490	830	941	0:SP3_SP-NON_SP2	C	F	N	2:1:1:1:	4:	4:2:	N-2:F-1:F-1:H-1:	C-4:	C-4:C-2:	C(NC)(F)2(H)	F(CFHN)	N(CFFH)(CCr)	C(NC)(F)2(H)	F(CFHN)	N(CFFH)(CCr)	109.8645	0.807	2	109.8645	0.651	2	109.8645	0.651	2	109.8645	0.651	2	108.4573	9.393	4	108.4573	9.393	4
490	830	941	0:SP3_SP-NON_SP2	C	F	N	4:2:1:1:	4:	4:1:	C-4:N-2:F-1:F-1:	C-4:	C-4:O-1:	C(CC[6a]HH)(NO)(F)2	F(CCFN)	N(CCFF)(O)	C(CC[6a]HH)(NO)(F)2	F(CCFN)	N(CCFF)(O)	107.0500	4.428	2	107.0500	19.606	2	107.0500	19.606	2	107.0500	19.606	2	108.4573	9.393	4	108.4573	9.393	4
490	830	944	0:SP3_SP-NON_SP-NON	C	F	I	3:1:1:1:	4:	4:	C-3:F-1:F-1:I-1:	C-4:	C-4:	C(CCF)(F)2(I)	F(CCFI)	I(CCFF)	C(CCF)(F)2(I)	F(CCFI)	I(CCFF)	115.8570	3.833	2	115.8570	14.688	2	115.8570	14.688	2	115.8570	14.688	2	109.6056	1.637	115	109.6056	1.637	115
490	830	944	0:SP3_SP-NON_SP-NON	C	F	I	4:1:1:1:	4:	4:	C-4:F-1:F-1:I-1:	C-4:	C-4:	C(CCFF)(F)2(I)	F(CCFI)	I(CCFF)	C(CCFF)(F)2(I)	F(CCFI)	I(CCFF)	109.5533	0.979	79	109.5533	0.958	79	109.4950	0.825	113	109.4950	0.825	113	109.6056	1.637	115	109.6056	1.637	115
490	830	944	0:SP3_SP-NON_SP-NON	C	F	I	4:1:1:1:	4:	4:	C-4:F-1:F-1:I-1:	C-4:	C-4:	C(CC[6a]HO)(F)2(I)	F(CCFI)	I(CCFF)	C(CC[6a]HO)(F)2(I)	F(CCFI)	I(CCFF)	108.0602	0.495	4	108.0602	0.245	4	109.4950	0.825	113	109.4950	0.825	113	109.6056	1.637	115	109.6056	1.637	115
490	830	944	0:SP3_SP-NON_SP-NON	C	F	I	4:1:1:1:	4:	4:	C-4:F-1:F-1:I-1:	C-4:	C-4:	C(CFFI)(F)2(I)	F(CCFI)	I(CCFF)	C(CFFI)(F)2(I)	F(CCFI)	I(CCFF)	109.5325	0.539	30	109.5325	0.291	30	109.4950	0.825	113	109.4950	0.825	113	109.6056	1.637	115	109.6056	1.637	115
490	830	945	0:SP3_SP-NON_SP3	C	F	P	3:1:1:1:	4:	3:4:4:	P-3:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]C)(F)3	F(CFFP)	P(C[6a]C[6a,6a]C[6a])(CF3)2	C(PC[6a]C)(F)3	F(CFFP)	P(C[6a]C[6a,6a]C[6a])(CF3)2	112.2653	5.509	6	112.2653	30.349	6	112.2653	30.349	6	112.2653	30.349	6	112.2220	15.356	24	112.2220	15.356	24
490	830	945	0:SP3_SP-NON_SP3	C	F	P	3:1:1:1:	4:	4:4:3:	P-3:F-1:F-1:F-1:	C-4:	C-4:C-4:P-3:	C(PCP)(F)3	F(CFFP)	P(CF3)2(PCC)	C(PCP)(F)3	F(CFFP)	P(CF3)2(PCC)	111.7585	3.609	6	111.7585	13.024	6	111.7585	13.024	6	111.7585	13.024	6	112.2220	15.356	24	112.2220	15.356	24
490	830	945	0:SP3_SP-NON_SP3	C	F	P	3:1:1:1:	4:	4:4:4:	P-3:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:C-4:	C(PC[5]C)(F)3	F(CFFP)	P(C[5]C[5]2Fe)(CF3)2	C(PC[5]C)(F)3	F(CFFP)	P(C[5]C[5]2Fe)(CF3)2	111.9753	3.875	6	111.9753	15.017	6	111.9753	15.017	6	111.9753	15.017	6	112.2220	15.356	24	112.2220	15.356	24
490	830	945	0:SP3_SP-NON_SP3	C	F	P	3:4:1:1:	4:	3:3:4:	P-3:C-4:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2)(CF3)(F)2	F(CCFP)	P(C[6a]C[6a]2)2(CCFF)	C(PC[6a]2)(CF3)(F)2	F(CCFP)	P(C[6a]C[6a]2)2(CCFF)	111.7725	4.719	2	111.7725	22.264	2	111.7725	22.264	2	111.7725	22.264	2	112.2220	15.356	24	112.2220	15.356	24
490	830	945	0:SP3_SP-NON_SP3	C	F	P	3:4:4:1:	4:	3:3:4:	P-3:C-4:C-4:F-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2)(CF3)2(F)	F(CCCP)	P(C[6a]C[6a]2)2(CCCF)	C(PC[6a]2)(CF3)2(F)	F(CCCP)	P(C[6a]C[6a]2)2(CCCF)	115.2625	0.677	2	115.2625	0.458	2	115.2625	0.458	2	115.2625	0.458	2	112.2220	15.356	24	112.2220	15.356	24
490	830	945	0:SP3_SP-NON_SP3	C	F	P	4:3:1:1:	4:	4:4:4:	C-4:P-3:F-1:F-1:	C-4:	C-4:C-4:C-4:	C(CF3)(PCC)(F)2	F(CCFP)	P(CCFF)3	C(CF3)(PCC)(F)2	F(CCFP)	P(CCFF)3	111.6315	4.156	2	111.6315	17.270	2	111.6315	17.270	2	111.6315	17.270	2	112.2220	15.356	24	112.2220	15.356	24
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	N-2:F-1:F-1:H-1:	C-4:	C-4:	C(NC)(F)2(H)	F(CFHN)	H(CFFN)	C(NC)(F)2(H)	F(CFHN)	H(CFFN)	111.0500	3.465	2	111.0500	12.005	2	111.0500	12.005	2	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	O-2:F-1:F-1:H-1:	C-4:	C-4:	C(OC[6a])(F)2(H)	F(CFHO)	H(CFFO)	C(OC[6a])(F)2(H)	F(CFHO)	H(CFFO)	111.2084	0.793	16	111.2084	0.629	16	111.2084	0.629	16	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	O-2:F-1:H-1:H-1:	C-4:	C-4:	C(OC)(F)(H)2	F(CHHO)	H(CFHO)	C(OC)(F)(H)2	F(CHHO)	H(CFHO)	109.6150	0.010	2	109.6150	0.000	2	109.6150	0.000	2	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	S-2:F-1:F-1:H-1:	C-4:	C-4:	C(SC)(F)2(H)	F(CFHS)	H(CFFS)	C(SC)(F)2(H)	F(CFHS)	H(CFFS)	110.6370	0.048	2	110.6370	0.002	2	110.4638	0.787	5	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	S-2:F-1:F-1:H-1:	C-4:	C-4:	C(SC[5,6])(F)2(H)	F(CFHS)	H(CFFS)	C(SC[5,6])(F)2(H)	F(CFHS)	H(CFFS)	108.9240	0.000	1	108.9240	0.000	1	110.4638	0.787	5	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	S-2:F-1:F-1:H-1:	C-4:	C-4:	C(SN[5])(F)2(H)	F(CFHS)	H(CFFS)	C(SN[5])(F)2(H)	F(CFHS)	H(CFFS)	111.0605	0.054	2	111.0605	0.003	2	110.4638	0.787	5	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	2:1:1:1:	4:	4:	Se-2:F-1:F-1:H-1:	C-4:	C-4:	C(SeC)(F)2(H)	F(CSeFH)	H(CSeFF)	C(SeC)(F)2(H)	F(CSeFH)	H(CSeFF)	111.0865	0.039	2	111.0865	0.002	2	111.0865	0.002	2	110.9317	1.171	27	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CCH)(F)2(H)	F(CCFH)	H(CCFF)	C(CCH)(F)2(H)	F(CCFH)	H(CCFF)	110.6845	0.011	2	110.6845	0.000	2	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CCO)(F)2(H)	F(CCFH)	H(CCFF)	C(CCO)(F)2(H)	F(CCFH)	H(CCFF)	109.1815	0.040	2	109.1815	0.002	2	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CCW)(F)2(H)	F(CCFH)	H(CCFF)	C(CCW)(F)2(H)	F(CCFH)	H(CCFF)	109.6060	0.000	1	109.6060	0.000	1	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]N)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[6a]N)(F)2(H)	F(CCFH)	H(CCFF)	110.4035	0.016	2	110.4035	0.000	2	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CMnC)(F)2(H)	F(CCFH)	H(CCFF)	C(CMnC)(F)2(H)	F(CCFH)	H(CCFF)	108.4285	1.408	4	108.4285	1.982	4	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CMoC)(F)2(H)	F(CCFH)	H(CCFF)	C(CMoC)(F)2(H)	F(CCFH)	H(CCFF)	110.0678	0.251	4	110.0678	0.063	4	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CNO)(F)2(H)	F(CCFH)	H(CCFF)	C(CNO)(F)2(H)	F(CCFH)	H(CCFF)	110.7916	1.077	14	110.7916	1.161	14	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(CN[5a]F)(F)2(H)	F(CCFH)	H(CCFF)	C(CN[5a]F)(F)2(H)	F(CCFH)	H(CCFF)	114.9745	0.088	2	114.9745	0.008	2	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:F-1:H-1:	C-4:	C-4:	C(COO)(F)2(H)	F(CCFH)	H(CCFF)	C(COO)(F)2(H)	F(CCFH)	H(CCFF)	109.5376	1.230	5	109.5376	1.512	5	110.3569	2.705	36	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(CCH)(F)(H)2	F(CCHH)	H(CCFH)	C(CCH)(F)(H)2	F(CCHH)	H(CCFH)	109.5085	0.019	2	109.5085	0.000	2	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(CCI)(F)(H)2	F(CCHH)	H(CCFH)	C(CCI)(F)(H)2	F(CCHH)	H(CCFH)	109.3609	0.324	10	109.3609	0.105	10	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]N)(F)(H)2	F(CCHH)	H(CCFH)	C(CC[6a]N)(F)(H)2	F(CCHH)	H(CCFH)	107.9135	2.610	4	107.9135	6.813	4	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(CHH)(F)(H)2	F(CCHH)	H(CCFH)	C(CHH)(F)(H)2	F(CCHH)	H(CCFH)	112.6690	0.113	2	112.6690	0.013	2	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(CNO)(F)(H)2	F(CCHH)	H(CCFH)	C(CNO)(F)(H)2	F(CCHH)	H(CCFH)	109.1360	0.134	4	109.1360	0.018	4	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(CN[5]O)(F)(H)2	F(CCHH)	H(CCFH)	C(CN[5]O)(F)(H)2	F(CCHH)	H(CCFH)	110.1160	0.034	4	110.1160	0.001	4	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C-3:F-1:H-1:H-1:	C-4:	C-4:	C(COO)(F)(H)2	F(CCHH)	H(CCFH)	C(COO)(F)(H)2	F(CCHH)	H(CCFH)	109.3595	0.008	2	109.3595	0.000	2	109.4766	1.995	28	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]2)(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	C(C[5a]C[5a]2)(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	110.0550	0.088	4	110.0550	0.008	4	109.8661	0.609	20	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	109.6875	0.904	13	109.6875	0.818	13	109.8661	0.609	20	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]N[5a]2)(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	C(C[5a]N[5a]2)(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	109.8940	0.000	1	109.8940	0.000	1	109.8661	0.609	20	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[5a]N[5a]O[5a])(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	C(C[5a]N[5a]O[5a])(F)2(H)	F(CC[5a]FH)	H(CC[5a]FF)	110.6355	0.011	2	110.6355	0.000	2	109.8661	0.609	20	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[5a]-3:F-1:H-1:H-1:	C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)(H)2	F(CC[5a]HH)	H(CC[5a]FH)	C(C[5a]C[5a]N[5a])(F)(H)2	F(CC[5a]HH)	H(CC[5a]FH)	109.3685	0.025	2	109.3685	0.001	2	109.3685	0.001	2	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[6]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6])(F)2(H)	F(CC[6]FH)	H(CC[6]FF)	C(C[6]C[6]N[6])(F)2(H)	F(CC[6]FH)	H(CC[6]FF)	109.2460	0.042	2	109.2460	0.002	2	109.2460	0.002	2	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[6]-3:F-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6])(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	C(C[6]C[6]N[6])(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	109.7405	0.356	8	109.7405	0.127	8	109.7405	0.127	8	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(F)2(H)	F(CC[6a]FH)	H(CC[6a]FF)	C(C[6a]C[6a]2)(F)2(H)	F(CC[6a]FH)	H(CC[6a]FF)	107.3453	2.717	10	107.3453	7.380	10	107.8722	7.552	12	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[6a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(F)2(H)	F(CC[6a]FH)	H(CC[6a]FF)	C(C[6a]C[6a]N[6a])(F)2(H)	F(CC[6a]FH)	H(CC[6a]FF)	110.5065	0.036	2	110.5065	0.001	2	107.8722	7.552	12	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[6a]-3:F-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(F)(H)2	F(CC[6a]HH)	H(CC[6a]FH)	C(C[6a]C[6a]2)(F)(H)2	F(CC[6a]HH)	H(CC[6a]FH)	