.2340	0.000	1	114.5013	5.572	6	113.4397	11.445	15	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CCCH)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CCCH)(CH3)(H)	C(NCH)(H)3	H(NCC)	108.3858	2.435	4	108.3858	5.929	4	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CCHH)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CCHH)(CH3)(H)	C(NCH)(H)3	H(NCC)	109.5238	4.621	10	109.5238	21.354	10	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5,6]HH)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5,6]HH)(CH3)(H)	C(NCH)(H)3	H(NCC)	110.6290	0.000	1	110.6290	0.000	1	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[5]CH)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[5]CH)(CH3)(H)	C(NCH)(H)3	H(NCC)	110.4470	0.000	1	110.4470	0.000	1	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]2C)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]2C)(CH3)(H)	C(NCH)(H)3	H(NCC)	109.8110	0.249	2	109.8110	0.062	2	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]CC)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]CC)(CH3)(H)	C(NCH)(H)3	H(NCC)	112.5320	0.000	1	112.5320	0.000	1	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(NCH)(H)3	H(NCC)	109.2653	2.477	6	109.2653	6.137	6	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)2(H)	C(NCH)(H)3	H(NCC)	N(CH3)2(H)	C(NCH)(H)3	H(NCC)	111.0920	6.546	14	111.0920	42.854	14	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CRuNS)(CH3)(H)	C(NCH)(H)3	H(NCC)	N(CRuNS)(CH3)(H)	C(NCH)(H)3	H(NCC)	117.5210	0.000	1	117.5210	0.000	1	110.2603	22.856	40	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C-4:P-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(CH3)(PO3)(H)	C(NHP)(H)3	H(NCP)	N(CH3)(PO3)(H)	C(NHP)(H)3	H(NCP)	117.6080	0.000	1	117.6080	0.000	1	117.6080	0.000	1	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C[5,6]-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C(NC[5,6]H)(H)3	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C(NC[5,6]H)(H)3	H(NC[5,6]C)	107.0027	3.173	4	107.0027	10.071	4	107.0027	10.071	4	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C[6,6]-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	C(NC[6,6]H)(H)3	H(NC[6,6]C)	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	C(NC[6,6]H)(H)3	H(NC[6,6]C)	105.3020	0.000	1	105.3020	0.000	1	105.3020	0.000	1	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6]2H)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	110.1109	2.105	8	110.1109	4.430	8	110.4991	4.121	10	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(C[6]C[6a]C[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	N(C[6]C[6a]C[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(NC[6]C)	112.0520	0.229	2	112.0520	0.052	2	110.4991	4.121	10	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	N-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NIrHH)(CH3)(H)	C(NHN)(H)3	H(NCN)	N(NIrHH)(CH3)(H)	C(NHN)(H)3	H(NCN)	108.9050	0.000	1	108.9050	0.000	1	106.7930	6.936	3	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	N-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(NRuHH)(CH3)(H)	C(NHN)(H)3	H(NCN)	N(NRuHH)(CH3)(H)	C(NHN)(H)3	H(NCN)	105.7370	2.680	2	105.7370	7.182	2	106.7930	6.936	3	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	N[4]-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(N[4]Ga[4]2H)(CH3)(H)	C(NN[4]H)(H)3	H(NN[4]C)	N(N[4]Ga[4]2H)(CH3)(H)	C(NN[4]H)(H)3	H(NN[4]C)	107.4990	2.687	2	107.4990	7.220	2	107.4990	7.220	2	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	P-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(PIrOO)(CH3)(H)	C(NHP)(H)3	H(NCP)	N(PIrOO)(CH3)(H)	C(NHP)(H)3	H(NCP)	115.2675	0.233	2	115.2675	0.054	2	113.9243	3.065	4	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	P-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(PNNO)(CH3)(H)	C(NHP)(H)3	H(NCP)	N(PNNO)(CH3)(H)	C(NHP)(H)3	H(NCP)	112.5810	1.387	2	112.5810	1.925	2	113.9243	3.065	4	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(SCOO)(CH3)(H)	C(NHS)(H)3	H(NCS)	N(SCOO)(CH3)(H)	C(NHS)(H)3	H(NCS)	116.4690	2.627	3	116.4690	6.900	3	115.8731	41.691	8	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(SC[6a]OO)(CH3)(H)	C(NHS)(H)3	H(NCS)	N(SC[6a]OO)(CH3)(H)	C(NHS)(H)3	H(NCS)	116.1855	6.969	2	116.1855	48.561	2	115.8731	41.691	8	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(SNOO)(CH3)(H)	C(NHS)(H)3	H(NCS)	N(SNOO)(CH3)(H)	C(NHS)(H)3	H(NCS)	114.4615	14.969	2	114.4615	224.063	2	115.8731	41.691	8	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:1:1:1:	3:	S-4:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(SN[5]OO)(CH3)(H)	C(NHS)(H)3	H(NCS)	N(SN[5]OO)(CH3)(H)	C(NHS)(H)3	H(NCS)	116.2840	0.000	1	116.2840	0.000	1	115.8731	41.691	8	110.7450	24.199	73	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:2:1:1:	3:	S-4:C-4:H-1:	N-3:C-2:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	H(NCS)	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CNO)(NCH)(H)2	H(NCC)	121.4430	0.000	1	121.4430	0.000	1	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CHN)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CHN)(NCH)(H)2	H(NCC)	107.2040	0.000	1	107.2040	0.000	1	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CNO)(NCH)(H)2	H(NCC)	105.6422	7.752	8	105.6422	60.089	8	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(COO)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(COO)(NCH)(H)2	H(NCC)	107.7150	0.000	1	107.7150	0.000	1	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(CCH)(NCH)(H)2	H(NCC)	108.1865	0.490	2	108.1865	0.240	2	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]3)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]3)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	107.5250	0.000	1	107.5250	0.000	1	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CNO)(NCH)(H)2	H(NCC)	109.2175	2.852	2	109.2175	8.133	2	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(COO)(NCH)(H)2	H(NCC)	123.1315	0.182	2	123.1315	0.033	2	109.4498	63.428	18	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(CC[5]HH)2(H)	C(C[5]N[5]2)(NCH)(H)2	H(NCC)	N(CC[5]HH)2(H)	C(C[5]N[5]2)(NCH)(H)2	H(NCC)	109.2100	6.346	2	109.2100	40.266	2	109.2100	40.266	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	105.8467	2.188	3	105.8467	4.788	3	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	H(NCC)	107.7280	0.000	1	107.7280	0.000	1	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(NCC)	103.7720	0.000	1	103.7720	0.000	1	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	110.4380	0.000	1	110.4380	0.000	1	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(NCC)	108.8450	0.000	1	108.8450	0.000	1	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(NCC)	110.5165	9.701	2	110.5165	94.105	2	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)2(H)	C(C[5a]N[5a]S[5a])(NCH)(H)2	H(NCC)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]S[5a])(NCH)(H)2	H(NCC)	111.1820	1.773	2	111.1820	3.145	2	108.3382	17.700	11	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	105.5825	1.934	2	105.5825	3.740	2	101.7827	45.185	3	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2)(NCH)(H)2	H(NCC)	94.1831	0.000	1	94.1831	0.000	1	101.7827	45.185	3	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	123.9250	0.000	1	123.9250	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	107.5000	0.000	1	107.5000	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	107.8530	0.000	1	107.8530	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	109.6790	0.000	1	109.6790	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	103.3750	0.000	1	103.3750	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	108.8480	0.000	1	108.8480	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	107.9136	8.761	5	107.9136	76.756	5	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	107.2280	0.000	1	107.2280	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[5,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[5,6a]C[6a])(NCH)(H)2	H(NCC)	106.4840	0.000	1	106.4840	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	103.8609	19.056	7	103.8609	363.140	7	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	109.4870	0.000	1	109.4870	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	109.9973	2.135	14	109.9973	4.557	14	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	109.3550	0.000	1	109.3550	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(NCC)	109.8273	2.933	3	109.8273	8.605	3	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	106.1120	3.422	2	106.1120	11.713	2	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	109.6778	5.046	62	109.6778	25.462	62	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(NCC)	110.0442	2.609	5	110.0442	6.809	5	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	106.2530	6.429	2	106.2530	41.332	2	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(NCC)	109.2810	0.000	1	109.2810	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	109.8450	0.000	1	109.8450	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	107.9380	0.000	2	107.9380	0.000	2	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	114.5195	5.368	2	114.5195	28.812	2	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	104.8930	0.000	1	104.8930	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	111.4938	7.406	18	111.4938	54.842	18	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(NCC)	105.7790	0.000	1	105.7790	0.000	1	109.4585	43.498	136	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(CCHH)(PCHW)(H)	C(CCH)(NHP)(H)2	H(NCP)	N(CCHH)(PCHW)(H)	C(CCH)(NHP)(H)2	H(NCP)	107.9380	0.000	1	107.9380	0.000	1	107.9380	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(PC[6a]3)(H)	C(C[5a]C[5a]O[5a])(NHP)(H)2	H(NCP)	N(CC[5a]HH)(PC[6a]3)(H)	C(C[5a]C[5a]O[5a])(NHP)(H)2	H(NCP)	110.3360	0.000	1	110.3360	0.000	1	110.3360	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PC[6a]BC)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PC[6a]BC)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	109.1720	0.000	1	109.1720	0.000	1	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PC[6a]NO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PC[6a]NO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	119.0320	2.073	2	119.0320	4.298	2	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PN3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PN3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	117.7710	0.000	1	117.7710	0.000	1	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PNNO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PNNO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	115.8279	2.271	8	115.8279	5.156	8	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PNNS)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PNNS)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	112.6040	3.676	2	112.6040	13.510	2	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PNOO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PNOO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	115.4730	2.937	4	115.4730	8.627	4	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:P-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(PO3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(CC[6a]HH)(PO3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	117.1200	0.000	1	117.1200	0.000	1	115.5711	9.450	19	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(NHS)(H)2	H(NCS)	N(CC[5a]HH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(NHS)(H)2	H(NCS)	113.6340	0.000	1	113.6340	0.000	1	113.6340	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SCOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SCOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	118.1020	0.000	1	118.1020	0.000	1	115.3586	12.312	25	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[5]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[5]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	120.5400	0.000	1	120.5400	0.000	1	115.3586	12.312	25	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[6]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[6]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	114.3340	0.000	1	114.3340	0.000	1	115.3586	12.312	25	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	115.0748	3.139	16	115.0748	9.853	16	115.3586	12.312	25	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(NCS)	113.9624	4.468	5	113.9624	19.963	5	115.3586	12.312	25	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]N[6a]2)(NHS)(H)2	H(NCS)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]N[6a]2)(NHS)(H)2	H(NCS)	119.9810	0.000	1	119.9810	0.000	1	115.3586	12.312	25	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:S-4:H-1:	N-3:N-3:H-1:H-1:	N-3:	N(CHHN)(SO3)(H)	C(NHS)2(H)2	H(NCS)	N(CHHN)(SO3)(H)	C(NHS)2(H)2	H(NCS)	118.2300	0.000	1	118.2300	0.000	1	118.2300	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C-4:Si-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(SiC3)(H)	C(C[6]C[6]N[6])(NSiH)(H)2	H(NSiC)	N(CC[6]HH)(SiC3)(H)	C(C[6]C[6]N[6])(NSiH)(H)2	H(NSiC)	109.7775	2.053	2	109.7775	4.214	2	109.7775	4.214	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[3x6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[3x6]H)(H)2	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[3x6]H)(H)2	H(NC[3x6]C)	109.7970	0.000	1	109.7970	0.000	1	103.1770	87.649	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[3x6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[3x6]H)(H)2	