108.9950	0.062	2	108.9950	0.004	2	108.1543	1.175	4	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	C[6a]-3:F-1:H-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(F)(H)2	F(CC[6a]HH)	H(CC[6a]FH)	C(C[6a]C[6a]N[6a])(F)(H)2	F(CC[6a]HH)	H(CC[6a]FH)	107.3135	0.834	2	107.3135	0.695	2	108.1543	1.175	4	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	N[5]-3:F-1:F-1:H-1:	C-4:	C-4:	C(N[5]C[5]2)(F)2(H)	F(CN[5]FH)	H(CN[5]FF)	C(N[5]C[5]2)(F)2(H)	F(CN[5]FH)	H(CN[5]FF)	110.4755	0.050	2	110.4755	0.003	2	110.4755	0.003	2	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	N[5a]-3:F-1:F-1:H-1:	C-4:	C-4:	C(N[5a]C[5a]2)(F)2(H)	F(CN[5a]FH)	H(CN[5a]FF)	C(N[5a]C[5a]2)(F)2(H)	F(CN[5a]FH)	H(CN[5a]FF)	110.1520	0.251	3	110.1520	0.063	3	110.1520	0.063	3	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	S-3:F-1:F-1:H-1:	C-4:	C-4:	C(SC[6a]2)(F)2(H)	F(CFHS)	H(CFFS)	C(SC[6a]2)(F)2(H)	F(CFHS)	H(CFFS)	111.3180	0.027	2	111.3180	0.001	2	111.3847	0.006	4	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:1:1:1:	4:	4:	S-3:F-1:F-1:H-1:	C-4:	C-4:	C(SC[6a]O)(F)2(H)	F(CFHS)	H(CFFS)	C(SC[6a]O)(F)2(H)	F(CFHS)	H(CFFS)	111.4515	0.013	2	111.4515	0.000	2	111.3847	0.006	4	109.7083	2.739	121	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C-3:C-3:F-1:H-1:	C-4:	C-4:	C(CCO)(CNO)(F)(H)	F(CCCH)	H(CCCF)	C(CCO)(CNO)(F)(H)	F(CCCH)	H(CCCF)	108.1580	0.000	1	108.1580	0.000	1	107.0250	17.600	11	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C-3:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]O)(CCC)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]O)(CCC)(F)(H)	F(CCCH)	H(CCCF)	109.5825	0.173	2	109.5825	0.030	2	107.0250	17.600	11	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C-3:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]O)2(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]O)2(F)(H)	F(CCCH)	H(CCCF)	99.9159	5.975	2	99.9159	35.704	2	107.0250	17.600	11	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C-3:C-3:F-1:H-1:	C-4:	C-4:	C(CNO)(COO)(F)(H)	F(CCCH)	H(CCCF)	C(CNO)(COO)(F)(H)	F(CCCH)	H(CCCF)	110.9020	0.000	1	110.9020	0.000	1	107.0250	17.600	11	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C-3:C-3:F-1:H-1:	C-4:	C-4:	C(CNO)2(F)(H)	F(CCCH)	H(CCCF)	C(CNO)2(F)(H)	F(CCCH)	H(CCCF)	108.0962	1.311	4	108.0962	1.720	4	107.0250	17.600	11	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C-3:C-3:F-1:H-1:	C-4:	C-4:	C(COO)2(F)(H)	F(CCCH)	H(CCCF)	C(COO)2(F)(H)	F(CCCH)	H(CCCF)	106.8330	0.000	1	106.8330	0.000	1	107.0250	17.600	11	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]O)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	109.3025	0.356	2	109.3025	0.127	2	108.8940	2.853	8	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CNO)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CNO)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	108.3810	0.188	2	108.3810	0.035	2	108.8940	2.853	8	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CN[5]O)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	110.3850	0.000	1	110.3850	0.000	1	108.8940	2.853	8	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(COO)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(COO)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	107.6035	3.422	2	107.6035	11.708	2	108.8940	2.853	8	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	C[6a]-3:C-3:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]N[6a])(COO)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]N[6a])(COO)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	110.1930	0.000	1	110.1930	0.000	1	108.8940	2.853	8	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:3:1:1:	4:	4:	N[6]-3:C-3:F-1:H-1:	C-4:	C-4:	C(N[6]C[6]2)(CC[6a]Ru)(F)(H)	F(CN[6]CH)	H(CN[6]CF)	C(N[6]C[6]2)(CC[6a]Ru)(F)(H)	F(CN[6]CH)	H(CN[6]CF)	108.4460	0.000	1	108.4460	0.000	1	108.4460	0.000	1	107.8436	11.186	20	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C-3:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]C)(CHHO)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]C)(CHHO)(F)(H)	F(CCCH)	H(CCCF)	108.8340	0.000	1	108.8340	0.000	1	110.1167	1.251	3	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C-3:C-4:F-1:H-1:	C-4:	C-4:	C(CN[5]O)(CF3)(F)(H)	F(CCCH)	H(CCCF)	C(CN[5]O)(CF3)(F)(H)	F(CCCH)	H(CCCF)	110.7580	0.184	2	110.7580	0.034	2	110.1167	1.251	3	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	108.0225	0.998	2	108.0225	0.995	2	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCFH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CCFH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	108.9090	0.075	3	108.9090	0.006	3	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCHN)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CCHN)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	108.0547	1.412	9	108.0547	1.993	9	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CCHS)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CCHS)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	107.9570	0.000	1	107.9570	0.000	1	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]CH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	109.6870	0.000	1	109.6870	0.000	1	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]FH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	108.1160	0.884	4	108.1160	0.782	4	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CC[6a]HH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	109.1545	0.115	2	109.1545	0.013	2	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CHHN)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CHHN)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	109.0080	0.000	1	109.0080	0.000	1	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(C[6a]C[6a]2)(CN[5]CH)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	109.3130	0.045	2	109.3130	0.002	2	108.4526	1.114	25	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:P-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(PC[6a]3)(F)(H)	F(CC[6a]HP)	H(CC[6a]FP)	C(C[6a]C[6a]2)(PC[6a]3)(F)(H)	F(CC[6a]HP)	H(CC[6a]FP)	109.0050	0.000	1	109.0050	0.000	1	109.0050	0.000	1	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	3:4:1:1:	4:	4:	C[6a]-3:S-4:F-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	F(CC[6a]HS)	H(CC[6a]FS)	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	F(CC[6a]HS)	H(CC[6a]FS)	109.2160	0.000	1	109.2160	0.000	1	109.2160	0.000	1	108.6629	1.279	30	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCCO)(F)2(H)	F(CCFH)	H(CCFF)	C(CCCO)(F)2(H)	F(CCFH)	H(CCFF)	110.3290	0.250	4	110.3290	0.062	4	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCFF)(F)2(H)	F(CCFH)	H(CCFF)	C(CCFF)(F)2(H)	F(CCFH)	H(CCFF)	109.9794	0.782	14	109.9794	0.612	14	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCHH)(F)2(H)	F(CCFH)	H(CCFF)	C(CCHH)(F)2(H)	F(CCFH)	H(CCFF)	110.0133	0.956	11	110.0133	0.914	11	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCHN)(F)2(H)	F(CCFH)	H(CCFF)	C(CCHN)(F)2(H)	F(CCFH)	H(CCFF)	109.4605	0.016	2	109.4605	0.000	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CCHO)(F)2(H)	F(CCFH)	H(CCFF)	C(CCHO)(F)2(H)	F(CCFH)	H(CCFF)	109.7585	1.506	6	109.7585	2.267	6	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5]HH)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[5]HH)(F)2(H)	F(CCFH)	H(CCFF)	110.6725	0.015	2	110.6725	0.000	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5a]CC)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[5a]CC)(F)2(H)	F(CCFH)	H(CCFF)	110.0415	0.046	2	110.0415	0.002	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5a]CO)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[5a]CO)(F)2(H)	F(CCFH)	H(CCFF)	109.6795	0.333	4	109.6795	0.111	4	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[5a]C[6a]N[5a])(F)2(H)	F(CCFH)	H(CCFF)	C(CC[5a]C[6a]N[5a])(F)2(H)	F(CCFH)	H(CCFF)	110.4695	0.026	2	110.4695	0.001	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6]HH)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[6]HH)(F)2(H)	F(CCFH)	H(CCFF)	109.8045	0.562	4	109.8045	0.316	4	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]2C)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[6a]2C)(F)2(H)	F(CCFH)	H(CCFF)	110.7325	0.033	2	110.7325	0.001	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]CC)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[6a]CC)(F)2(H)	F(CCFH)	H(CCFF)	109.9830	0.038	2	109.9830	0.001	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(F)2(H)	F(CCFH)	H(CCFF)	C(CC[6a]HN)(F)2(H)	F(CCFH)	H(CCFF)	111.3690	0.064	2	111.3690	0.004	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CFFS)(F)2(H)	F(CCFH)	H(CCFF)	C(CFFS)(F)2(H)	F(CCFH)	H(CCFF)	110.6570	0.035	2	110.6570	0.001	2	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CHHN)(F)2(H)	F(CCFH)	H(CCFF)	C(CHHN)(F)2(H)	F(CCFH)	H(CCFF)	110.0813	0.513	10	110.0813	0.263	10	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:F-1:H-1:	C-4:	C-4:	C(CHHO)(F)2(H)	F(CCFH)	H(CCFF)	C(CHHO)(F)2(H)	F(CCFH)	H(CCFF)	109.7772	1.103	28	109.7772	1.218	28	109.9898	0.787	97	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CCCH)(F)(H)2	F(CCHH)	H(CCFH)	C(CCCH)(F)(H)2	F(CCHH)	H(CCFH)	109.7260	0.000	1	109.7260	0.000	1	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CCHH)(F)(H)2	F(CCHH)	H(CCFH)	C(CCHH)(F)(H)2	F(CCHH)	H(CCFH)	108.6627	2.385	9	108.6627	5.690	9	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CCHN)(F)(H)2	F(CCHH)	H(CCFH)	C(CCHN)(F)(H)2	F(CCHH)	H(CCFH)	110.0990	0.100	4	110.0990	0.010	4	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CCHO)(F)(H)2	F(CCHH)	H(CCFH)	C(CCHO)(F)(H)2	F(CCHH)	H(CCFH)	109.3665	0.889	16	109.3665	0.790	16	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CCOO)(F)(H)2	F(CCHH)	H(CCFH)	C(CCOO)(F)(H)2	F(CCHH)	H(CCFH)	109.4625	0.009	2	109.4625	0.000	2	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]2N[5a])(F)(H)2	F(CCHH)	H(CCFH)	C(CC[6a]2N[5a])(F)(H)2	F(CCHH)	H(CCFH)	109.9820	0.103	8	109.9820	0.011	8	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]CO)(F)(H)2	F(CCHH)	H(CCFH)	C(CC[6a]CO)(F)(H)2	F(CCHH)	H(CCFH)	109.8173	0.031	4	109.8173	0.001	4	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(F)(H)2	F(CCHH)	H(CCFH)	C(CC[6a]HN)(F)(H)2	F(CCHH)	H(CCFH)	109.5890	0.000	1	109.5890	0.000	1	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CHHN)(F)(H)2	F(CCHH)	H(CCFH)	C(CHHN)(F)(H)2	F(CCHH)	H(CCFH)	109.3140	1.166	29	109.3140	1.360	29	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CHHO)(F)(H)2	F(CCHH)	H(CCFH)	C(CHHO)(F)(H)2	F(CCHH)	H(CCFH)	109.8499	0.801	16	109.8499	0.641	16	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CHHS)(F)(H)2	F(CCHH)	H(CCFH)	C(CHHS)(F)(H)2	F(CCHH)	H(CCFH)	109.7625	0.029	2	109.7625	0.001	2	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CN[3x6]HH)(F)(H)2	F(CCHH)	H(CCFH)	C(CN[3x6]HH)(F)(H)2	F(CCHH)	H(CCFH)	109.2925	0.110	2	109.2925	0.012	2	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CN[6]HH)(F)(H)2	F(CCHH)	H(CCFH)	C(CN[6]HH)(F)(H)2	F(CCHH)	H(CCFH)	109.5660	0.138	3	109.5660	0.019	3	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C-4:F-1:H-1:H-1:	C-4:	C-4:	C(CN[6a]HH)(F)(H)2	F(CCHH)	H(CCFH)	C(CN[6a]HH)(F)(H)2	F(CCHH)	H(CCFH)	109.8480	0.000	1	109.8480	0.000	1	109.4893	1.226	98	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[3]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[3]C[3]2H)(F)2(H)	F(CC[3]FH)	H(CC[3]FF)	C(C[3]C[3]2H)(F)2(H)	F(CC[3]FH)	H(CC[3]FF)	110.7687	0.103	3	110.7687	0.011	3	110.7687	0.011	3	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[3]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[3]C[3,5]C[6a]C[3])(F)(H)2	F(CC[3]HH)	H(CC[3]FH)	C(C[3]C[3,5]C[6a]C[3])(F)(H)2	F(CC[3]HH)	H(CC[3]FH)	109.5960	0.014	2	109.5960	0.000	2	109.6822	0.010	5	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[3]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[3]C[6a]C[3]2)(F)(H)2	F(CC[3]HH)	H(CC[3]FH)	C(C[3]C[6a]C[3]2)(F)(H)2	F(CC[3]HH)	H(CC[3]FH)	109.7397	0.083	3	109.7397	0.007	3	109.6822	0.010	5	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[4,5,5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[4,5,5]C[4,5]2N[5,5])(F)2(H)	F(CC[4,5,5]FH)	H(CC[4,5,5]FF)	C(C[4,5,5]C[4,5]2N[5,5])(F)2(H)	F(CC[4,5,5]FH)	H(CC[4,5,5]FF)	110.5585	0.015	2	110.5585	0.000	2	110.5585	0.000	2	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[4,5,5]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[4,5,5]C[4,5]2N[5,5])(F)(H)2	F(CC[4,5,5]HH)	H(CC[4,5,5]FH)	C(C[4,5,5]C[4,5]2N[5,5])(F)(H)2	F(CC[4,5,5]HH)	H(CC[4,5,5]FH)	109.5957	0.141	4	109.5957	0.020	4	109.5957	0.020	4	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[5,6]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[5,6]C[5,6]2H)(F)(H)2	F(CC[5,6]HH)	H(CC[5,6]FH)	C(C[5,6]C[5,6]2H)(F)(H)2	F(CC[5,6]HH)	H(CC[5,6]FH)	110.0740	0.035	2	110.0740	0.001	2	110.0740	0.001	2	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	C(C[5]C[5]N[5]H)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	110.5100	0.040	4	110.5100	0.002	4	110.2409	0.083	10	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]O)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	C(C[5]C[5]O[5]O)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	109.9705	0.012	2	109.9705	0.000	2	110.2409	0.083	10	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]N[5]O[5]C)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	C(C[5]N[5]O[5]C)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	109.8640	0.024	2	109.8640	0.001	2	110.2409	0.083	10	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[5]O[5]2C)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	C(C[5]O[5]2C)(F)2(H)	F(CC[5]FH)	H(CC[5]FF)	110.3500	0.004	2	110.3500	0.000	2	110.2409	0.083	10	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[5]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[5]C[6a]N[5]O[5])(F)(H)2	F(CC[5]HH)	H(CC[5]FH)	C(C[5]C[6a]N[5]O[5])(F)(H)2	F(CC[5]HH)	H(CC[5]FH)	109.8360	0.027	4	109.8360	0.001	4	109.8360	0.001	4	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[6]-4:F-1:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]2C)(F)2(H)	F(CC[6]FH)	H(CC[6]FF)	C(C[6]C[6]2C)(F)2(H)	F(CC[6]FH)	H(CC[6]FF)	106.9335	2.226	4	106.9335	4.953	4	106.9335	4.953	4	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[6]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]2C)(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	C(C[6]C[6]2C)(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	107.4506	2.098	8	107.4506	4.403	8	107.8772	4.006	12	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[6]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	C(C[6]C[6]O[6]H)(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	107.7785	2.292	2	107.7785	5.252	2	107.8772	4.006	12	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	C[6]-4:F-1:H-1:H-1:	C-4:	C-4:	C(C[6]C[6a]N[6]O[6])(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	C(C[6]C[6a]N[6]O[6])(F)(H)2	F(CC[6]HH)	H(CC[6]FH)	109.6820	0.008	2	109.6820	0.000	2	107.8772	4.006	12	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	N[3x6]-4:F-1:H-1:H-1:	C-4:	C-4:	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	H(CN[3x6]FH)	C(N[3x6]C[6,6]3)(F)(H)2	F(CN[3x6]HH)	H(CN[3x6]FH)	110.0460	0.058	8	110.0460	0.003	8	110.0460	0.003	8	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	P-4:F-1:F-1:H-1:	C-4:	C-4:	C(PC[6a]3)(F)2(H)	F(CFHP)	H(CFFP)	C(PC[6a]3)(F)2(H)	F(CFHP)	H(CFFP)	110.4765	0.037	2	110.4765	0.001	2	110.4765	0.001	2	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	P-4:F-1:H-1:H-1:	C-4:	C-4:	C(PC3)(F)(H)2	F(CHHP)	H(CFHP)	C(PC3)(F)(H)2	F(CHHP)	H(CFHP)	110.7165	0.401	4	110.7165	0.161	4	109.8280	0.427	16	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	P-4:F-1:H-1:H-1:	C-4:	C-4:	C(PC[6a]2O)(F)(H)2	F(CHHP)	H(CFHP)	C(PC[6a]2O)(F)(H)2	F(CHHP)	H(CFHP)	109.7944	0.088	8	109.7944	0.008	8	109.8280	0.427	16	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	P-4:F-1:H-1:H-1:	C-4:	C-4:	C(PN3)(F)(H)2	F(CHHP)	H(CFHP)	C(PN3)(F)(H)2	F(CHHP)	H(CFHP)	109.0068	0.055	4	109.0068	0.003	4	109.8280	0.427	16	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	P[5]-4:F-1:F-1:H-1:	C-4:	C-4:	C(P[5]C[5,6a]C[5]O)(F)2(H)	F(CP[5]FH)	H(CP[5]FF)	C(P[5]C[5,6a]C[5]O)(F)2(H)	F(CP[5]FH)	H(CP[5]FF)	110.8197	0.116	4	110.8197	0.014	4	110.8197	0.014	4	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	S-4:F-1:F-1:H-1:	C-4:	C-4:	C(SC[6a]NO)(F)2(H)	F(CFHS)	H(CFFS)	C(SC[6a]NO)(F)2(H)	F(CFHS)	H(CFFS)	111.0740	0.042	2	111.0740	0.002	2	111.0740	0.002	2	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:1:1:1:	4:	4:	S-4:F-1:H-1:H-1:	C-4:	C-4:	C(SCOO)(F)(H)2	F(CHHS)	H(CFHS)	C(SCOO)(F)(H)2	F(CHHS)	H(CFHS)	109.4245	0.033	2	109.4245	0.001	2	109.4245	0.001	2	109.6952	1.326	275	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:2:1:1:	4:	4:	C-4:C-2:F-1:H-1:	C-4:	C-4:	C(CCHH)(CN)(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)(CN)(F)(H)	F(CCCH)	H(CCCF)	109.6610	0.000	1	109.6610	0.000	1	109.6610	0.000	1	109.0840	0.666	2	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:2:1:1:	4:	4:	S-4:C-2:F-1:H-1:	C-4:	C-4:	C(SC[5a]OO)(CC)(F)(H)	F(CCHS)	H(CCFS)	C(SC[5a]OO)(CC)(F)(H)	F(CCHS)	H(CCFS)	108.5070	0.000	1	108.5070	0.000	1	108.5070	0.000	1	109.0840	0.666	2	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CCFF)(CCO)(F)(H)	F(CCCH)	H(CCCF)	C(CCFF)(CCO)(F)(H)	F(CCCH)	H(CCCF)	107.5607	0.195	3	107.5607	0.038	3	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CCHH)(CCH)(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)(CCH)(F)(H)	F(CCCH)	H(CCCF)	108.8545	0.013	2	108.8545	0.000	2	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CCHH)(CNO)(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)(CNO)(F)(H)	F(CCCH)	H(CCCF)	108.2325	1.123	6	108.2325	1.261	6	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CCHN)(COO)(F)(H)	F(CCCH)	H(CCCF)	C(CCHN)(COO)(F)(H)	F(CCCH)	H(CCCF)	109.2340	0.000	1	109.2340	0.000	1	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]2O)(CC[6a]O)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]2O)(CC[6a]O)(F)(H)	F(CCCH)	H(CCCF)	110.0790	0.000	1	110.0790	0.000	1	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]CH)(CN[6]O)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]CH)(CN[6]O)(F)(H)	F(CCCH)	H(CCCF)	111.4120	0.000	1	111.4120	0.000	1	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]CO)(CNO)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]CO)(CNO)(F)(H)	F(CCCH)	H(CCCF)	108.3170	0.639	2	108.3170	0.409	2	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CCH)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HN)(CCH)(F)(H)	F(CCCH)	H(CCCF)	108.2610	0.000	1	108.2610	0.000	1	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CCO)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HN)(CCO)(F)(H)	F(CCCH)	H(CCCF)	110.4420	0.164	3	110.4420	0.027	3	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(COO)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HN)(COO)(F)(H)	F(CCCH)	H(CCCF)	108.8235	0.209	2	108.8235	0.044	2	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CF3)(CNO)(F)(H)	