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[3x6]H)(H)2	H(NC[3x6]C)	96.5570	0.000	1	96.5570	0.000	1	103.1770	87.649	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[3x6]-4:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[3x6]C[6,6]3)(CCHH)(H)	C(NC[3x6]H)(CN[5]O)(H)2	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CCHH)(H)	C(NC[3x6]H)(CN[5]O)(H)2	H(NC[3x6]C)	105.3920	0.000	1	105.3920	0.000	1	105.3920	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5,6]-4:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C(NC[5,6]H)(CNO)(H)2	H(NC[5,6]C)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C(NC[5,6]H)(CNO)(H)2	H(NC[5,6]C)	110.6680	0.000	1	110.6680	0.000	1	110.6680	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	H(NC[5]C)	109.5160	0.000	1	109.5160	0.000	1	109.5160	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	109.3120	0.000	1	109.3120	0.000	1	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	112.6140	0.000	1	112.6140	0.000	1	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]2C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]2C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	107.6650	1.689	2	107.6650	2.851	2	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	110.8070	0.000	1	110.8070	0.000	1	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5]H)(H)2	H(NC[5]C)	109.4668	5.024	6	109.4668	25.242	6	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	110.0390	1.864	3	110.0390	3.476	3	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(NC[5]C)	104.3880	0.000	1	104.3880	0.000	1	109.2913	12.896	15	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-3:H-1:H-1:	N-3:	N(C[5]C[5]2C)(CCHH)(H)	C(NC[5]H)(CCH)(H)2	H(NC[5]C)	N(C[5]C[5]2C)(CCHH)(H)	C(NC[5]H)(CCH)(H)2	H(NC[5]C)	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(NC[6]C)	107.4780	0.000	1	107.4780	0.000	1	108.0360	0.623	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[5a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(NC[6]C)	108.5940	0.000	1	108.5940	0.000	1	108.0360	0.623	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	110.3245	3.007	2	110.3245	9.044	2	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	117.5750	0.000	1	117.5750	0.000	1	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[5,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[5,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	109.4462	9.390	4	109.4462	88.166	4	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	122.8600	0.000	1	122.8600	0.000	1	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6]H)(H)2	H(NC[6]C)	107.2290	0.338	2	107.2290	0.114	2	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	109.5187	4.014	21	109.5187	16.111	21	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(NC[6]C)	109.0560	0.000	1	109.0560	0.000	1	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(C[6]C[6]O[6]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]O[6]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(NC[6]C)	111.5520	0.000	1	111.5520	0.000	1	110.1160	26.348	33	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	P-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(PC[6a]2Pd)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	N(PC[6a]2Pd)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(NCP)	119.8490	0.000	1	119.8490	0.000	1	119.8490	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	P[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(P[6]O[6]2O)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(NP[6]C)	N(P[6]O[6]2O)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(NP[6]C)	116.6960	0.817	2	116.6960	0.668	2	116.6883	0.334	3	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	P[6]-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(P[6]O[6]2S)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(NP[6]C)	N(P[6]O[6]2S)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(NP[6]C)	116.6730	0.000	1	116.6730	0.000	1	116.6883	0.334	3	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	H(NCS)	114.2245	0.006	2	114.2245	0.000	2	117.6984	7.313	23	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCH)(NHS)(H)2	H(NCS)	117.8370	0.000	1	117.8370	0.000	1	117.6984	7.313	23	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[3]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[3]H)(NHS)(H)2	H(NCS)	114.4940	0.000	1	114.4940	0.000	1	117.6984	7.313	23	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	H(NCS)	117.5646	2.430	9	117.5646	5.903	9	117.6984	7.313	23	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	H(NCS)	118.8202	2.718	10	118.8202	7.387	10	117.6984	7.313	23	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C[5]-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5])(NHS)(H)2	H(NCS)	119.3360	0.000	1	119.3360	0.000	1	119.3360	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(NHS)(H)2	H(NCS)	119.1020	0.000	1	119.1020	0.000	1	116.6410	12.113	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C[6]-3:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NHS)(H)2	H(NCS)	114.1800	0.000	1	114.1800	0.000	1	116.6410	12.113	2	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:1:1:	3:	S-4:C-4:H-1:	C[6a]-3:N-3:H-1:H-1:	N-3:	N(SC[3x6]OO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	N(SC[3x6]OO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(NCS)	118.4220	0.000	1	118.4220	0.000	1	118.4220	0.000	1	111.0991	40.302	307	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	106.7330	0.000	1	106.7330	0.000	1	106.9975	7.026	10	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	110.9615	1.282	2	110.9615	1.643	2	106.9975	7.026	10	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	105.3215	0.016	2	105.3215	0.000	2	106.9975	7.026	10	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(NCC)	106.1352	2.278	5	106.1352	5.189	5	106.9975	7.026	10	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(NCS)	111.8810	0.000	1	111.8810	0.000	1	111.3110	0.650	2	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C-4:S-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CN)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CN)(H)	H(NCS)	110.7410	0.000	1	110.7410	0.000	1	111.3110	0.650	2	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:2:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:C-2:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	H(NC[5]C)	108.7300	1.157	2	108.7300	1.338	2	108.7300	1.338	2	107.8612	7.538	14	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C-3:N-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHN)(H)	C(COO)(NCH)2(H)	H(NCC)	N(CC[6a]CH)(CCHN)(H)	C(COO)(NCH)2(H)	H(NCC)	111.8210	0.000	1	111.8210	0.000	1	111.8210	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[5]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	107.6380	0.000	1	107.6380	0.000	1	107.6380	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	110.9040	0.000	1	110.9040	0.000	1	109.2445	5.508	2	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[5a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	107.5850	0.000	1	107.5850	0.000	1	109.2445	5.508	2	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	H(NCC)	109.1190	0.106	2	109.1190	0.011	2	107.1840	9.485	10	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	H(NCC)	100.8860	0.000	1	100.8860	0.000	1	107.1840	9.485	10	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	110.0460	0.000	1	110.0460	0.000	1	107.1840	9.485	10	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	106.6865	2.720	2	106.6865	7.400	2	107.1840	9.485	10	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(NCC)	103.4820	0.000	1	103.4820	0.000	1	107.1840	9.485	10	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(NCC)	108.6050	1.085	3	108.6050	1.178	3	107.1840	9.485	10	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[5a]-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	H(NCC)	108.5930	0.000	1	108.5930	0.000	1	108.5930	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	99.4975	0.000	1	99.4975	0.000	1	108.8780	18.964	15	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[5]CH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[5]CH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	108.6870	0.000	1	108.6870	0.000	1	108.8780	18.964	15	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(NCC)	108.6322	1.154	11	108.6322	1.332	11	108.8780	18.964	15	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])2(NCH)(H)	H(NCC)	121.6540	0.000	1	121.6540	0.000	1	108.8780	18.964	15	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(NCC)	108.3770	0.000	1	108.3770	0.000	1	108.8780	18.964	15	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C-3:N-3:H-1:	N-3:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	H(NCS)	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6]-3:C-3:N-3:H-1:	N-3:	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2)(COO)(NHS)(H)	H(NCS)	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2)(COO)(NHS)(H)	H(NCS)	117.7440	0.000	1	117.7440	0.000	1	117.7440	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(NCS)	114.5748	7.904	7	114.5748	62.474	7	116.3539	41.069	12	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(NCS)	117.5600	3.909	2	117.5600	15.279	2	116.3539	41.069	12	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(NCS)	119.7010	1.217	3	119.7010	1.480	3	116.3539	41.069	12	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(NCS)	114.7887	3.277	10	114.7887	10.738	10	114.3362	11.917	11	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])2(NHS)(H)	H(NCS)	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])2(NHS)(H)	H(NCS)	109.8110	0.000	1	109.8110	0.000	1	114.3362	11.917	11	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:N-3:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NC[6]H)(H)	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NC[6]H)(H)	H(NC[6]C)	107.7330	0.000	1	107.7330	0.000	1	107.7330	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	P[5]-4:C-4:H-1:	C[6a]-3:C-3:N-3:H-1:	N-3:	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	H(NP[5]C)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	H(NP[5]C)	118.0740	0.000	1	118.0740	0.000	1	118.0740	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	S-4:C-4:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	H(NCS)	119.2550	0.000	1	119.2550	0.000	1	117.4510	4.480	3	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	S-4:C-4:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	H(NCS)	117.9770	0.000	1	117.9770	0.000	1	117.4510	4.480	3	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	S-4:C-4:H-1:	C-3:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	H(NCS)	115.1210	0.000	1	115.1210	0.000	1	117.4510	4.480	3	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:1:	3:	S-4:C-4:H-1:	C[6]-3:C[6]-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	H(NCS)	118.7780	0.000	1	118.7780	0.000	1	118.7780	0.000	1	111.9751	31.230	61	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-3:N-3:	N-3:	N(CC[6a]2C)(CH3)(H)	C(C[6a]C[6a]2)2(COO)(NCH)	H(NCC)	N(CC[6a]2C)(CH3)(H)	C(C[6a]C[6a]2)2(COO)(NCH)	H(NCC)	105.2330	3.575	2	105.2330	12.782	2	105.2330	12.782	2	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[5a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	105.1863	3.394	3	105.1863	11.521	3	106.9499	8.446	23	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[5a]HH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[5a]HH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	108.4960	0.000	1	108.4960	0.000	1	106.9499	8.446	23	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CCCH)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	106.8223	3.303	14	106.8223	10.909	14	106.9499	8.446	23	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]3)(CCHH)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	108.3640	0.753	3	108.3640	0.567	3	106.9499	8.446	23	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NCH)	H(NCC)	107.5940	1.017	2	107.5940	1.034	2	106.9499	8.446	23	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:3:3:	3:	C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:N-3:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[5]H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C(C[6a]C[6a]2)3(NC[5]H)	H(NC[5]C)	107.3220	0.000	1	107.3220	0.000	1	107.3220	0.000	1	106.8321	8.170	26	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	C[5]-4:C-4:H-1:	C[5a]-3:N-3:C-4:H-1:	N-3:	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	H(NC[5]C)	105.8660	0.000	1	105.8660	0.000	1	105.8660	0.000	1	109.5963	23.217	12	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	H(NC[5]C)	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	H(NC[5]C)	107.0780	0.000	1	107.0780	0.000	1	110.5653	11.149	3	109.5963	23.217	12	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	C[5]-4:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[5]C[5]2Fe)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(NC[5]C)	N(C[5]C[5]2Fe)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(NC[5]C)	112.3090	2.014	2	112.3090	4.056	2	110.5653	11.149	3	109.5963	23.217	12	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2C)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2C)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	104.2730	0.000	1	104.2730	0.000	1	109.4379	35.408	7	109.5963	23.217	12	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(NC[6]C)	110.2987	6.022	6	110.2987	36.265	6	109.4379	35.408	7	109.5963	23.217	12	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:1:	3:	P[6]-4:C-4:H-1:	C[6a]-3:N-3:C-4:H-1:	N-3:	N(P[6]O[6]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[6]H)(CH3)(H)	H(NP[6]C)	N(P[6]O[6]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[6]H)(CH3)(H)	H(NP[6]C)	111.5290	0.000	1	111.5290	0.000	1	111.5290	0.000	1	109.5963	23.217	12	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:3:4:3:	3:	C-4:S-4:H-1:	C[5a]-3:C[6a]-3:C-4:N-3:	N-3:	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	H(NCS)	N(CC[5a]C[6a]C)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(NHS)	H(NCS)	110.3695	0.421	2	110.3695	0.177	2	110.3695	0.177	2	110.3695	0.177	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(NC[5]C)	121.4365	0.441	2	121.4365	0.194	2	118.8890	33.904	7	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CHHO)(H)2	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CHHO)(H)2	H(NC[5]C)	121.0700	0.115	2	121.0700	0.013	2	118.8890	33.904	7	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]2Fe)(CCHH)(H)	C(NC[5]H)(CC3)(H)2	H(NC[5]C)	N(C[5]C[5]2Fe)(CCHH)(H)	C(NC[5]H)(CC3)(H)2	H(NC[5]C)	118.9180	0.000	1	118.9180	0.000	1	118.8890	33.904	7	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]2H)(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(NC[5]C)	N(C[5]C[5]2H)(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(NC[5]C)	105.9080	0.000	1	105.9080	0.000	1	118.8890	33.904	7	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[5]C[5]N[5]C)(CCHH)(H)	C(NC[5]H)(CCCH)(H)2	H(NC[5]C)	N(C[5]C[5]N[5]C)(CCHH)(H)	C(NC[5]H)(CCCH)(H)2	H(NC[5]C)	122.3840	0.000	1	122.3840	0.000	1	118.8890	33.904	7	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6,6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6,6]C[3x6]2H)(CCHH)(H)	C(NC[6,6]H)(CHHO)(H)2	H(NC[6,6]C)	N(C[6,6]C[3x6]2H)(CCHH)(H)	C(NC[6,6]H)(CHHO)(H)2	H(NC[6,6]C)	109.5580	0.000	1	109.5580	0.000	1	109.5580	0.000	1	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[5a,6]C[6]H)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	N(C[6]C[5a,6]C[6]H)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(NC[6]C)	105.9890	0.000	1	105.9890	0.000	1	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	108.6260	0.000	1	108.6260	0.000	1	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	110.6846	1.078	9	110.6846	1.163	9	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CCCS)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CCCS)(H)2	H(NC[6]C)	110.1485	4.083	4	110.1485	16.667	4	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	110.6273	2.767	4	110.6273	7.658	4	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(NC[6]C)	106.7260	0.000	1	106.7260	0.000	1	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]C[6]O[6]H)(CCHH)(H)	C(NC[6]H)(CCCH)(H)2	H(NC[6]C)	N(C[6]C[6]O[6]H)(CCHH)(H)	C(NC[6]H)(CCCH)(H)2	H(NC[6]C)	117.0640	0.000	1	117.0640	0.000	1	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(C[6]N[5,6]C[6]H)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	N(C[6]N[5,6]C[6]H)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(NC[6]C)	107.5980	0.000	1	107.5980	0.000	1	110.2394	8.155	22	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	Ga[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(Ga[6]N[6]2O)(CCHH)(H)	C(NGa[6]H)(CH3)(H)2	H(NGa[6]C)	N(Ga[6]N[6]2O)(CCHH)(H)	C(NGa[6]H)(CH3)(H)2	H(NGa[6]C)	112.9940	0.000	1	112.9940	0.000	1	112.9940	0.000	1	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(P[6]N[6]2Cl)(CCHH)(H)	C(NP[6]H)(CH3)(H)2	H(NP[6]C)	N(P[6]N[6]2Cl)(CCHH)(H)	C(NP[6]H)(CH3)(H)2	H(NP[6]C)	113.7560	0.000	1	113.7560	0.000	1	116.8260	18.850	2	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:1:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:H-1:H-1:	N-3:	N(P[6]N[6]2N)(CCHH)(H)	C(NP[6]H)(CCHH)(H)2	H(NP[6]C)	N(P[6]N[6]2N)(CCHH)(H)	C(NP[6]H)(CCHH)(H)2	H(NP[6]C)	119.8960	0.000	1	119.8960	0.000	1	116.8260	18.850	2	112.5362	26.187	33	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CN[5]O)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CN[5]O)(CCHH)(NCH)(H)	H(NCC)	109.8530	0.000	1	109.8530	0.000	1	109.8810	0.002	2	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CN[5a]O)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CN[5a]O)(CHHO)(NCH)(H)	H(NCC)	109.9090	0.000	1	109.9090	0.000	1	109.8810	0.002	2	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[5]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(NCC)	105.9610	0.000	1	105.9610	0.000	1	105.9610	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(NCC)	104.5620	0.000	1	104.5620	0.000	1	107.0630	5.477	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(NCC)	108.3135	1.254	2	108.3135	1.572	2	107.0630	5.477	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[5a]-3:P-4:N-3:H-1:	N-3:	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	H(NCC)	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	H(NCC)	108.2860	0.000	1	108.2860	0.000	1	108.2860	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	H(NCC)	106.5960	0.000	1	106.5960	0.000	1	108.0260	1.534	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NCH)(H)	H(NCC)	108.7410	0.000	2	108.7410	0.000	2	108.0260	1.534	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(NCH)(H)	H(NCC)	116.1780	0.000	1	116.1780	0.000	1	116.1780	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(NCC)	110.8613	2.743	3	110.8613	7.525	3	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	110.7733	4.605	9	110.7733	21.206	9	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	107.4440	2.262	3	107.4440	5.118	3	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	108.8235	2.846	14	108.8235	8.099	14	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	108.0820	0.000	1	108.0820	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	106.1117	2.784	3	106.1117	7.753	3	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	109.3110	4.179	5	109.3110	17.468	5	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	101.3920	0.000	1	101.3920	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[3]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[3]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	122.1090	0.000	1	122.1090	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	122.2980	0.000	1	122.2980	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	105.0980	0.000	1	105.0980	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	109.5345	1.972	2	109.5345	3.889	2	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	109.6230	0.000	1	109.6230	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	107.6200	0.000	1	107.6200	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(NCC)	107.5090	0.000	1	107.5090	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	113.3550	0.000	1	113.3550	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	112.8432	6.568	4	112.8432	43.138	4	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	106.1980	0.000	1	106.1980	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(NCC)	110.6990	0.000	1	110.6990	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(NCC)	109.9970	0.000	1	109.9970	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	110.7370	0.000	1	110.7370	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(NCC)	109.0650	0.000	1	109.0650	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	108.7370	0.000	1	108.7370	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(NCC)	121.1300	0.000	1	121.1300	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(NCC)	106.6210	0.000	1	106.6210	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	106.5910	1.406	6	106.5910	1.978	6	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(NCC)	108.2035	6.446	6	108.2035	41.548	6	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(NCC)	110.1693	2.088	3	110.1693	4.360	3	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(NCC)	108.1020	0.000	1	108.1020	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	109.6741	4.059	7	109.6741	16.479	7	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(NCC)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(NCC)	108.4990	0.000	1	108.4990	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(NCC)	113.1650	0.000	1	113.1650	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(NCC)	109.7010	2.133	2	109.7010	4.548	2	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(NCC)	105.1420	0.000	1	105.1420	0.000	1	109.4581	19.031	88	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(NCC)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(NCC)	106.9907	1.930	4	106.9907	3.726	4	106.9907	3.726	4	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	H(NCC)	108.2590	0.000	1	108.2590	0.000	1	109.3147	28.289	9	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	H(NCC)	106.6920	0.482	2	106.6920	0.233	2	109.3147	28.289	9	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	H(NCC)	122.5020	0.000	1	122.5020	0.000	1	109.3147	28.289	9	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:P-4:N-3:H-1:	N-3:	N(CC[6a]HP)(CCHH)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	N(CC[6a]HP)(CCHH)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(NCC)	107.9374	2.637	5	107.9374	6.955	5	109.3147	28.289	9	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:P[6]-4:N-3:H-1:	N-3:	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	H(NCC)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	H(NCC)	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	S-3:C-4:N-3:H-1:	N-3:	N(CCHS)2(H)	C(SFe2)(CH3)(NCH)(H)	H(NCC)	N(CCHS)2(H)	C(SFe2)(CH3)(NCH)(H)	H(NCC)	111.8635	1.387	2	111.8635	1.923	2	111.8635	1.923	2	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(PC[6a]2O)(H)	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	H(NCP)	N(CC[5a]CH)(PC[6a]2O)(H)	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	H(NCP)	106.9140	0.000	1	106.9140	0.000	1	106.9140	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PCOS)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PCOS)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	112.2660	0.000	1	112.2660	0.000	1	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2B)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2B)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	119.1320	0.414	2	119.1320	0.172	2	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2N)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2N)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	113.2375	2.738	4	113.2375	7.496	4	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CCHN)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CCHN)(NHP)(H)	H(NCP)	115.9835	1.156	2	115.9835	1.337	2	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	H(NCP)	116.6230	0.000	1	116.6230	0.000	1	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	H(NCP)	113.8185	1.641	2	113.8185	2.694	2	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	119.4690	0.000	1	119.4690	0.000	1	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	115.7220	0.000	1	115.7220	0.000	1	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PC[6a]OS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PC[6a]OS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NHP)(H)	H(NCP)	111.1910	0.000	1	111.1910	0.000	1	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	118.6060	1.671	8	118.6060	2.792	8	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(NCP)	112.8530	0.000	1	112.8530	0.000	1	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	118.0865	1.217	2	118.0865	1.481	2	116.3063	9.098	26	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:P-4:H-1:	C[6a]-3:P[6]-4:N-3:H-1:	N-3:	N(CC[6a]P[6]H)(PO3)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	H(NCP)	N(CC[6a]P[6]H)(PO3)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	H(NCP)	120.8810	0.000	1	120.8810	0.000	1	120.8810	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	H(NCS)	114.9830	0.000	1	114.9830	0.000	1	116.8508	2.691	4	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	H(NCS)	116.9900	1.421	2	116.9900	2.020	2	116.8508	2.691	4	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[5a]-3:C-4:N-3:H-1:	N-3:	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(NCS)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(NCS)	118.4400	0.000	1	118.4400	0.000	1	116.8508	2.691	4	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[5a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[5a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	116.6940	0.000	1	116.6940	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(NCS)	116.6748	4.400	4	116.6748	19.359	4	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(NCS)	117.0720	2.430	2	117.0720	5.903	2	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	118.6112	1.572	10	118.6112	2.473	10	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	H(NCS)	119.1345	0.022	2	119.1345	0.000	2	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	117.2357	2.085	6	117.2357	4.347	6	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	117.8757	5.984	6	117.8757	35.806	6	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	116.6880	0.000	1	116.6880	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	H(NCS)	118.6720	0.000	1	118.6720	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(NCS)	117.2065	1.097	2	117.2065	1.203	2	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	H(NCS)	119.4480	0.000	1	119.4480	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(NCS)	116.5023	5.784	3	116.5023	33.454	3	