F(CCCH)	H(CCCF)	C(CF3)(CNO)(F)(H)	F(CCCH)	H(CCCF)	110.2827	0.077	3	110.2827	0.006	3	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CH3)(CNO)(F)(H)	F(CCCH)	H(CCCF)	C(CH3)(CNO)(F)(H)	F(CCCH)	H(CCCF)	108.8435	0.131	2	108.8435	0.017	2	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CH3)(COS)(F)(H)	F(CCCH)	H(CCCF)	C(CH3)(COS)(F)(H)	F(CCCH)	H(CCCF)	109.3360	0.000	1	109.3360	0.000	1	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C-3:F-1:H-1:	C-4:	C-4:	C(CHHO)(CCH)(F)(H)	F(CCCH)	H(CCCF)	C(CHHO)(CCH)(F)(H)	F(CCCH)	H(CCCF)	108.9077	0.266	8	108.9077	0.071	8	108.9864	1.062	36	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C-4:C[6a]-3:F-1:H-1:	C-4:	C-4:	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	C(CC[6a]N[6]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]CH)	H(CC[6a]CF)	107.6010	0.775	2	107.6010	0.601	2	107.6010	0.601	2	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[3]-4:C[6a]-3:F-1:H-1:	C-4:	C-4:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]C[3]H)	H(CC[6a]C[3]F)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]C[3]H)	H(CC[6a]C[3]F)	109.4500	0.000	1	109.4500	0.000	1	109.4500	0.000	1	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[5]-4:C-3:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(CNO)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	C(C[5]C[5]N[5]H)(CNO)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	107.8910	0.702	4	107.8910	0.493	4	108.3833	0.639	7	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[5]-4:C-3:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(CCH)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	109.0160	0.297	2	109.0160	0.088	2	108.3833	0.639	7	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[5]-4:C-3:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]H)(COO)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	C(C[5]C[5]O[5]H)(COO)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	109.0870	0.000	1	109.0870	0.000	1	108.3833	0.639	7	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:F-1:H-1:	C-4:	C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]C[5]H)	H(CC[6a]C[5]F)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]C[5]H)	H(CC[6a]C[5]F)	108.8670	0.000	1	108.8670	0.000	1	108.6090	0.133	2	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[5]-4:C[6a]-3:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]C[5]H)	H(CC[6a]C[5]F)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(F)(H)	F(CC[6a]C[5]H)	H(CC[6a]C[5]F)	108.3510	0.000	1	108.3510	0.000	1	108.6090	0.133	2	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]2H)(CCH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	C(C[6]C[6]2H)(CCH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	109.5645	5.079	2	109.5645	25.798	2	109.3923	12.988	3	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	C[6]-4:C-3:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]O[6]H)(CCH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	109.0480	0.000	1	109.0480	0.000	1	109.3923	12.988	3	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:3:1:1:	4:	4:	P[5]-4:C[6a]-3:F-1:H-1:	C-4:	C-4:	C(P[5]N[5]O[5]O)(C[6a]C[6a]2)(F)(H)	F(CC[6a]P[5]H)	H(CC[6a]P[5]F)	C(P[5]N[5]O[5]O)(C[6a]C[6a]2)(F)(H)	F(CC[6a]P[5]H)	H(CC[6a]P[5]F)	108.4128	0.249	5	108.4128	0.062	5	108.4128	0.062	5	108.8269	1.374	56	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCFH)(CCHH)(F)(H)	F(CCCH)	H(CCCF)	C(CCFH)(CCHH)(F)(H)	F(CCCH)	H(CCCF)	108.9340	0.369	2	108.9340	0.136	2	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCFH)(CHHO)(F)(H)	F(CCCH)	H(CCCF)	C(CCFH)(CHHO)(F)(H)	F(CCCH)	H(CCCF)	108.6850	0.000	1	108.6850	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCFH)2(F)(H)	F(CCCH)	H(CCCF)	C(CCFH)2(F)(H)	F(CCCH)	H(CCCF)	108.7030	0.000	1	108.7030	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCHH)(CCHN)(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)(CCHN)(F)(H)	F(CCCH)	H(CCCF)	107.5100	0.676	3	107.5100	0.456	3	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCHH)(CCHO)(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)(CCHO)(F)(H)	F(CCCH)	H(CCCF)	107.2962	2.546	6	107.2962	6.484	6	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCHH)(CH3)(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)(CH3)(F)(H)	F(CCCH)	H(CCCF)	109.8618	0.350	4	109.8618	0.122	4	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCHH)2(F)(H)	F(CCCH)	H(CCCF)	C(CCHH)2(F)(H)	F(CCCH)	H(CCCF)	109.2720	0.000	1	109.2720	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCHN)(CH3)(F)(H)	F(CCCH)	H(CCCF)	C(CCHN)(CH3)(F)(H)	F(CCCH)	H(CCCF)	108.8250	0.049	2	108.8250	0.002	2	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CCHO)(CH3)(F)(H)	F(CCCH)	H(CCCF)	C(CCHO)(CH3)(F)(H)	F(CCCH)	H(CCCF)	105.8230	0.000	1	105.8230	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6]FH)(CCFH)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6]FH)(CCFH)(F)(H)	F(CCCH)	H(CCCF)	108.2410	0.689	2	108.2410	0.474	2	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]FH)(CCFH)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]FH)(CCFH)(F)(H)	F(CCCH)	H(CCCF)	109.2733	0.056	3	109.2733	0.003	3	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(CHHN)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HH)(CHHN)(F)(H)	F(CCCH)	H(CCCF)	106.1500	0.000	1	106.1500	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(CHHO)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HH)(CHHO)(F)(H)	F(CCCH)	H(CCCF)	109.4540	0.000	1	109.4540	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]HN)(CH3)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HN)(CH3)(F)(H)	F(CCCH)	H(CCCF)	110.0400	0.423	2	110.0400	0.179	2	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(CCHO)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HO)(CCHO)(F)(H)	F(CCCH)	H(CCCF)	108.4830	0.000	1	108.4830	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]HO)(CH3)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]HO)(CH3)(F)(H)	F(CCCH)	H(CCCF)	109.1260	0.000	1	109.1260	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]N[5a]C)(CH3)(F)(H)	F(CCCH)	H(CCCF)	C(CC[6a]N[5a]C)(CH3)(F)(H)	F(CCCH)	H(CCCF)	108.7510	0.000	1	108.7510	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CHHN)2(F)(H)	F(CCCH)	H(CCCF)	C(CHHN)2(F)(H)	F(CCCH)	H(CCCF)	107.0870	0.000	1	107.0870	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CN[5]HH)(CCFH)(F)(H)	F(CCCH)	H(CCCF)	C(CN[5]HH)(CCFH)(F)(H)	F(CCCH)	H(CCCF)	109.0320	0.241	3	109.0320	0.058	3	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CN[5a]HH)(CHHN)(F)(H)	F(CCCH)	H(CCCF)	C(CN[5a]HH)(CHHN)(F)(H)	F(CCCH)	H(CCCF)	109.0850	0.000	1	109.0850	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:C-4:F-1:H-1:	C-4:	C-4:	C(CNiFF)(CF3)(F)(H)	F(CCCH)	H(CCCF)	C(CNiFF)(CF3)(F)(H)	F(CCCH)	H(CCCF)	108.3100	0.000	1	108.3100	0.000	1	108.5046	2.076	39	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:P-4:F-1:H-1:	C-4:	C-4:	C(CCHN)(PO3)(F)(H)	F(CCHP)	H(CCFP)	C(CCHN)(PO3)(F)(H)	F(CCHP)	H(CCFP)	107.3570	0.000	1	107.3570	0.000	1	107.3570	0.000	1	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:S-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]CH)(SC[6a]OO)(F)(H)	F(CCHS)	H(CCFS)	C(CC[6a]CH)(SC[6a]OO)(F)(H)	F(CCHS)	H(CCFS)	109.4710	0.000	1	109.4710	0.000	1	110.0635	0.702	2	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C-4:S-4:F-1:H-1:	C-4:	C-4:	C(CC[6a]HH)(SC[6a]NO)(F)(H)	F(CCHS)	H(CCFS)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	F(CCHS)	H(CCFS)	110.6560	0.000	1	110.6560	0.000	1	110.0635	0.702	2	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]2Fe)(CCFF)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	C(C[5]C[5]2Fe)(CCFF)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	107.8420	1.681	3	107.8420	2.826	3	107.9064	1.601	5	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C[5]-4:C-4:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]O[5]C)(CH3)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	C(C[5]C[5]O[5]C)(CH3)(F)(H)	F(CC[5]CH)	H(CC[5]CF)	108.0030	0.850	2	108.0030	0.722	2	107.9064	1.601	5	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C[5]-4:S-4:F-1:H-1:	C-4:	C-4:	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	F(CC[5]HS)	H(CC[5]FS)	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	F(CC[5]HS)	H(CC[5]FS)	109.2080	0.000	1	109.2080	0.000	1	109.2080	0.000	1	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C[6]-4:C-4:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]2H)(CCFH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	C(C[6]C[6]2H)(CCFH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	108.4890	0.546	2	108.4890	0.298	2	108.2457	0.327	3	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	C[6]-4:C-4:F-1:H-1:	C-4:	C-4:	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	C(C[6]C[6]N[6]H)(CC[6a]HH)(F)(H)	F(CC[6]CH)	H(CC[6]CF)	107.7590	0.000	1	107.7590	0.000	1	108.2457	0.327	3	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	951	0:SP3_SP-NON_SP-NON	C	F	H	4:4:1:1:	4:	4:	S-4:C-4:F-1:H-1:	C-4:	C-4:	C(SC[6a]NO)(CH3)(F)(H)	F(CCHS)	H(CCFS)	C(SC[6a]NO)(CH3)(F)(H)	F(CCHS)	H(CCFS)	110.5165	0.025	2	110.5165	0.001	2	110.5165	0.001	2	108.5599	1.985	53	109.4502	2.349	584	109.4502	2.349	584