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	H(NCS)	110.2480	0.000	1	110.2480	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	H(NCS)	108.6710	0.000	2	108.6710	0.000	2	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	117.2507	1.483	4	117.2507	2.201	4	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(NCS)	115.6785	5.516	2	115.6785	30.428	2	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	H(NCS)	110.3780	0.000	1	110.3780	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(NCS)	117.3740	0.000	1	117.3740	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(NCS)	119.5350	0.000	1	119.5350	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(NCS)	117.7220	0.000	1	117.7220	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(NCS)	120.2970	0.000	1	120.2970	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	H(NCS)	119.1440	0.000	1	119.1440	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(NCS)	106.2660	0.000	1	106.2660	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(NCS)	126.9350	0.000	1	126.9350	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(SRhCO)(H)	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(NCS)	N(CC[6a]CH)(SRhCO)(H)	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(NCS)	124.8600	0.000	1	124.8600	0.000	1	117.2241	17.316	57	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[5]-4:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(NCS)	119.7390	0.000	1	119.7390	0.000	1	119.7390	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:C[6]-4:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(NCS)	110.2780	0.000	1	110.2780	0.000	1	110.2780	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:Si-4:N-3:H-1:	N-3:	N(CC[6a]SiH)(SCOO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(NCS)	N(CC[6a]SiH)(SCOO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(NCS)	118.7795	0.005	2	118.7795	0.000	2	117.8060	2.843	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C-4:S-4:H-1:	C[6a]-3:Si-4:N-3:H-1:	N-3:	N(CC[6a]SiH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(SiC3)(NHS)(H)	H(NCS)	N(CC[6a]SiH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(SiC3)(NHS)(H)	H(NCS)	115.8590	0.000	1	115.8590	0.000	1	117.8060	2.843	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C[3x6]-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[3x6]C[6,6]3)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	H(NC[3x6]C)	N(C[3x6]C[6,6]3)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	H(NC[3x6]C)	106.7907	2.234	3	106.7907	4.992	3	106.7907	4.992	3	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C[4]-4:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[4]C[4]2C)(CCCH)(H)	C(NC[4]H)(CCCH)(COO)(H)	H(NC[4]C)	N(C[4]C[4]2C)(CCCH)(H)	C(NC[4]H)(CCCH)(COO)(H)	H(NC[4]C)	105.0288	2.857	4	105.0288	8.160	4	105.0288	8.160	4	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	H(NC[6]C)	122.0770	0.000	1	122.0770	0.000	1	122.0770	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:C-3:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CHHN)(COO)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CHHN)(COO)(H)	H(NC[6]C)	107.2230	0.000	1	107.2230	0.000	1	107.2230	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	P-4:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	N-3:	N(PC[6a]2Se)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	N(PC[6a]2Se)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(NCP)	119.4220	0.195	2	119.4220	0.038	2	119.4220	0.038	2	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	S-4:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	H(NCS)	118.0580	0.000	1	118.0580	0.000	1	119.1030	2.184	2	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	S-4:C-4:H-1:	C-3:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCHH)(NHS)(H)	H(NCS)	120.1480	0.000	1	120.1480	0.000	1	119.1030	2.184	2	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:1:	3:	S-4:C-4:H-1:	C[6]-3:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NHS)(H)	H(NCS)	118.1020	0.000	1	118.1020	0.000	1	118.1020	0.000	1	112.6706	31.701	223	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:3:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:	N(CC[6a]CC)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	H(NCC)	N(CC[6a]CC)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	H(NCC)	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	113.6965	24.830	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:3:3:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:C-3:N-3:	N-3:	N(CC[6a]CC)(PO3)(H)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	H(NCP)	N(CC[6a]CC)(PO3)(H)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	H(NCP)	117.2200	0.000	1	117.2200	0.000	1	117.2200	0.000	1	113.6965	24.830	2	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]C[5]2H)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]C[5]2H)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	107.5100	0.000	1	107.5100	0.000	1	114.3760	94.284	2	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	C[5]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[5]C[5]2Ru)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	N(C[5]C[5]2Ru)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(NC[5]C)	121.2420	0.000	1	121.2420	0.000	1	114.3760	94.284	2	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CCHH)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CCHH)(CH3)(H)	H(NC[6]C)	109.3390	3.400	4	109.3390	11.558	4	109.2209	5.823	7	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	C[6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CCHH)2(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CCHH)2(H)	H(NC[6]C)	109.0633	0.259	3	109.0633	0.067	3	109.2209	5.823	7	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	P[6,6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[6,6]C[6,6]2Cr)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(NP[6,6]C)	N(P[6,6]C[6,6]2Cr)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(NP[6,6]C)	111.1585	0.288	2	111.1585	0.083	2	112.7880	8.007	3	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	P[6,6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[6,6]C[6,6]2Pt)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(NP[6,6]C)	N(P[6,6]C[6,6]2Pt)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(NP[6,6]C)	116.0470	0.000	1	116.0470	0.000	1	112.7880	8.007	3	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:1:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[6]N[6]2N)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(NP[6]C)	N(P[6]N[6]2N)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(NP[6]C)	113.9360	2.300	8	113.9360	5.290	8	113.9360	5.290	8	112.1575	14.683	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:P-4:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	H(NCP)	N(CC[6a]CC)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CF3)(CH3)(NHP)	H(NCP)	114.1730	0.000	1	114.1730	0.000	1	114.1730	0.000	1	114.4428	10.734	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:C-4:N-3:	N-3:	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)2(NHS)	H(NCS)	N(CC[6a]CC)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)2(NHS)	H(NCS)	116.5190	0.000	1	116.5190	0.000	1	116.5190	0.000	1	114.4428	10.734	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:C-4:P-4:N-3:	N-3:	N(CC[6a]CP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	H(NCS)	N(CC[6a]CP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(PO3)(NHS)	H(NCS)	109.9210	0.000	1	109.9210	0.000	1	109.9210	0.000	1	114.4428	10.734	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:3:	3:	C-4:S-4:H-1:	C[6a]-3:P-4:C-4:N-3:	N-3:	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	H(NCS)	N(CC[6a]CP)(SCOO)(H)	C(C[6a]C[6a]2)(PHOO)(CH3)(NHS)	H(NCS)	117.1580	0.000	1	117.1580	0.000	1	117.1580	0.000	1	114.4428	10.734	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	B[5a]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(B[5a]N[5a,6a]2C[5])(CC3)(H)	C(NB[5a]H)(CH3)3	H(NB[5a]C)	N(B[5a]N[5a,6a]2C[5])(CC3)(H)	C(NB[5a]H)(CH3)3	H(NB[5a]C)	106.8660	0.000	1	106.8660	0.000	1	106.8660	0.000	1	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	108.2347	0.981	3	108.2347	0.962	3	109.3595	5.702	4	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	C[5]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	N(C[5]C[5,6a]N[5]H)(CC3)(H)	C(NC[5]H)(CH3)3	H(NC[5]C)	112.7340	0.000	1	112.7340	0.000	1	109.3595	5.702	4	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2C)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	113.0170	0.000	1	113.0170	0.000	1	112.1046	5.082	7	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2N)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	112.7920	0.000	1	112.7920	0.000	1	112.1046	5.082	7	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2S)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	114.2290	0.000	1	114.2290	0.000	1	112.1046	5.082	7	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	N(P[4]N[4]2Se)(CC3)(H)	C(NP[4]H)(CH3)3	H(NP[4]C)	111.1735	2.659	4	111.1735	7.069	4	112.1046	5.082	7	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	P[6]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(P[6]N[6]2N)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	N(P[6]N[6]2N)(CC3)(H)	C(NP[6]H)(CH3)3	H(NP[6]C)	113.3681	4.301	16	113.3681	18.496	16	113.3681	18.496	16	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Si-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(SiCCN)(CC3)(H)	C(NSiH)(CH3)3	H(NSiC)	N(SiCCN)(CC3)(H)	C(NSiH)(CH3)3	H(NSiC)	114.6410	0.000	1	114.6410	0.000	1	114.0750	0.641	2	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Si-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	H(NSiC)	N(SiC[5]CC)(CC3)(H)	C(NSiH)(CH3)3	H(NSiC)	113.5090	0.000	1	113.5090	0.000	1	114.0750	0.641	2	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	3:4:4:4:	3:	Si[4]-4:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(Si[4]N[4]2C)(CC3)(H)	C(NSi[4]H)(CH3)3	H(NSi[4]C)	N(Si[4]N[4]2C)(CC3)(H)	C(NSi[4]H)(CH3)3	H(NSi[4]C)	111.5220	0.000	2	111.5220	0.000	2	111.5220	0.000	2	112.3162	13.414	32	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	106.5805	2.296	2	106.5805	5.272	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(NCC)	108.5713	1.686	14	108.5713	2.842	14	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	108.0175	3.037	4	108.0175	9.222	4	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	H(NCC)	105.2850	0.000	1	105.2850	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	104.6810	0.000	1	104.6810	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	99.5404	0.000	1	99.5404	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CF3)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CF3)(NCH)(H)2	H(NCC)	107.5560	0.000	1	107.5560	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CH3)(NCH)(H)2	H(NCC)	109.8660	0.458	2	109.8660	0.210	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCCH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	108.7585	3.243	19	108.7585	10.520	19	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CCCO)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CCCO)(NCH)(H)2	H(NCC)	108.0784	2.236	5	108.0784	5.000	5	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CCHH)(NCH)(H)2	H(NCC)	107.9165	0.476	2	107.9165	0.226	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CCHO)(NCH)(H)2	H(NCC)	107.5901	1.844	12	107.5901	3.400	12	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CHHN)(NCH)(H)2	H(NCC)	108.2615	1.581	17	108.2615	2.498	17	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	109.4068	2.735	11	109.4068	7.479	11	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CC3)(H)	C(CO[4]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CC3)(H)	C(CO[4]HH)(NCH)(H)2	H(NCC)	120.6740	0.000	1	120.6740	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CH3)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)(CH3)(H)	C(CCHH)(NCH)(H)2	H(NCC)	108.2610	2.332	4	108.2610	5.438	4	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CH3)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)(CH3)(H)	C(CCHO)(NCH)(H)2	H(NCC)	108.0707	1.896	3	108.0707	3.594	3	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CH3)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	N(CCHH)(CH3)(H)	C(CC[6]HH)(NCH)(H)2	H(NCC)	113.0850	0.000	1	113.0850	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(CH3)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CCHH)(CH3)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	105.4820	0.659	2	105.4820	0.434	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CC3)(NCH)(H)2	H(NCC)	109.8219	0.858	7	109.8219	0.735	7	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCCH)(NCH)(H)2	H(NCC)	107.9590	0.000	1	107.9590	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCCN)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCCN)(NCH)(H)2	H(NCC)	109.1557	1.013	8	109.1557	1.026	8	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	H(NCC)	109.7050	5.037	65	109.7050	25.375	65	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	H(NCC)	107.0405	0.292	2	107.0405	0.085	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	108.6355	0.380	2	108.6355	0.144	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CC[6a]2H)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CC[6a]2H)(NCH)(H)2	H(NCC)	107.6530	0.000	1	107.6530	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	107.6270	0.000	1	107.6270	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CFNN)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CFNN)(NCH)(H)2	H(NCC)	110.5015	0.378	2	110.5015	0.143	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CH3)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CH3)(NCH)(H)2	H(NCC)	107.1351	3.026	28	107.1351	9.156	28	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	H(NCC)	108.8251	4.093	199	108.8251	16.749	199	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	H(NCC)	107.0700	4.464	29	107.0700	19.924	29	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CHHP)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CHHP)(NCH)(H)2	H(NCC)	109.1235	0.394	2	109.1235	0.155	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CN3)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CN3)(NCH)(H)2	H(NCC)	107.6130	2.393	2	107.6130	5.726	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	H(NCC)	108.8210	1.550	10	108.8210	2.403	10	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CN[5a]HH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CN[5a]HH)(NCH)(H)2	H(NCC)	107.7390	0.618	2	107.7390	0.382	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)2(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	N(CCHH)2(H)	C(CN[6]HH)(NCH)(H)2	H(NCC)	112.2630	0.000	1	112.2630	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[4]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	108.9400	0.000	1	108.9400	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	109.1660	0.000	1	109.1660	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]CH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CC[5]CH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	112.6610	0.000	1	112.6610	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(CC3)(NCH)(H)2	H(NCC)	109.8407	1.424	3	109.8407	2.027	3	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	106.4405	0.614	2	106.4405	0.378	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	108.0470	0.000	1	108.0470	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	109.2543	2.203	6	109.2543	4.852	6	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	107.0050	0.000	1	107.0050	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[5a]HH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[5a]HH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	108.2270	0.000	1	108.2270	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(NCC)	108.4070	0.000	1	108.4070	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	117.0550	0.000	1	117.0550	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]2H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]2H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	108.7320	0.000	1	108.7320	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]3)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]3)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	105.1895	0.196	2	105.1895	0.038	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CC3)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CC3)(NCH)(H)2	H(NCC)	110.0920	0.191	2	110.0920	0.036	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	111.1665	0.609	2	111.1665	0.371	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	108.5143	1.073	4	108.5143	1.151	4	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	110.0770	0.000	1	110.0770	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	105.4345	2.521	2	105.4345	6.355	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	111.2590	7.232	2	111.2590	52.306	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(NCC)	110.3710	0.000	1	110.3710	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	106.9257	7.346	9	106.9257	53.964	9	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(NCC)	103.0770	0.000	1	103.0770	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(NCC)	123.2060	0.000	1	123.2060	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(NCC)	106.0040	0.000	1	106.0040	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CC[6a]2O)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CC[6a]2O)(NCH)(H)2	H(NCC)	109.4240	0.000	1	109.4240	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(NCC)	106.8540	0.652	2	106.8540	0.425	2	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(NCC)	107.7922	5.021	45	107.7922	25.208	45	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(NCC)	107.8037	1.680	3	107.8037	2.822	3	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(NCC)	108.7840	2.957	4	108.7840	8.743	4	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CCHH)(H)	C(CN[5]CH)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CCHH)(H)	C(CN[5]CH)(NCH)(H)2	H(NCC)	107.3650	0.000	1	107.3650	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HP)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CC[6a]HP)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	107.0742	1.687	5	107.0742	2.847	5	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CErNO)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CErNO)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	133.3990	0.000	1	133.3990	0.000	1	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CRuCC)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	N(CRuCC)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(NCC)	116.9570	0.872	3	116.9570	0.760	3	108.6530	17.075	578	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NCH)(H)2	H(NCC)	122.1640	0.000	1	122.1640	0.000	1	122.1640	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[4]-4:N-3:H-1:H-1:	N-3:	N(CC[4]HH)(CCHH)(H)	C(C[4]C[4]N[4]H)(NCH)(H)2	H(NCC)	N(CC[4]HH)(CCHH)(H)	C(C[4]C[4]N[4]H)(NCH)(H)2	H(NCC)	106.4710	0.000	1	106.4710	0.000	1	106.4710	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	N-3:	N(CC[5,6]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	H(NCC)	N(CC[5,6]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	H(NCC)	104.2470	0.000	1	104.2470	0.000	1	104.2470	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	107.8007	3.633	3	107.8007	13.196	3	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	112.5510	4.025	2	112.5510	16.199	2	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[4]C[5]N[5])(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[4]C[5]N[5])(NCH)(H)2	H(NCC)	100.8370	0.000	1	100.8370	0.000	1	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	107.2894	1.636	7	107.2894	2.677	7	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	108.1540	0.000	1	108.1540	0.000	1	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Mn)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Mn)(NCH)(H)2	H(NCC)	109.1890	0.000	1	109.1890	0.000	1	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(NCC)	104.5990	1.333	4	104.5990	1.776	4	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CSiHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CSiHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	106.7680	0.000	1	106.7680	0.000	1	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[6a]CH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(NCC)	107.2695	2.634	2	107.2695	6.938	2	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[5]HH)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[5]HH)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(NCC)	110.2350	1.259	2	110.2350	1.584	2	107.4118	9.603	24	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(NCC)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(NCC)	111.3820	0.000	1	111.3820	0.000	1	111.3820	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	P-4:N-3:H-1:H-1:	N-3:	N(CHHP)2(H)	C(PC[6]NiC)(NCH)(H)2	H(NCC)	N(CHHP)2(H)	C(PC[6]NiC)(NCH)(H)2	H(NCC)	109.8045	7.099	2	109.8045	50.391	2	109.8045	50.391	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	Si-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(CSiHH)(H)	C(SiC3)(NCH)(H)2	H(NCC)	N(CC[5]HH)(CSiHH)(H)	C(SiC3)(NCH)(H)2	H(NCC)	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:C[6]-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	N-3:	N(CC[5,5,6]HH)(C[6]C[6]2H)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	H(NC[6]C)	N(CC[5,5,6]HH)(C[6]C[6]2H)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	H(NC[6]C)	103.3420	0.000	1	103.3420	0.000	1	103.3420	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(PO3)(H)	C(CCHH)(NHP)(H)2	H(NCP)	N(CCHH)(PO3)(H)	C(CCHH)(NHP)(H)2	H(NCP)	114.5520	0.000	1	114.5520	0.000	1	115.5630	2.044	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(POOS)(H)	C(CHHO)(NHP)(H)2	H(NCP)	N(CCHH)(POOS)(H)	C(CHHO)(NHP)(H)2	H(NCP)	116.5740	0.000	1	116.5740	0.000	1	115.5630	2.044	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(PO3)(H)	C(C[6]C[6,6]C[6]C)(NHP)(H)2	H(NCP)	N(CC[6]HH)(PO3)(H)	C(C[6]C[6,6]C[6]C)(NHP)(H)2	H(NCP)	117.6605	1.191	2	117.6605	1.420	2	117.6605	1.420	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	H(NCS)	117.6980	0.000	1	117.6980	0.000	1	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CC[6a]2H)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CC[6a]2H)(NHS)(H)2	H(NCS)	109.5540	10.407	2	109.5540	108.310	2	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CC[6a]CH)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CC[6a]CH)(NHS)(H)2	H(NCS)	115.8220	0.000	1	115.8220	0.000	1	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CC[6a]C[6]H)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CC[6a]C[6]H)(NHS)(H)2	H(NCS)	115.3720	0.000	1	115.3720	0.000	1	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CC[6a]HH)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CC[6a]HH)(NHS)(H)2	H(NCS)	118.0210	0.000	1	118.0210	0.000	1	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SCOO)(H)	C(CHHN)(NHS)(H)2	H(NCS)	N(CCHH)(SCOO)(H)	C(CHHN)(NHS)(H)2	H(NCS)	113.3558	2.408	5	113.3558	5.797	5	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SNOO)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(CCHH)(SNOO)(H)	C(CCHH)(NHS)(H)2	H(NCS)	120.8280	0.000	1	120.8280	0.000	1	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	H(NCS)	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	H(NCS)	121.5900	0.000	1	121.5900	0.000	1	115.0168	24.912	13	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[3,5,5]-4:N-3:H-1:H-1:	N-3:	N(CC[3,5,5]HH)(SC[6a]OO)(H)	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	H(NCS)	N(CC[3,5,5]HH)(SC[6a]OO)(H)	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	H(NCS)	121.2450	0.000	1	121.2450	0.000	1	121.2450	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	N-3:	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(NCS)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(NCS)	113.8080	9.310	2	113.8080	86.672	2	113.4613	43.696	3	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[5,5,6]-4:N-3:H-1:H-1:	N-3:	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(NHS)(H)2	H(NCS)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(NHS)(H)2	H(NCS)	112.7680	0.000	1	112.7680	0.000	1	113.4613	43.696	3	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[5,6]-4:N-3:H-1:H-1:	N-3:	N(CC[5,6]HH)(SC[6a]OO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	H(NCS)	N(CC[5,6]HH)(SC[6a]OO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	H(NCS)	109.6030	0.000	1	109.6030	0.000	1	109.6030	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	H(NCS)	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	H(NCS)	118.0560	1.771	3	118.0560	3.137	3	118.2948	1.709	5	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5a]C[5])(NHS)(H)2	H(NCS)	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5a]C[5])(NHS)(H)2	H(NCS)	118.6530	0.365	2	118.6530	0.133	2	118.2948	1.709	5	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	H(NCS)	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	H(NCS)	117.9870	0.000	1	117.9870	0.000	1	120.4730	12.360	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C-4:S-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6]2C)(NHS)(H)2	H(NCS)	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6]2C)(NHS)(H)2	H(NCS)	122.9590	0.000	1	122.9590	0.000	1	120.4730	12.360	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[5]C[6a]C[5]2)(CCHH)(H)	C(CC[5a]HH)(NC[5]H)(H)2	H(NC[5]C)	N(C[5]C[6a]C[5]2)(CCHH)(H)	C(CC[5a]HH)(NC[5]H)(H)2	H(NC[5]C)	109.4925	2.181	2	109.4925	4.759	2	109.4925	4.759	2	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]HH)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]HH)(NC[6]H)(H)2	H(NC[6]C)	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	C(C[3]C[3]2H)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	C(C[3]C[3]2H)(NC[6]H)(H)2	H(NC[6]C)	108.9565	2.185	4	108.9565	4.775	4	108.9565	4.775	4	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6,6a]C[6]H)(CC[5]HH)(H)	C(C[5]C[5]2H)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6,6a]C[6]H)(CC[5]HH)(H)	C(C[5]C[5]2H)(NC[6]H)(H)2	H(NC[6]C)	113.4090	0.000	1	113.4090	0.000	1	109.8470	6.269	4	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]2H)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]2H)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6]H)(H)2	H(NC[6]C)	108.1195	0.373	2	108.1195	0.139	2	109.8470	6.269	4	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	C[6]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(C[6]C[6]N[6]H)(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(NC[6]C)	N(C[6]C[6]N[6]H)(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(NC[6]C)	109.7400	0.000	1	109.7400	0.000	1	109.8470	6.269	4	