490	830	952	0:SP3_SP-NON_SP3	C	F	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	F(CC[6a]HS)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	F(CC[6a]HS)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	105.1880	0.000	1	105.1880	0.000	1	105.1880	0.000	1	105.1880	0.000	1	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	3:4:4:1:	4:	3:4:1:1:	C[6a]-3:S-4:S-4:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	F(CC[6a]SS)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)2(F)	F(CC[6a]SS)	S(C[6a]C[6a]2)(CC[6a]FS)(O)2	105.1150	0.305	4	105.1150	0.093	4	105.1150	0.093	4	105.1150	0.093	4	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	3:4:4:1:	4:	4:4:1:1:	C[6a]-3:C-4:S-4:F-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	F(CC[6a]CS)	S(CC[6a]CF)(CH3)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SCOO)(F)	F(CC[6a]CS)	S(CC[6a]CF)(CH3)(O)2	103.3850	0.000	1	103.3850	0.000	1	103.3850	0.000	1	103.3850	0.000	1	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6])(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6])(CF3)(O)2	110.7427	0.451	3	110.7427	0.203	3	110.9883	0.591	18	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a])(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a])(CF3)(O)2	111.0849	1.006	9	111.0849	1.012	9	110.9883	0.591	18	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-2:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NN[6])(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NN[6])(CF3)(O)2	110.9663	0.504	6	110.9663	0.254	6	110.9883	0.591	18	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OAs[4])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OAs[4])(CF3)(O)2	110.1108	0.334	6	110.1108	0.111	6	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[4])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[4])(CF3)(O)2	110.1163	1.268	3	110.1163	1.609	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[4x3,5,5,7x6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[4x3,5,5,7x6])(CF3)(O)2	110.3120	0.645	3	110.3120	0.416	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[5,5])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[5,5])(CF3)(O)2	110.6340	1.038	5	110.6340	1.077	5	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[5])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[5])(CF3)(O)2	110.7063	1.433	3	110.7063	2.054	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[5x3,4,9x5,6,6])(CF3)(O)2	110.2603	1.839	6	110.2603	3.380	6	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[5x3,5x5,20x6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[5x3,5x5,20x6])(CF3)(O)2	109.7378	1.417	6	109.7378	2.008	6	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[6,6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[6,6])(CF3)(O)2	110.2857	1.440	3	110.2857	2.074	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OB[6])(CF3)(O)2	110.4547	0.976	3	110.4547	0.953	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OC[5])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OC[5])(CF3)(O)2	109.9852	1.275	21	109.9852	1.625	21	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OC[5a])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OC[5a])(CF3)(O)2	109.5127	1.517	3	109.5127	2.301	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OC[6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OC[6])(CF3)(O)2	109.6845	1.287	18	109.6845	1.655	18	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OC[6a])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OC[6a])(CF3)(O)2	109.7466	1.521	213	109.7466	2.313	213	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OGa[6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OGa[6])(CF3)(O)2	110.8575	0.813	6	110.8575	0.661	6	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(ONb[10x3])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(ONb[10x3])(CF3)(O)2	110.7440	1.407	3	110.7440	1.981	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(ONb[5,5])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(ONb[5,5])(CF3)(O)2	111.0203	1.583	3	111.0203	2.507	3	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OP[4])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OP[4])(CF3)(O)2	109.8743	0.964	6	109.8743	0.930	6	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OSi[5])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OSi[5])(CF3)(O)2	110.5689	1.168	12	110.5689	1.363	12	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(OSi[6])(CF3)(O)2	C(SO3)(F)3	F(CFFS)	S(OSi[6])(CF3)(O)2	110.4213	1.224	6	110.4213	1.498	6	109.8999	2.054	329	109.9563	2.035	347	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:2:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(OC[6a])(CF3)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(OC[6a])(CF3)(NS)(O)	108.8697	2.428	3	108.8697	5.894	3	108.8697	5.894	3	109.0132	2.747	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	2:4:2:1:	S-4:F-1:F-1:F-1:	C-4:	O-2:C-4:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	C(SO3)(F)3	F(CFFS)	S(OB[5x3,5x5,20x6])(CF3)(OPd)(O)	109.1567	0.955	3	109.1567	0.912	3	109.1567	0.912	3	109.0132	2.747	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(F)3	F(CFFS)	S(CBrS)(CF3)(O)2	C(SCOO)(F)3	F(CFFS)	S(CBrS)(CF3)(O)2	110.0152	0.663	5	110.0152	0.439	5	111.0067	1.247	17	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(F)3	F(CFFS)	S(CC[6a]S)(CF3)(O)2	C(SCOO)(F)3	F(CFFS)	S(CC[6a]S)(CF3)(O)2	111.3612	1.185	6	111.3612	1.404	6	111.0067	1.247	17	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(F)3	F(CFFS)	S(CP[5]C)(CF3)(O)2	C(SCOO)(F)3	F(CFFS)	S(CP[5]C)(CF3)(O)2	111.4785	0.913	6	111.4785	0.834	6	111.0067	1.247	17	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C[6]-3:C-4:O-1:O-1:	C(SC[6]OO)(F)3	F(CFFS)	S(C[6]C[6]2)(CF3)(O)2	C(SC[6]OO)(F)3	F(CFFS)	S(C[6]C[6]2)(CF3)(O)2	110.7153	3.280	3	110.7153	10.757	3	110.7153	10.757	3	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(F)3	F(CFFS)	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	C(SC[6a]OO)(F)3	F(CFFS)	S(C[6a]C[6,6a]C[6a])(CF3)(O)2	111.1673	1.140	3	111.1673	1.300	3	110.4504	1.618	12	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(F)3	F(CFFS)	S(C[6a]C[6a]2)(CF3)(O)2	C(SC[6a]OO)(F)3	F(CFFS)	S(C[6a]C[6a]2)(CF3)(O)2	110.2114	1.282	9	110.2114	1.643	9	110.4504	1.618	12	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NB[5]S)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NB[5]S)(CF3)(O)2	110.4477	2.794	6	110.4477	7.804	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[5a]C)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[5a]C)(CF3)(O)2	110.0440	0.431	3	110.0440	0.186	3	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]2)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]2)(CF3)(O)2	111.1320	0.688	6	111.1320	0.473	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]C)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]C)(CF3)(O)2	110.8163	1.287	18	110.8163	1.656	18	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]C[6])(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]C[6])(CF3)(O)2	110.2623	1.274	3	110.2623	1.622	3	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]H)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]H)(CF3)(O)2	110.4683	1.026	6	110.4683	1.053	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]Pd)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]Pd)(CF3)(O)2	111.1248	1.149	6	111.1248	1.321	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]Rh)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]Rh)(CF3)(O)2	111.2988	1.351	23	111.2988	1.826	23	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NC[6a]S)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NC[6a]S)(CF3)(O)2	109.5723	1.453	9	109.5723	2.110	9	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NIrC)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NIrC)(CF3)(O)2	111.0795	1.036	33	111.0795	1.073	33	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NNiC)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NNiC)(CF3)(O)2	110.9397	0.809	6	110.9397	0.655	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NPdH)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NPdH)(CF3)(O)2	111.2463	1.171	3	111.2463	1.372	3	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NRhC)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NRhC)(CF3)(O)2	111.3328	0.932	9	111.3328	0.869	9	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NRuC)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NRuC)(CF3)(O)2	111.7553	1.121	6	111.7553	1.256	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(NSbH)(CF3)(O)2	C(SNOO)(F)3	F(CFFS)	S(NSbH)(CF3)(O)2	111.2523	1.902	6	111.2523	3.617	6	110.9491	1.745	143	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(F)3	F(CFFS)	S(N[5]C[5,6]P[5])(CF3)(O)2	C(SN[5]OO)(F)3	F(CFFS)	S(N[5]C[5,6]P[5])(CF3)(O)2	110.6347	1.456	12	110.6347	2.120	12	110.5550	1.519	21	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(F)3	F(CFFS)	S(N[5]C[5,6a]C[5])(CF3)(O)2	C(SN[5]OO)(F)3	F(CFFS)	S(N[5]C[5,6a]C[5])(CF3)(O)2	110.3037	0.727	3	110.3037	0.529	3	110.5550	1.519	21	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(F)3	F(CFFS)	S(N[5]C[5]2)(CF3)(O)2	C(SN[5]OO)(F)3	F(CFFS)	S(N[5]C[5]2)(CF3)(O)2	110.5213	1.070	6	110.5213	1.145	6	110.5550	1.519	21	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(F)3	F(CFFS)	S(N[5a]C[5a]2)(CF3)(O)2	C(SN[5a]OO)(F)3	F(CFFS)	S(N[5a]C[5a]2)(CF3)(O)2	109.2220	1.013	3	109.2220	1.027	3	109.2220	1.027	3	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N[6,6]-3:C-4:O-1:O-1:	C(SN[6,6]OO)(F)3	F(CFFS)	S(N[6,6]C[6,6]2)(CF3)(O)2	C(SN[6,6]OO)(F)3	F(CFFS)	S(N[6,6]C[6,6]2)(CF3)(O)2	110.3358	0.168	5	110.3358	0.028	5	110.3358	