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2B)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PC[6a]2B)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	115.6430	0.000	1	115.6430	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	N(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(NCP)	115.7950	0.000	1	115.7950	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2Pd)(CCHH)(H)	C(CHHO)(NHP)(H)2	H(NCP)	N(PC[6a]2Pd)(CCHH)(H)	C(CHHO)(NHP)(H)2	H(NCP)	108.0430	4.709	2	108.0430	22.178	2	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2Pd)(CCHH)(H)	C(CHOO)(NHP)(H)2	H(NCP)	N(PC[6a]2Pd)(CCHH)(H)	C(CHOO)(NHP)(H)2	H(NCP)	113.9860	0.000	2	113.9860	0.000	2	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]2Pt)(CCHH)(H)	C(CHHO)(NHP)(H)2	H(NCP)	N(PC[6a]2Pt)(CCHH)(H)	C(CHHO)(NHP)(H)2	H(NCP)	116.3385	9.875	2	116.3385	97.511	2	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PC[6a]CrN)(CCHH)(H)	C(CH3)(NHP)(H)2	H(NCP)	N(PC[6a]CrN)(CCHH)(H)	C(CH3)(NHP)(H)2	H(NCP)	115.5100	0.000	1	115.5100	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PN[6]NN)(CCHH)(H)	C(CH3)(NHP)(H)2	H(NCP)	N(PN[6]NN)(CCHH)(H)	C(CH3)(NHP)(H)2	H(NCP)	120.6040	0.000	1	120.6040	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	118.5554	2.303	7	118.5554	5.303	7	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(NCP)	119.5735	1.299	2	119.5735	1.687	2	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CNiCH)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CNiCH)(NHP)(H)2	H(NCP)	122.2130	0.000	1	122.2130	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PNiCC)(CCHH)(H)	C(CNiHH)(NHP)(H)2	H(NCP)	N(PNiCC)(CCHH)(H)	C(CNiHH)(NHP)(H)2	H(NCP)	122.2690	0.000	1	122.2690	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPdCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PPdCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	119.3553	1.213	3	119.3553	1.470	3	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPdCC)(CCHH)(H)	C(CPdCH)(NHP)(H)2	H(NCP)	N(PPdCC)(CCHH)(H)	C(CPdCH)(NHP)(H)2	H(NCP)	120.4820	0.000	1	120.4820	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PPtCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PPtCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	118.9450	0.000	1	118.9450	0.000	1	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PRuCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	N(PRuCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(NCP)	118.0414	1.585	9	118.0414	2.511	9	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(PRuCC)(CCHH)(H)	C(CRuCH)(NHP)(H)2	H(NCP)	N(PRuCC)(CCHH)(H)	C(CRuCH)(NHP)(H)2	H(NCP)	115.4240	3.492	2	115.4240	12.192	2	117.5275	14.126	37	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	120.1160	2.008	6	120.1160	4.031	6	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC3)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC3)(NHS)(H)2	H(NCS)	121.0760	0.000	1	121.0760	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	H(NCS)	119.0527	1.763	7	119.0527	3.108	7	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCCO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCCO)(NHS)(H)2	H(NCS)	119.7450	0.000	1	119.7450	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCFH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCFH)(NHS)(H)2	H(NCS)	119.6660	0.000	1	119.6660	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(NCS)	114.4908	2.999	18	114.4908	8.995	18	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CCHO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CCHO)(NHS)(H)2	H(NCS)	115.7475	3.656	2	115.7475	13.370	2	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[3]CC)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[3]CC)(NHS)(H)2	H(NCS)	115.8280	5.875	2	115.8280	34.511	2	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[5,6]HH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[5,6]HH)(NHS)(H)2	H(NCS)	111.8760	0.000	1	111.8760	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]C[6a]C)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]C[6a]C)(NHS)(H)2	H(NCS)	121.9480	0.153	2	121.9480	0.023	2	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	H(NCS)	118.1335	2.942	2	118.1335	8.657	2	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	H(NCS)	121.7220	0.000	1	121.7220	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]FH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]FH)(NHS)(H)2	H(NCS)	116.1260	0.000	1	116.1260	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	H(NCS)	118.3552	2.710	4	118.3552	7.346	4	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HN)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HN)(NHS)(H)2	H(NCS)	120.5190	0.000	1	120.5190	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HO)(NHS)(H)2	H(NCS)	115.0525	6.022	2	115.0525	36.270	2	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]N[5]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]N[5]H)(NHS)(H)2	H(NCS)	114.7070	0.000	1	114.7070	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]SiH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]SiH)(NHS)(H)2	H(NCS)	117.6280	0.000	1	117.6280	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CFHH)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CFHH)(NHS)(H)2	H(NCS)	113.7870	0.000	1	113.7870	0.000	1	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	H(NCS)	115.4678	4.774	15	115.4678	22.792	15	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CCHH)(H)	C(CHHO)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CCHH)(H)	C(CHHO)(NHS)(H)2	H(NCS)	115.2303	8.300	3	115.2303	68.883	3	116.6616	16.418	73	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3,5]C[3]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3,5]C[3]H)(NHS)(H)2	H(NCS)	120.6940	0.000	1	120.6940	0.000	1	119.1904	3.001	5	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NHS)(H)2	H(NCS)	117.3140	0.416	2	117.3140	0.173	2	119.1904	3.001	5	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[3]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]S[3]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]S[3]H)(NHS)(H)2	H(NCS)	120.3150	0.000	2	120.3150	0.000	2	119.1904	3.001	5	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NHS)(H)2	H(NCS)	117.1430	4.093	3	117.1430	16.753	3	115.1581	8.259	9	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(NHS)(H)2	H(NCS)	114.3287	2.407	3	114.3287	5.792	3	115.1581	8.259	9	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	H(NCS)	113.2865	0.122	2	113.2865	0.015	2	115.1581	8.259	9	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	H(NCS)	115.4350	0.000	1	115.4350	0.000	1	115.1581	8.259	9	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(NHS)(H)2	H(NCS)	110.4500	0.000	1	110.4500	0.000	1	114.9401	17.279	15	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	H(NCS)	113.8480	0.000	1	113.8480	0.000	1	114.9401	17.279	15	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NHS)(H)2	H(NCS)	109.7480	0.000	1	109.7480	0.000	1	114.9401	17.279	15	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	H(NCS)	116.1005	7.567	2	116.1005	57.256	2	114.9401	17.279	15	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	H(NCS)	116.2094	3.746	5	116.2094	14.030	5	114.9401	17.279	15	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:1:1:	3:	S-4:C-4:H-1:	C[6]-4:N-3:H-1:H-1:	N-3:	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	H(NCS)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	H(NCS)	115.3616	4.141	5	115.3616	17.147	5	114.9401	17.279	15	110.3228	27.371	789	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:2:1:	3:	S-4:C-4:H-1:	Si-4:N-3:C-2:H-1:	N-3:	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	H(NCS)	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	H(NCS)	120.6020	0.098	3	120.6020	0.010	3	120.6020	0.010	3	120.6020	0.010	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	110.4020	0.000	1	110.4020	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHH)(CHH)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHH)(CHH)(NCH)(H)	H(NCC)	110.9190	0.000	1	110.9190	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(NCC)	106.3420	0.000	1	106.3420	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(CH3)(H)	C(CC[5a]CC)(CNO)(NCH)(H)	H(NCC)	N(CCCH)(CH3)(H)	C(CC[5a]CC)(CNO)(NCH)(H)	H(NCC)	105.7090	0.000	1	105.7090	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	108.3360	0.000	1	108.3360	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	108.9130	0.000	1	108.9130	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	108.3320	1.097	4	108.3320	1.204	4	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5]HH)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[5]HH)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	102.9819	8.839	2	102.9819	78.129	2	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	113.9390	0.000	1	113.9390	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	107.1460	0.000	1	107.1460	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(NCC)	106.0490	0.000	1	106.0490	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(NCC)	104.6690	1.202	2	104.6690	1.445	2	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(NCC)	106.1300	1.736	5	106.1300	3.012	5	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]3)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	N(CC[6a]3)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(NCC)	106.3543	1.643	3	106.3543	2.699	3	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(NCC)	102.9600	8.341	2	102.9600	69.572	2	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(NCC)	108.5869	3.248	14	108.5869	10.547	14	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(NCC)	108.3866	0.983	5	108.3866	0.967	5	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCH)(NCH)(H)	H(NCC)	108.7370	0.000	1	108.7370	0.000	1	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(NCC)	104.4595	1.800	2	104.4595	3.239	2	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(NCC)	109.8695	3.342	2	109.8695	11.172	2	107.4816	11.250	51	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C[3]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[3]H)(CCCH)(H)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	N(CC[6a]C[3]H)(CCCH)(H)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	H(NCC)	109.1950	0.000	1	109.1950	0.000	1	109.1950	0.000	1	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:	N(CC[6a]2H)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	H(NCC)	N(CC[6a]2H)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	H(NCC)	108.8080	0.000	1	108.8080	0.000	1	108.3650	0.392	2	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-3:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2H)(CCC)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2H)(CCC)(NCH)(H)	H(NCC)	107.9220	0.000	1	107.9220	0.000	1	108.3650	0.392	2	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:P-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	H(NCP)	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	H(NCP)	107.5065	10.876	2	107.5065	118.288	2	107.5065	118.288	2	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:P-4:H-1:	C-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]CH)(PN3)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(NCP)	N(CC[6a]CH)(PN3)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(NCP)	117.1415	2.793	4	117.1415	7.799	4	117.1415	7.799	4	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	105.5430	1.311	3	105.5430	1.719	3	114.3325	48.881	11	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CCHH)(COO)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CCHH)(COO)(NHS)(H)	H(NCS)	125.8960	0.000	1	125.8960	0.000	1	114.3325	48.881	11	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	H(NCS)	112.4865	0.879	2	112.4865	0.773	2	114.3325	48.881	11	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	H(NCS)	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	H(NCS)	116.7900	3.999	3	116.7900	15.988	3	114.3325	48.881	11	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(CCCH)(SNOO)(H)	C(CH3)(CNO)(NHS)(H)	H(NCS)	N(CCCH)(SNOO)(H)	C(CH3)(CNO)(NHS)(H)	H(NCS)	119.8950	0.570	2	119.8950	0.325	2	114.3325	48.881	11	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[3]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	118.4730	0.000	1	118.4730	0.000	1	118.4730	0.000	1	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	112.7360	0.000	1	112.7360	0.000	1	118.1060	13.267	4	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	118.9510	0.000	1	118.9510	0.000	1	118.1060	13.267	4	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[5]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	120.3685	0.117	2	120.3685	0.014	2	118.1060	13.267	4	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6,6]C[6a]H)(SNOO)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	H(NCS)	N(CC[6,6]C[6a]H)(SNOO)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	H(NCS)	124.5450	0.000	1	124.5450	0.000	1	124.5450	0.000	1	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	C-4:S-4:H-1:	C[6]-4:C[6a]-3:N-3:H-1:	N-3:	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	H(NCS)	118.4617	2.199	3	118.4617	4.837	3	118.4617	4.837	3	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	P-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	H(NCP)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	H(NCP)	117.3470	2.374	2	117.3470	5.638	2	117.3470	5.638	2	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CBr3)(CCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CBr3)(CCH)(NHS)(H)	H(NCS)	116.4420	0.000	1	116.4420	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CBrCH)(CCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CBrCH)(CCH)(NHS)(H)	H(NCS)	110.8060	0.000	1	110.8060	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	H(NCS)	118.3655	0.135	2	118.3655	0.018	2	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	H(NCS)	118.6792	3.789	6	118.6792	14.354	6	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(COO)(NHS)(H)	H(NCS)	115.8390	1.749	4	115.8390	3.059	4	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	H(NCS)	113.0995	4.557	2	113.0995	20.769	2	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CNO)(NHS)(H)	H(NCS)	119.8940	0.000	1	119.8940	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	H(NCS)	116.3175	4.622	13	116.3175	21.359	13	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	H(NCS)	118.0343	3.803	3	118.0343	14.463	3	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[5]HH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[5]HH)(COO)(NHS)(H)	H(NCS)	118.8470	0.000	1	118.8470	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]CH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]CH)(COO)(NHS)(H)	H(NCS)	115.9920	0.000	1	115.9920	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(COO)(NHS)(H)	H(NCS)	119.6110	0.000	1	119.6110	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	H(NCS)	117.9140	0.000	1	117.9140	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	H(NCS)	117.9207	2.094	6	117.9207	4.383	6	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(NCS)	120.5440	0.000	1	120.5440	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CCH)(NHS)(H)	H(NCS)	117.5560	0.000	1	117.5560	0.000	1	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	H(NCS)	118.2560	3.743	4	118.2560	14.013	4	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:1:	3:	S-4:C-4:H-1:	C-4:C-3:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	H(NCS)	110.8890	4.673	6	110.8890	21.832	6	116.5105	17.039	55	112.8637	36.748	137	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:2:	3:	C-4:S-4:H-1:	C-4:C-3:N-3:C-2:	N-3:	N(CC3)(SO3)(H)	C(CCHO)(CCO)(NHS)(CC)	H(NCS)	N(CC3)(SO3)(H)	C(CCHO)(CCO)(NHS)(CC)	H(NCS)	113.2000	0.000	1	113.2000	0.000	1	113.2000	0.000	1	113.2000	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:3:3:	3:	C-4:P-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	N-3:	N(CC[6a]2C[5])(PN3)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	H(NCP)	N(CC[6a]2C[5])(PN3)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	H(NCP)	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:3:4:1:	3:	C[6]-4:C-4:H-1:	C-4:N-3:C-4:H-1:	N-3:	N(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]CH)(NC[6]H)(CH3)(H)	H(NC[6]C)	N(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]CH)(NC[6]H)(CH3)(H)	H(NC[6]C)	116.6950	0.000	1	116.6950	0.000	1	116.6950	0.000	1	116.6950	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CAlNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CAlNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	112.1510	0.000	1	112.1510	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCCH)(CHHN)(NCH)(H)	H(NCC)	109.1305	0.231	2	109.1305	0.053	2	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	125.9490	0.000	1	125.9490	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	107.9669	2.470	11	107.9669	6.102	11	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	107.6277	1.661	7	107.6277	2.760	7	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CCHO)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CCHO)(CHHO)(NCH)(H)	H(NCC)	107.4550	0.000	1	107.4550	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CH3)2(NCH)(H)	H(NCC)	108.4627	1.876	7	108.4627	3.518	7	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	108.7206	3.301	10	108.7206	10.896	10	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CHHN)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CHHN)(CHHO)(NCH)(H)	H(NCC)	108.2670	1.263	2	108.2670	1.595	2	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CCHH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CCHH)(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	106.7820	0.000	1	106.7820	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(CH3)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)(CH3)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(NCC)	109.3393	1.744	3	109.3393	3.043	3	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CCHH)(CH3)(NCH)(H)	H(NCC)	108.0627	1.296	4	108.0627	1.680	4	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(NCC)	110.5000	0.000	1	110.5000	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CH3)2(NCH)(H)	H(NCC)	108.3083	2.377	4	108.3083	5.652	4	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CHHN)(CH3)(NCH)(H)	H(NCC)	108.1542	1.866	4	108.1542	3.480	4	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)2(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	N(CCCH)2(H)	C(CHHO)(CH3)(NCH)(H)	H(NCC)	108.1840	0.000	1	108.1840	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[5]CH)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	107.9045	6.328	2	107.9045	40.042	2	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[5a]C[6a]H)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[5a]C[6a]H)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	109.0930	0.000	1	109.0930	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6a]CH)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	110.2050	2.309	3	110.2050	5.331	3	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]C[3]H)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CC[6a]C[3]H)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	107.9400	0.000	1	107.9400	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCHO)(NCH)(H)	H(NCC)	105.7860	0.000	1	105.7860	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(NCC)	111.2270	0.000	1	111.2270	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CCHS)(CF3)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CCHS)(CF3)(NCH)(H)	H(NCC)	111.7750	0.000	1	111.7750	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	H(NCC)	113.4880	0.000	1	113.4880	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CCCH)(H)	C(CHHN)2(NCH)(H)	H(NCC)	N(CC[6a]HH)(CCCH)(H)	C(CHHN)2(NCH)(H)	H(NCC)	106.4295	2.568	2	106.4295	6.592	2	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CFeNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CFeNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	118.5300	0.000	1	118.5300	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CPdNS)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CPdNS)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	117.6340	0.648	2	117.6340	0.420	2	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CRuNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CRuNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	111.3774	1.332	5	111.3774	1.773	5	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CYbNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	N(CYbNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(NCC)	119.0370	0.000	1	119.0370	0.000	1	109.3625	13.197	82	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[3x6]-4:C-4:N-3:H-1:	N-3:	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(NCC)	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(NCC)	124.0170	0.000	1	124.0170	0.000	1	124.0170	0.000	1	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(NCC)	110.2580	4.226	2	110.2580	17.856	2	110.9676	7.587	7	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(NCC)	108.2580	0.000	1	108.2580	0.000	1	110.9676	7.587	7	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	H(NCC)	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	H(NCC)	112.0180	0.000	1	112.0180	0.000	1	110.9676	7.587	7	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[5]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(NCC)	N(CC[5]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(NCC)	110.8460	0.000	1	110.8460	0.000	1	110.9676	7.587	7	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	H(NCC)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	H(NCC)	110.0100	0.000	1	110.0100	0.000	1	110.9676	7.587	7	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(NCC)	115.1250	0.000	1	115.1250	0.000	1	110.9676	7.587	7	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PCNO)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(CCCH)(PCNO)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.3465	3.263	12	114.3465	10.649	12	114.6758	10.257	20	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PNNO)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(CCCH)(PNNO)(H)	C(CH3)2(NHP)(H)	H(NCP)	116.0523	2.383	4	116.0523	5.679	4	114.6758	10.257	20	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PNOO)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(CCCH)(PNOO)(H)	C(CH3)2(NHP)(H)	H(NCP)	115.8890	0.000	1	115.8890	0.000	1	114.6758	10.257	20	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PO3)(H)	C(CCHH)(CH3)(NHP)(H)	H(NCP)	N(CCCH)(PO3)(H)	C(CCHH)(CH3)(NHP)(H)	H(NCP)	108.1100	0.000	1	108.1100	0.000	1	114.6758	10.257	20	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PO3)(H)	C(CCHH)2(NHP)(H)	H(NCP)	N(CCCH)(PO3)(H)	C(CCHH)2(NHP)(H)	H(NCP)	116.4420	0.000	1	116.4420	0.000	1	114.6758	10.257	20	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:P-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(PO3)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(CCCH)(PO3)(H)	C(CH3)2(NHP)(H)	H(NCP)	116.7080	0.000	1	116.7080	0.000	1	114.6758	10.257	20	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	119.5930	1.404	2	119.5930	1.972	2	117.5275	6.565	4	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	H(NCS)	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	H(NCS)	115.4620	0.810	2	115.4620	0.657	2	117.5275	6.565	4	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	C-4:S-4:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	H(NCS)	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	H(NCS)	115.5450	0.000	1	115.5450	0.000	1	115.5450	0.000	1	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	111.4510	0.000	1	111.4510	0.000	1	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2C)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2C)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.1750	1.525	2	114.1750	2.324	2	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Co)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Co)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.8938	1.782	6	114.8938	3.174	6	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Cu)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Cu)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	115.7200	0.000	1	115.7200	0.000	1	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2N)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2N)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	118.6315	0.822	4	118.6315	0.676	4	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Ni)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Ni)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	110.6130	0.000	1	110.6130	0.000	1	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2O)(CCCH)(H)	C(CC3)(CH3)(NHP)(H)	H(NCP)	N(PC[6a]2O)(CCCH)(H)	C(CC3)(CH3)(NHP)(H)	H(NCP)	112.7370	0.000	1	112.7370	0.000	1	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2O)(CCCH)(H)	C(CCHH)(CH3)(NHP)(H)	H(NCP)	N(PC[6a]2O)(CCCH)(H)	C(CCHH)(CH3)(NHP)(H)	H(NCP)	115.4920	0.000	1	115.4920	0.000	1	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	P-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PC[6a]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PC[6a]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	111.4610	0.000	1	111.4610	0.000	1	114.9841	7.332	18	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CBr2C)(CBrCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CBr2C)(CBrCH)(NHS)(H)	H(NCS)	97.0092	0.000	1	97.0092	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	H(NCS)	121.5910	0.000	1	121.5910	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHS)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHS)(NHS)(H)	H(NCS)	117.7825	0.357	4	117.7825	0.128	4	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCN)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCN)(CCHH)(NHS)(H)	H(NCS)	115.5485	0.088	2	115.5485	0.008	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CH3)(NHS)(H)	H(NCS)	116.4160	0.000	1	116.4160	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	H(NCS)	116.3150	0.000	1	116.3150	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	H(NCS)	122.2200	0.000	1	122.2200	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	H(NCS)	118.3050	0.643	2	118.3050	0.414	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHN)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHN)(NHS)(H)	H(NCS)	113.9910	0.996	2	113.9910	0.991	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHH)2(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)2(NHS)(H)	H(NCS)	109.1313	1.345	3	109.1313	1.808	3	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CH3)(NHS)(H)	H(NCS)	116.1930	0.000	1	116.1930	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CHHO)(NHS)(H)	H(NCS)	109.3230	0.000	1	109.3230	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	H(NCS)	119.1010	0.000	1	119.1010	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	