0.028	5	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(SN[6]OO)(F)3	F(CFFS)	S(N[6]C[6]2)(CF3)(O)2	C(SN[6]OO)(F)3	F(CFFS)	S(N[6]C[6]2)(CF3)(O)2	110.1021	0.732	29	110.1021	0.536	29	110.1021	0.536	29	110.7483	1.652	233	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	3:4:2:1:	S-4:F-1:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(SC[6a]NO)(F)2(H)	F(CFHS)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	F(CFHS)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	107.9015	1.406	2	107.9015	1.978	2	107.9015	1.978	2	107.9015	1.978	2	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:1:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-1:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(O)3	C(SO3)(F)3	F(CFFS)	S(CF3)(O)3	111.5630	1.735	9524	111.5630	3.011	9524	111.5630	3.011	9524	111.5630	3.011	9524	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:F-1:F-1:	C(SFFN)(F)3	F(CFFS)	S(CF3)(NC)(F)2	C(SFFN)(F)3	F(CFFS)	S(CF3)(NC)(F)2	110.9363	3.989	12	110.9363	15.910	12	110.9363	15.910	12	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NAs)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NAs)(O)2	111.4997	1.939	3	111.4997	3.761	3	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NBr)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NBr)(O)2	110.1723	0.462	3	110.1723	0.214	3	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NC)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NC)(O)2	110.6548	1.074	18	110.6548	1.154	18	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NI)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NI)(O)2	110.6458	0.799	6	110.6458	0.638	6	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NN)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NN)(O)2	109.9107	1.095	3	109.9107	1.199	3	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NP)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NP)(O)2	111.0252	0.988	15	111.0252	0.976	15	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NS)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NS)(O)2	110.5994	1.466	1384	110.5994	2.150	1384	110.6043	2.116	1432	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OB)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OB)(O)2	110.5310	1.273	24	110.5310	1.621	24	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OBi)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OBi)(O)2	111.2317	0.269	3	111.2317	0.072	3	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OC)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OC)(O)2	109.6546	1.359	57	109.6546	1.847	57	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OCa)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OCa)(O)2	111.1602	0.769	6	111.1602	0.591	6	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OCo)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OCo)(O)2	111.4321	1.041	42	111.4321	1.083	42	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OCr)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OCr)(O)2	111.1685	0.521	6	111.1685	0.271	6	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OCu)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OCu)(O)2	110.8873	0.736	15	110.8873	0.541	15	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OFe)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OFe)(O)2	111.1877	1.005	366	111.1877	1.009	366	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OGa)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OGa)(O)2	110.3143	0.930	6	110.3143	0.865	6	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OH)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OH)(O)2	110.4196	2.684	21	110.4196	7.206	21	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OIr)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OIr)(O)2	111.0727	1.175	45	111.0727	1.380	45	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OLi)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OLi)(O)2	111.1220	0.697	6	111.1220	0.486	6	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OMn)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OMn)(O)2	110.7401	1.798	95	110.7401	3.234	95	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OMo)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OMo)(O)2	110.5951	1.201	41	110.5951	1.441	41	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(ONi)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(ONi)(O)2	111.1103	1.069	12	111.1103	1.142	12	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OOs)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OOs)(O)2	111.4659	2.368	9	111.4659	5.606	9	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OP)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OP)(O)2	109.7530	1.889	3	109.7530	3.569	3	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OPd)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OPd)(O)2	111.0059	1.214	91	111.0059	1.473	91	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OPt)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OPt)(O)2	111.2642	0.880	6	111.2642	0.774	6	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(ORe)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(ORe)(O)2	111.4112	1.381	12	111.4112	1.907	12	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(ORh)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(ORh)(O)2	111.4598	0.872	15	111.4598	0.760	15	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(ORu)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(ORu)(O)2	111.1546	0.804	62	111.1546	0.646	62	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OSb)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OSb)(O)2	110.8049	1.139	15	110.8049	1.297	15	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OSi)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OSi)(O)2	110.1226	1.369	18	110.1226	1.875	18	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OSn)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OSn)(O)2	110.8499	0.925	42	110.8499	0.855	42	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OW)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OW)(O)2	111.0965	1.056	15	111.0965	1.115	15	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OZn)(O)2	C(SO3)(F)3	F(CFFS)	S(CF3)(OZn)(O)2	111.2760	1.041	3	111.2760	1.083	3	110.9506	1.637	1036	110.7506	2.005	2480	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OCu)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OCu)(NS)(O)	110.4283	0.547	6	110.4283	0.300	6	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OIr)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OIr)(NS)(O)	110.7617	1.685	3	110.7617	2.840	3	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OLi)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OLi)(NS)(O)	110.2407	1.058	9	110.2407	1.120	9	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OMg)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OMg)(NS)(O)	110.3712	1.132	12	110.3712	1.280	12	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OMn)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OMn)(NS)(O)	109.8823	0.566	3	109.8823	0.321	3	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OPt)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OPt)(NS)(O)	111.0290	1.141	3	111.0290	1.301	3	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:N-2:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(OSm)(NS)(O)	C(SNOO)(F)3	F(CFFS)	S(CF3)(OSm)(NS)(O)	109.8344	0.637	9	109.8344	0.405	9	110.2827	0.945	45	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OIr)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(OIr)2(O)	110.5750	1.338	3	110.5750	1.791	3	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OMn)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(OMn)2(O)	110.3897	0.733	3	110.3897	0.538	3	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OMo)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(OMo)2(O)	110.7558	0.907	6	110.7558	0.823	6	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OPd)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(OPd)2(O)	110.7957	0.542	3	110.7957	0.294	3	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(ORh)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(ORh)2(O)	111.3163	0.490	3	111.3163	0.241	3	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(ORu)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(ORu)2(O)	111.0163	2.066	3	111.0163	4.267	3	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:2:2:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(SO3)(F)3	F(CFFS)	S(CF3)(OSi)2(O)	C(SO3)(F)3	F(CFFS)	S(CF3)(OSi)2(O)	108.5843	1.688	3	108.5843	2.848	3	110.5236	1.677	24	110.3665	1.192	69	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:3:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:O-1:	C(SCOO)(F)3	F(CFFS)	S(CF3)(CCS)(O)2	C(SCOO)(F)3	F(CFFS)	S(CF3)(CCS)(O)2	110.7108	1.002	158	110.7108	1.003	158	110.7266	0.986	164	110.6563	1.102	209	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:3:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:C-3:O-1:O-1:	C(SCOO)(F)3	F(CFFS)	S(CF3)(CHS)(O)2	C(SCOO)(F)3	F(CFFS)	S(CF3)(CHS)(O)2	111.1422	0.645	6	111.1422	0.415	6	110.7266	0.986	164	110.6563	1.102	209	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:3:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NCC)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NCC)(O)2	110.6395	0.870	12	110.6395	0.757	12	110.4002	1.475	45	110.6563	