H(NCS)	119.0850	0.000	1	119.0850	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	H(NCS)	113.4330	5.988	2	113.4330	35.854	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	H(NCS)	120.8920	0.000	1	120.8920	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	H(NCS)	112.8720	0.000	1	112.8720	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CH3)(NHS)(H)	H(NCS)	119.0445	1.211	2	119.0445	1.467	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NHS)(H)	H(NCS)	117.6000	0.000	1	117.6000	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHS)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHS)(NHS)(H)	H(NCS)	118.8620	0.000	1	118.8620	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	H(NCS)	120.3530	0.000	1	120.3530	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	H(NCS)	117.3005	0.046	2	117.3005	0.002	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	H(NCS)	116.0780	0.000	1	116.0780	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CH3)2(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CH3)2(NHS)(H)	H(NCS)	118.6885	1.266	2	118.6885	1.604	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(CH3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(CH3)(NHS)(H)	H(NCS)	118.3930	4.098	2	118.3930	16.797	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CHHP)(CC3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CHHP)(CC3)(NHS)(H)	H(NCS)	116.8740	0.000	1	116.8740	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CN[6]CC)(CHHO)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CN[6]CC)(CHHO)(NHS)(H)	H(NCS)	118.1285	3.748	2	118.1285	14.050	2	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CN[6]HH)(CCCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CN[6]HH)(CCCH)(NHS)(H)	H(NCS)	110.0830	0.000	1	110.0830	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	H(NCS)	118.4120	0.000	1	118.4120	0.000	1	116.1272	21.846	43	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[3]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	H(NCS)	112.9060	0.000	1	112.9060	0.000	1	112.9060	0.000	1	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[3]-4:P-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	H(NCS)	120.9450	0.263	2	120.9450	0.069	2	120.9450	0.069	2	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	H(NCS)	117.9310	0.000	1	117.9310	0.000	1	118.3055	0.281	2	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(NCS)	118.6800	0.000	1	118.6800	0.000	1	118.3055	0.281	2	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:1:	3:	S-4:C-4:H-1:	C[6]-4:C-4:N-3:H-1:	N-3:	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	H(NCS)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	H(NCS)	118.2440	1.230	2	118.2440	1.514	2	118.2440	1.514	2	112.7801	24.578	183	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CCHH)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	N(CCHH)(CC3)(H)	C(CH3)2(CNO)(NCH)	H(NCC)	110.5760	4.858	2	110.5760	23.598	2	112.2098	24.866	6	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	H(NCC)	109.9040	0.000	1	109.9040	0.000	1	112.2098	24.866	6	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	H(NCC)	110.8620	0.000	1	110.8620	0.000	1	112.2098	24.866	6	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(CC[6a]HH)(CC3)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	H(NCC)	115.6705	8.019	2	115.6705	64.309	2	112.2098	24.866	6	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(SCOO)(CC3)(H)	C(CH3)2(CNO)(NHS)	H(NCS)	N(SCOO)(CC3)(H)	C(CH3)2(CNO)(NHS)	H(NCS)	115.5910	0.000	1	115.5910	0.000	1	116.1361	0.634	12	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	H(NCS)	115.7673	0.674	7	115.7673	0.454	7	116.1361	0.634	12	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	H(NCS)	116.9178	0.433	4	116.9178	0.188	4	116.1361	0.634	12	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C[5]-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	H(NCS)	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	H(NCS)	109.3820	0.000	1	109.3820	0.000	1	113.0550	26.982	2	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:3:3:	3:	S-4:C-4:H-1:	C[5]-4:C-4:C-3:N-3:	N-3:	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	H(NCS)	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	H(NCS)	116.7280	0.000	1	116.7280	0.000	1	113.0550	26.982	2	114.6501	11.874	20	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CCHH)(CC3)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	N(CCHH)(CC3)(H)	C(CCHH)(CH3)2(NCH)	H(NCC)	108.0042	1.746	16	108.0042	3.049	16	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CCHH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CCHH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	108.5971	4.424	30	108.5971	19.569	30	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CCHH)(CC3)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	N(CCHH)(CC3)(H)	C(CHHO)(CH3)2(NCH)	H(NCC)	107.1350	0.000	1	107.1350	0.000	1	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5]HH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5]HH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	106.4575	5.430	2	106.4575	29.484	2	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5]HH)(CC3)(H)	C(CHHN)2(CH3)(NCH)	H(NCC)	N(CC[5]HH)(CC3)(H)	C(CHHN)2(CH3)(NCH)	H(NCC)	108.2200	0.184	2	108.2200	0.034	2	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[5a]HH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[5a]HH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	106.9500	2.015	3	106.9500	4.061	3	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]HH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	91.0334	30.595	2	91.0334	936.025	2	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]HH)(CC3)(H)	C(CHHN)2(CH3)(NCH)	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(CHHN)2(CH3)(NCH)	H(NCC)	108.1960	0.000	1	108.1960	0.000	1	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC[6a]HH)(CC3)(H)	C(CHHO)2(CH3)(NCH)	H(NCC)	N(CC[6a]HH)(CC3)(H)	C(CHHO)2(CH3)(NCH)	H(NCC)	106.5230	0.000	1	106.5230	0.000	1	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CIrCH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CIrCH)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	108.4340	0.000	1	108.4340	0.000	1	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CNiNS)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	N(CNiNS)(CC3)(H)	C(CH3)3(NCH)	H(NCC)	115.7490	0.000	1	115.7490	0.000	1	107.7382	37.976	60	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	C-4:S-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(CC3)(SO3)(H)	C(CCCO)(CCHH)(CCHO)(NHS)	H(NCS)	N(CC3)(SO3)(H)	C(CCCO)(CCHH)(CCHO)(NHS)	H(NCS)	103.5490	0.000	1	103.5490	0.000	1	103.5490	0.000	1	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PC[6a]3)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PC[6a]3)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	113.8400	0.000	1	113.8400	0.000	1	112.6664	11.176	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PC[6a]CP)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PC[6a]CP)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	106.9110	0.000	1	106.9110	0.000	1	112.6664	11.176	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PNNO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PNNO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	115.7685	1.990	4	115.7685	3.960	4	112.6664	11.176	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(PNOO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	N(PNOO)(CC3)(H)	C(CH3)3(NHP)	H(NCP)	111.1010	1.913	5	111.1010	3.658	5	112.6664	11.176	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SCNN)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	113.6815	0.985	2	113.6815	0.970	2	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[3x6]OO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SC[3x6]OO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	115.7240	0.000	1	115.7240	0.000	1	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CCCH)(CCHH)2(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CCCH)(CCHH)2(NHS)	H(NCS)	124.7700	0.000	1	124.7700	0.000	1	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CCHH)(CH3)2(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CCHH)(CH3)2(NHS)	H(NCS)	113.6745	1.685	2	113.6745	2.839	2	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CClHH)(CCCH)(CH3)(NHS)	H(NCS)	115.3290	0.000	1	115.3290	0.000	1	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	111.6375	5.813	2	111.6375	33.792	2	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CHHO)3(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CHHO)3(NHS)	H(NCS)	109.5630	0.000	1	109.5630	0.000	1	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC3)(H)	C(CHHS)(CH3)2(NHS)	H(NCS)	N(SC[6a]OO)(CC3)(H)	C(CHHS)(CH3)2(NHS)	H(NCS)	116.1660	0.000	1	116.1660	0.000	1	114.5035	19.150	11	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C-4:C-4:P-4:N-3:	N-3:	N(SC[6a]OO)(CCCP)(H)	C(CF3)2(PO3)(NHS)	H(NCS)	N(SC[6a]OO)(CCCP)(H)	C(CF3)2(PO3)(NHS)	H(NCS)	114.5550	0.000	1	114.5550	0.000	1	114.5550	0.000	1	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	4:4:4:3:	3:	S-4:C-4:H-1:	C[6]-4:C-4:C-4:N-3:	N-3:	N(SC[6a]OO)(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	H(NCS)	N(SC[6a]OO)(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	H(NCS)	116.6590	0.000	1	116.6590	0.000	1	116.6590	0.000	1	109.3873	38.415	85	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	4:4:1:	6:3:3:1:	3:	C-4:C-4:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	N-3:	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	H(NCC)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	H(NCC)	112.0380	0.000	1	112.0380	0.000	1	112.0380	0.000	1	112.0380	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	3:1:1:1:	3:	P[5]-5:C-4:H-1:	N-3:H-1:H-1:H-1:	N-3:	N(P[5]N[5]O[5]OO)(CH3)(H)	C(NP[5]H)(H)3	H(NP[5]C)	N(P[5]N[5]O[5]OO)(CH3)(H)	C(NP[5]H)(H)3	H(NP[5]C)	113.5100	0.000	1	113.5100	0.000	1	113.5100	0.000	1	113.5100	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	3:3:1:1:	3:	C[3x3,4,3x5,14x6]-5:C-4:H-1:	N-3:C[6a]-3:H-1:H-1:	N-3:	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)(H)	C(NC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(H)2	H(NC[3x3,4,3x5,14x6]C)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)(H)	C(NC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(H)2	H(NC[3x3,4,3x5,14x6]C)	116.2745	3.742	4	116.2745	14.005	4	116.2745	14.005	4	116.2745	14.005	4	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	3:4:4:1:	3:	P[5]-5:C-4:H-1:	N-3:C-4:C-4:H-1:	N-3:	N(P[5]N[5]O[5]OO)(CCCH)(H)	C(NP[5]H)(CH3)2(H)	H(NP[5]C)	N(P[5]N[5]O[5]OO)(CCCH)(H)	C(NP[5]H)(CH3)2(H)	H(NP[5]C)	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	113.3910	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	3:4:4:4:	3:	C[3x3,3x5,12x6]-5:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CC3)(H)	C(NC[3x3,3x5,12x6]H)(CH3)3	H(NC[3x3,3x5,12x6]C)	N(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CC3)(H)	C(NC[3x3,3x5,12x6]H)(CH3)3	H(NC[3x3,3x5,12x6]C)	111.0900	0.000	1	111.0900	0.000	1	111.0900	0.000	1	107.6070	13.221	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	3:4:4:4:	3:	Nb[4,6]-5:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(Nb[4,6]N[4,6]C[4]N[6]N)(CC3)(H)	C(NNb[4,6]H)(CH3)3	H(NNb[4,6]C)	N(Nb[4,6]N[4,6]C[4]N[6]N)(CC3)(H)	C(NNb[4,6]H)(CH3)3	H(NNb[4,6]C)	107.8960	0.000	1	107.8960	0.000	1	107.8960	0.000	1	107.6070	13.221	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	3:4:4:4:	3:	Nb[6]-5:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(Nb[6]N[6]2CN)(CC3)(H)	C(NNb[6]H)(CH3)3	H(NNb[6]C)	N(Nb[6]N[6]2CN)(CC3)(H)	C(NNb[6]H)(CH3)3	H(NNb[6]C)	103.8350	0.000	1	103.8350	0.000	1	103.8350	0.000	1	107.6070	13.221	3	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	4:4:3:1:	3:	P-5:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PCeCNO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PCeCNO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	114.3812	1.768	6	114.3812	3.126	6	115.1934	4.642	8	115.1934	4.642	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	4:4:3:1:	3:	P-5:C-4:H-1:	C-4:C-4:N-3:H-1:	N-3:	N(PLiNNS)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	N(PLiNNS)(CCCH)(H)	C(CH3)2(NHP)(H)	H(NCP)	117.6300	1.015	2	117.6300	1.031	2	115.1934	4.642	8	115.1934	4.642	8	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	5:4:1:	4:4:4:3:	3:	S-5:C-4:H-1:	C-4:C-4:C-4:N-3:	N-3:	N(SMgNOO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	N(SMgNOO)(CC3)(H)	C(CH3)3(NHS)	H(NCS)	117.3960	0.000	1	117.3960	0.000	1	117.3960	0.000	1	117.3960	0.000	1	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	6:4:1:	3:4:4:4:	3:	C[5x3,3x5,11x6]-6:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(CC3)(H)	C(NC[5x3,3x5,11x6]H)(CH3)3	H(NC[5x3,3x5,11x6]C)	N(C[5x3,3x5,11x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2B[5x3,5x5,5x6])(CC3)(H)	C(NC[5x3,3x5,11x6]H)(CH3)3	H(NC[5x3,3x5,11x6]C)	111.3300	0.000	1	111.3300	0.000	1	111.3300	0.000	1	109.5180	2.882	6	111.4779	29.481	3383	111.4779	29.481	3383
956	490	951	0:SP3_SP-NON_SP3	N	C	H	6:4:1:	3:4:4:4:	3:	C[5x3,5x5,5x6]-6:C-4:H-1:	N-3:C-4:C-4:C-4:	N-3:	N(C[5x3,5x5,5x6]B[5x3,3x5,11x6]5)(CC3)(H)	C(NC[5x3,5x5,5x6]H)(CH3)3	H(NC[5x3,5x5,5x6]C)	N(C[5x3,5x5,5x6]B[5x3,3x5,11x6]5)(CC3)(H)	C(NC[5x3,5x5,5x6]H)(CH3)3	H(NC[5x3,5x5,5x6]C)	109.1556	1.618	5	109.1556	2.617	5	109.1556	2.617	5	109.5180	2.882	6	111.4779	29.481	3383	111.4779	29.481	3383