1.102	209	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:3:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NCH)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NCH)(O)2	110.6318	1.081	24	110.6318	1.168	24	110.4002	1.475	45	110.6563	1.102	209	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:3:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NFS)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NFS)(O)2	109.4008	1.487	6	109.4008	2.211	6	110.4002	1.475	45	110.6563	1.102	209	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:3:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(F)3	F(CFFS)	S(CF3)(NHS)(O)2	C(SNOO)(F)3	F(CFFS)	S(CF3)(NHS)(O)2	109.5887	2.087	3	109.5887	4.357	3	110.4002	1.475	45	110.6563	1.102	209	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(F)3	F(CFFS)	S(CCHS)(CF3)(O)2	C(SCOO)(F)3	F(CFFS)	S(CCHS)(CF3)(O)2	109.2832	1.628	36	109.2832	2.650	36	109.2832	2.650	36	109.5101	3.964	49	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C[4]-4:C-4:O-1:O-1:	C(SC[4]OO)(F)3	F(CFFS)	S(C[4]C[6a]C[4]2)(CF3)(O)2	C(SC[4]OO)(F)3	F(CFFS)	S(C[4]C[6a]C[4]2)(CF3)(O)2	110.0557	3.300	3	110.0557	10.891	3	110.0557	10.891	3	109.5101	3.964	49	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C[5]-4:C-4:O-1:O-1:	C(SC[5]OO)(F)3	F(CFFS)	S(C[5]C[5]2Fe)(CF3)(O)2	C(SC[5]OO)(F)3	F(CFFS)	S(C[5]C[5]2Fe)(CF3)(O)2	110.5307	0.878	3	110.5307	0.770	3	110.5307	0.770	3	109.5101	3.964	49	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:4:1:1:	S-4:F-1:F-1:F-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(SC[6]OO)(F)3	F(CFFS)	S(C[6]C[6]2S)(CF3)(O)2	C(SC[6]OO)(F)3	F(CFFS)	S(C[6]C[6]2S)(CF3)(O)2	109.8540	3.624	6	109.8540	13.132	6	109.8540	13.132	6	109.5101	3.964	49	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:1:1:1:	4:	4:4:1:1:	S-4:F-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(F)(H)2	F(CHHS)	S(CCHH)(CFHH)(O)2	C(SCOO)(F)(H)2	F(CHHS)	S(CCHH)(CFHH)(O)2	110.9180	0.000	1	110.9180	0.000	1	110.9180	0.000	1	109.5101	3.964	49	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:2:1:1:	4:	3:4:1:1:	S-4:C-2:F-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CC)(F)(H)	F(CCHS)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(SC[5a]OO)(CC)(F)(H)	F(CCHS)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	106.6850	0.000	1	106.6850	0.000	1	106.6850	0.000	1	106.6850	0.000	1	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	2:4:1:1:	C-4:S-4:F-1:F-1:	C-4:	N-2:C-4:O-1:O-1:	C(CCFF)(SNOO)(F)2	F(CCFS)	S(NC[6a])(CCFF)(O)2	C(CCFF)(SNOO)(F)2	F(CCFS)	S(NC[6a])(CCFF)(O)2	109.0105	0.023	2	109.0105	0.001	2	109.0105	0.001	2	108.0457	3.459	4	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	2:4:1:1:	C-4:S-4:F-1:F-1:	C-4:	O-2:C-4:O-1:O-1:	C(CCFF)(SO3)(F)2	F(CCFS)	S(OC[6a])(CCFF)(O)2	C(CCFF)(SO3)(F)2	F(CCFS)	S(OC[6a])(CCFF)(O)2	107.0810	2.580	2	107.0810	6.654	2	107.0810	6.654	2	108.0457	3.459	4	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:F-1:F-1:	C-4:	C-3:C-4:O-1:O-1:	C(CCFF)(SCOO)(F)2	F(CCFS)	S(CC[5]C)(CCFF)(O)2	C(CCFF)(SCOO)(F)2	F(CCFS)	S(CC[5]C)(CCFF)(O)2	108.0945	0.260	2	108.0945	0.067	2	108.0945	0.067	2	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:F-1:F-1:	C-4:	C[6a]-3:C-4:N-1:O-1:	C(CC[6a]CO)(SC[6a]NO)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)(N)(O)	C(CC[6a]CO)(SC[6a]NO)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)(N)(O)	105.4025	0.903	2	105.4025	0.815	2	105.4025	0.815	2	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(F)(H)	F(CCHS)	S(C[6a]C[6a]2)(CCFH)(O)2	C(CC[6a]CH)(SC[6a]OO)(F)(H)	F(CCHS)	S(C[6a]C[6a]2)(CCFH)(O)2	106.0410	0.000	1	106.0410	0.000	1	106.0410	0.000	1	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	C[3]-4:S-4:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	F(CC[3]FS)	S(C[6a]C[6a]2)(CC[3]FF)(O)2	C(C[3]C[3]N[3]H)(SC[6a]OO)(F)2	F(CC[3]FS)	S(C[6a]C[6a]2)(CC[3]FF)(O)2	106.8615	0.575	2	106.8615	0.330	2	106.8615	0.330	2	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	F(CC[5]FS)	S(C[6a]C[6a]2)(CC[5]FF)(O)2	C(C[5]C[5,6a]C[6a]N[5])(SC[6a]OO)(F)2	F(CC[5]FS)	S(C[6a]C[6a]2)(CC[5]FF)(O)2	104.3045	2.736	2	104.3045	7.485	2	104.3045	7.485	2	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:F-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	F(CC[5]HS)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	F(CC[5]HS)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	106.3020	0.000	1	106.3020	0.000	1	106.3020	0.000	1	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:F-1:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHN)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)(O)2	C(SC[6a]OO)(CCHN)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)(O)2	106.5733	2.144	6	106.5733	4.596	6	106.5733	4.596	6	106.3193	3.255	16	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:2:1:	C-4:S-4:F-1:F-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(CC[6a]HO)(SC[6a]NO)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	C(CC[6a]HO)(SC[6a]NO)(F)2	F(CCFS)	S(C[6a]C[6a]2)(CCFF)(NH)(O)	107.3710	0.134	2	107.3710	0.018	2	107.3710	0.018	2	105.3524	3.868	5	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:2:1:	C-4:S-4:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(CC[6a]HH)(SC[6a]NO)(F)(H)	F(CCHS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	F(CCHS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	102.8910	0.000	1	102.8910	0.000	1	102.8910	0.000	1	105.3524	3.868	5	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	3:4:2:1:	S-4:C-4:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(SC[6a]NO)(CH3)(F)(H)	F(CCHS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	F(CCHS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	104.5645	0.074	2	104.5645	0.006	2	104.5645	0.006	2	105.3524	3.868	5	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:F-1:F-1:	C-4:	C-4:O-1:O-1:O-1:	C(CCFF)(SO3)(F)2	F(CCFS)	S(CCFF)(O)3	C(CCFF)(SO3)(F)2	F(CCFS)	S(CCFF)(O)3	108.2395	0.531	4	108.2395	0.282	4	108.3200	0.928	8	107.9428	1.064	12	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:F-1:F-1:	C-4:	C-4:O-1:O-1:O-1:	C(CFFH)(SO3)(F)2	F(CCFS)	S(CCFF)(O)3	C(CFFH)(SO3)(F)2	F(CCFS)	S(CCFF)(O)3	109.0515	1.098	2	109.0515	1.206	2	108.3200	0.928	8	107.9428	1.064	12	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:F-1:F-1:	C-4:	C-4:O-1:O-1:O-1:	C(CHHS)(SO3)(F)2	F(CCFS)	S(CCFF)(O)3	C(CHHS)(SO3)(F)2	F(CCFS)	S(CCFF)(O)3	107.7495	1.643	2	107.7495	2.698	2	108.3200	0.928	8	107.9428	1.064	12	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:1:1:1:	S-4:C-4:F-1:F-1:	C-4:	C-4:Cl-1:O-1:O-1:	C(SClOO)(CCFF)(F)2	F(CCFS)	S(CCFF)(Cl)(O)2	C(SClOO)(CCFF)(F)2	F(CCFS)	S(CCFF)(Cl)(O)2	107.1882	0.772	4	107.1882	0.596	4	107.1882	0.596	4	107.9428	1.064	12	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:2:1:1:	S-4:C-4:F-1:F-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(CF3)(F)2	F(CCFS)	S(CCFF)(NS)(O)2	C(SNOO)(CF3)(F)2	F(CCFS)	S(CCFF)(NS)(O)2	109.0960	0.495	4	109.0960	0.245	4	109.0960	0.245	4	109.0960	0.245	4	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:3:1:1:	C-4:S-4:F-1:F-1:	C-4:	C-4:C-3:O-1:O-1:	C(CCFF)(SCOO)(F)2	F(CCFS)	S(CCFF)(CBrS)(O)2	C(CCFF)(SCOO)(F)2	F(CCFS)	S(CCFF)(CBrS)(O)2	109.2575	0.302	4	109.2575	0.091	4	109.2575	0.091	4	108.3852	2.148	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:1:1:	4:	4:3:1:1:	S-4:P-4:F-1:F-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(PO3)(F)2	F(CFPS)	S(CFFP)(NHH)(O)2	C(SNOO)(PO3)(F)2	F(CFPS)	S(CFFP)(NHH)(O)2	106.6405	1.155	2	106.6405	1.333	2	106.6405	1.333	2	108.3852	2.148	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:3:1:	4:	3:4:1:1:	C-4:S-4:C-3:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	F(CCCS)	S(C[6a]C[6a]2)(CCCF)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	F(CCCS)	S(C[6a]C[6a]2)(CCCF)(O)2	105.0080	0.000	1	105.0080	0.000	1	105.0080	0.000	1	105.2358	0.072	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:3:1:	4:	3:4:1:1:	C[5]-4:S-4:N-3:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	F(CC[5]NS)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	F(CC[5]NS)	S(C[6a]C[6a]2)(CC[5]FN)(O)2	105.5930	0.000	1	105.5930	0.000	1	105.5930	0.000	1	105.2358	0.072	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:3:1:	4:	3:4:1:1:	S-4:S-4:C-3:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[6a]C)(F)	F(CCSS)	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	F(CCSS)	S(C[6a]C[6a]2)(CCFS)(O)2	105.2035	0.243	4	105.2035	0.059	4	105.2035	0.059	4	105.2358	0.072	6	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:S-4:F-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)2(F)	F(CCSS)	S(C[6a]C[6a]2)(CCFS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(F)	F(CCSS)	S(C[6a]C[6a]2)(CCFS)(O)2	104.2475	0.272	2	104.2475	0.074	2	104.2475	0.074	2	104.2475	0.074	2	111.2964	3.022	12983	111.2964	3.022	12983
490	830	952	0:SP3_SP-NON_SP3	C	F	S	6:4:1:1:	4:	4:1:1:1:	S-6:S-4:F-1:F-1:	C-4:	C-4:O-1:O-1:O-1:	C(SF5)(SO3)(F)2	F(CFSS)	S(CFFS)(O)3	C(SF5)(SO3)(F)2	F(CFSS)	S(CFFS)(O)3	109.4225	0.961	2	109.4225	0.923	2	109.4225	0.923	2	109.4225	0.923	2	111.2964	3.022	12983	111.2964	3.022	12983
490	830	953	0:SP3_SP-NON_SP-NON	C	F	I	2:1:1:1:	4:	3:4:	I-2:F-1:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(IC[6a])(F)3	F(CFFI)	I(C[6a]C[6a]2)(CF3)	C(IC[6a])(F)3	F(CFFI)	I(C[6a]C[6a]2)(CF3)	110.3746	1.794	18	110.3746	3.219	18	110.3746	3.219	18	110.3746	3.219	18	110.1355	3.180	22	110.1355	3.180	22
490	830	953	0:SP3_SP-NON_SP-NON	C	F	I	2:4:1:1:	4:	3:4:	I-2:C-4:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(IC[6a])(CCFF)(F)2	F(CCFI)	I(C[6a]C[6a]2)(CCFF)	C(IC[6a])(CCFF)(F)2	F(CCFI)	I(C[6a]C[6a]2)(CCFF)	109.1745	2.396	2	109.1745	5.743	2	109.0595	2.132	4	109.0595	2.132	4	110.1355	3.180	22	110.1355	3.180	22
490	830	953	0:SP3_SP-NON_SP-NON	C	F	I	2:4:1:1:	4:	3:4:	I-2:C-4:F-1:F-1:	C-4:	C[6a]-3:C-4:	C(IC[6a])(CFFO)(F)2	F(CCFI)	I(C[6a]C[6a]2)(CCFF)	C(IC[6a])(CFFO)(F)2	F(CCFI)	I(C[6a]C[6a]2)(CCFF)	108.9445	0.776	2	108.9445	0.602	2	109.0595	2.132	4	109.0595	2.132	4	110.1355	3.180	22	110.1355	3.180	22
490	830	955	0:SP3_SP-NON_SP3	C	F	P[5]	4:1:1:1:	4:	3:4:4:1:	P[5]-4:F-1:F-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:O-1:	C(P[5]C[5,6a]C[5]O)(F)2(H)	F(CP[5]FH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CFFH)(O)	C(P[5]C[5,6a]C[5]O)(F)2(H)	F(CP[5]FH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CFFH)(O){1|H<1>,6|C<3>}	108.7145	2.441	4	108.7145	5.959	4	108.7145	5.959	4	108.7145	5.959	4	107.8448	3.290	9	107.8448	3.290	9
490	830	955	0:SP3_SP-NON_SP3	C	F	P[5]	4:3:1:1:	4:	3:4:2:1:	P[5]-4:C[6a]-3:F-1:H-1:	C-4:	N[5]-3:C-4:O[5]-2:O-1:	C(P[5]N[5]O[5]O)(C[6a]C[6a]2)(F)(H)	F(CC[6a]P[5]H)	P[5](N[5]C[5]C)(CC[6a]FH)(O[5]C[5])(O)	C(P[5]N[5]O[5]O)(C[6a]C[6a]2)(F)(H)	F(CC[6a]P[5]H)	P[5](N[5]C[5]C)(CC[6a]FH)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	107.1490	0.865	5	107.1490	0.749	5	107.1490	0.749	5	107.1490	0.749	5	107.8448	3.290	9	107.8448	3.290	9
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:1:1:1:	4:	4:3:1:	N-3:F-1:F-1:F-1:	C-4:	C-4:C-3:H-1:	C(NCH)(F)3	F(CFFN)	N(CF3)(CHO)(H)	C(NCH)(F)3	F(CFFN)	N(CF3)(CHO)(H)	111.8183	2.202	3	111.8183	4.849	3	111.8183	4.849	3	111.8183	4.849	3	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:3:1:1:	4:	4:3:3:	C-3:N-3:F-1:F-1:	C-4:	C-4:C-3:N-3:	C(CC[6a]O)(NCN)(F)2	F(CCFN)	N(CCFF)(COO)(NCH)	C(CC[6a]O)(NCN)(F)2	F(CCFN)	N(CCFF)(COO)(NCH)	109.2215	1.595	2	109.2215	2.543	2	109.2215	2.543	2	109.2215	2.543	2	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:3:3:1:	4:	3:3:4:	C-3:N-3:C-3:F-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	107.6830	0.000	1	107.6830	0.000	1	107.6830	0.000	1	107.6830	0.000	1	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:3:3:1:	4:	4:1:1:	C[5]-3:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[5]N[5]2)(NOO)2(F)	F(CC[5]NN)	N(CC[5]FN)(O)2	C(C[5]N[5]2)(NOO)2(F)	F(CC[5]NN)	N(CC[5]FN)(O)2	107.0597	1.104	6	107.0597	1.219	6	107.0597	1.219	6	107.0824	2.286	16	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:3:3:1:	4:	4:1:1:	C[5a]-3:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(F)	F(CC[5a]NN)	N(CC[5a]FN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(F)	F(CC[5a]NN)	N(CC[5a]FN)(O)2	107.8125	0.928	2	107.8125	0.862	2	107.9175	0.170	8	107.0824	2.286	16	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:3:3:1:	4:	4:1:1:	C[5a]-3:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]2)(NOO)2(F)	F(CC[5a]NN)	N(CC[5a]FN)(O)2	C(C[5a]N[5a]2)(NOO)2(F)	F(CC[5a]NN)	N(CC[5a]FN)(O)2	107.9525	0.244	6	107.9525	0.059	6	107.9175	0.170	8	107.0824	2.286	16	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:3:3:1:	4:	4:1:1:	C[6a]-3:C-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CNO)(NOO)(F)	F(CC[6a]CN)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CNO)(NOO)(F)	F(CC[6a]CN)	N(CC[6a]CF)(O)2	103.8100	0.014	2	103.8100	0.000	2	103.8100	0.000	2	107.0824	2.286	16	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	F(CC[6a]CN)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(NOO)(F)	F(CC[6a]CN)	N(CC[6a]CF)(O)2	104.6160	0.000	1	104.6160	0.000	1	104.6027	0.029	3	104.6027	0.029	3	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	F(CC[6a]CN)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CC[6a]HN)(NOO)(F)	F(CC[6a]CN)	N(CC[6a]CF)(O)2	104.5960	0.240	2	104.5960	0.058	2	104.6027	0.029	3	104.6027	0.029	3	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:F-1:F-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	F(CC[5]FN)	N(CC[5]FF)(O)2	C(C[5]C[5,6a]C[5]O)(NOO)(F)2	F(CC[5]FN)	N(CC[5]FF)(O)2	106.6005	0.062	2	106.6005	0.004	2	106.6005	0.004	2	106.6005	0.004	2	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CH)(COO)(NOO)(F)	F(CCCN)	N(CCCF)(O)2	C(CC[6a]CH)(COO)(NOO)(F)	F(CCCN)	N(CCCF)(O)2	106.9080	0.000	1	106.9080	0.000	1	106.9080	0.000	1	107.3191	0.250	33	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:3:3:1:	4:	4:1:1:	C-4:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(CHHN)(NOO)2(F)	F(CCNN)	N(CCFN)(O)2	C(CHHN)(NOO)2(F)	F(CCNN)	N(CCFN)(O)2	107.1347	0.438	6	107.1347	0.192	6	107.2896	0.257	28	107.3191	0.250	33	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:3:3:1:	4:	4:1:1:	C-4:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(CHHO)(NOO)2(F)	F(CCNN)	N(CCFN)(O)2	C(CHHO)(NOO)2(F)	F(CCNN)	N(CCFN)(O)2	107.4711	0.356	12	107.4711	0.127	12	107.2896	0.257	28	107.3191	0.250	33	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:3:3:1:	4:	4:1:1:	C-4:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(CN[5a]HH)(NOO)2(F)	F(CCNN)	N(CCFN)(O)2	C(CN[5a]HH)(NOO)2(F)	F(CCNN)	N(CCFN)(O)2	107.1648	0.658	10	107.1648	0.433	10	107.2896	0.257	28	107.3191	0.250	33	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:3:3:1:	4:	4:1:1:	C[5]-4:N-3:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]O[5]H)(NOO)2(F)	F(CC[5]NN)	N(CC[5]FN)(O)2	C(C[5]C[5]O[5]H)(NOO)2(F)	F(CC[5]NN)	N(CC[5]FN)(O)2	107.6285	0.395	4	107.6285	0.156	4	107.6285	0.156	4	107.3191	0.250	33	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP2	C	F	N	4:4:3:1:	4:	4:1:1:	C[5]-4:S-4:N-3:F-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	F(CC[5]NS)	N(CC[5]FS)(O)2	C(C[5]C[5,6a]C[5]N)(SC[6a]OO)(NOO)(F)	F(CC[5]NS)	N(CC[5]FS)(O)2	106.2070	0.000	1	106.2070	0.000	1	106.2070	0.000	1	106.2070	0.000	1	107.3712	2.464	61	107.3712	2.464	61
490	830	956	0:SP3_SP-NON_SP3	C	F	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:F-1:F-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(F)2	F(CFNN)	N(CFFN)(CH3)2	C(NCC)2(F)2	F(CFNN)	N(CFFN)(CH3)2	109.9550	3.445	2	109.9550	11.868	2	109.9550	11.868	2	109.9550	11.868	2	109.7497	6.061	3	109.7497	6.061	3
490	830	956	0:SP3_SP-NON_SP3	C	F	N	3:3:3:1:	4:	3:3:4:	C-3:N-3:C-3:F-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	F(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	109.3390	0.000	1	109.3390	0.000	1	109.3390	0.000	1	109.3390	0.000	1	109.7497	6.061	3	109.7497	6.061	3
490	830	959	0:SP3_SP-NON_SP3	C	F	S[5]	4:1:1:1:	4:	3:2:4:1:	S[5]-4:F-1:F-1:F-1:	C-4:	C[5,6a]-3:N[5]-2:C-4:O-1:	C(S[5]C[5,6a]N[5]O)(F)3	F(CS[5]FF)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	F(CS[5]FF)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CF3)(O){1|H<1>,3|C<3>}	110.0347	0.976	3	110.0347	0.952	3	110.1663	1.781	6	110.1663	1.781	6	110.1663	1.781	6	110.1663	1.781	6
490	830	959	0:SP3_SP-NON_SP3	C	F	S[5]	4:1:1:1:	4:	3:2:4:1:	S[5]-4:F-1:F-1:F-1:	C-4:	C[5,6a]-3:N[5]-2:C-4:O-1:	C(S[5]C[5,6a]N[5]O)(F)3	F(CS[5]FF)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O)	C(S[5]C[5,6a]N[5]O)(F)3	F(CS[5]FF)	S[5](C[5,6a]C[5,6a]C[6a])(N[5]I[5])(CF3)(O){1|H<1>,2|C<3>}	110.2980	1.857	3	110.2980	3.449	3	110.1663	1.781	6	110.1663	1.781	6	110.1663	1.781	6	110.1663	1.781	6
490	830	961	0:SP3_SP-NON_SP3	C	F	S[6]	4:1:1:1:	4:	3:2:4:1:	S[6]-4:F-1:F-1:F-1:	C-4:	C[6,6a]-3:N[6]-2:C-4:O-1:	C(S[6]C[6,6a]N[6]O)(F)3	F(CS[6]FF)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O)	C(S[6]C[6,6a]N[6]O)(F)3	F(CS[6]FF)	S[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(CF3)(O){1|H<1>,4|C<3>}	110.1800	1.276	3	110.1800	1.628	3	110.1800	1.628	3	110.1800	1.628	3	110.1800	1.628	3	110.1800	1.628	3
490	830	971	0:SP3_SP-NON_SP-NON	C	F	I	3:1:1:1:	4:	4:1:1:	I-3:F-1:F-1:F-1:	C-4:	C-4:Cl-1:Cl-1:	C(ICl2)(F)3	F(CFFI)	I(CF3)(Cl)2	C(ICl2)(F)3	F(CFFI)	I(CF3)(Cl)2	108.8415	1.381	2	108.8415	1.907	2	108.8415	1.907	2	109.4622	1.402	4	109.4622	1.402	4	109.4622	1.402	4
490	830	971	0:SP3_SP-NON_SP-NON	C	F	I	3:1:1:1:	4:	4:1:1:	I-3:F-1:F-1:F-1:	C-4:	C-4:Cl-1:F-1:	C(IClF)(F)3	F(CFFI)	I(CF3)(Cl)(F)	C(IClF)(F)3	F(CFFI)	I(CF3)(Cl)(F)	110.0830	0.871	2	110.0830	0.759	2	110.0830	0.759	2	109.4622	1.402	4	109.4622	1.402	4	109.4622	1.402	4
490	830	983	0:SP3_SP-NON_SP1	C	F	C	2:1:1:1:	4:	4:2:	C-2:F-1:F-1:F-1:	C-4:	C-4:C-2:	C(CC)(F)3	F(CCFF)	C(CF3)(CHg)	C(CC)(F)3	F(CCFF)	C(CF3)(CHg)	112.7080	0.210	3	112.7080	0.044	3	112.7080	0.044	3	112.7080	0.044	3	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	2:2:2:1:	4:	4:2:	C-2:C-2:C-2:F-1:	C-4:	C-4:C-2:	C(CC)3(F)	F(CC3)	C(CCCF)(CC)	C(CC)3(F)	F(CC3)	C(CCCF)(CC)	105.3450	1.355	2	105.3450	1.836	2	105.3450	1.836	2	105.3450	1.836	2	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	2:2:2:1:	4:	4:3:	C-2:C-2:C-2:F-1:	C-4:	C-4:C-3:	C(CC)3(F)	F(CC3)	C(CCCF)(CClC)	C(CC)3(F)	F(CC3)	C(CCCF)(CClC)	104.8340	0.000	1	104.8340	0.000	1	104.8340	0.000	1	104.8340	0.000	1	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	3:3:2:1:	4:	4:1:	C[6a]-3:C-3:C-2:F-1:	C-4:	C-4:N-1:	C(C[6a]C[6a]2)(COO)(CN)(F)	F(CC[6a]CC)	C(CC[6a]CF)(N)	C(C[6a]C[6a]2)(COO)(CN)(F)	F(CC[6a]CC)	C(CC[6a]CF)(N)	105.8360	0.000	1	105.8360	0.000	1	105.8360	0.000	1	105.8360	0.000	1	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	4:2:1:1:	4:	4:1:	C-4:C-2:F-1:F-1:	C-4:	C-4:N-1:	C(CCFF)(CN)(F)2	F(CCCF)	C(CCFF)(N)	C(CCFF)(CN)(F)2	F(CCCF)	C(CCFF)(N)	109.1095	0.104	2	109.1095	0.011	2	109.1095	0.011	2	108.2173	2.393	3	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	4:2:1:1:	4:	4:1:	C-4:C-2:F-1:H-1:	C-4:	C-4:N-1:	C(CCHH)(CN)(F)(H)	F(CCCH)	C(CCFH)(N)	C(CCHH)(CN)(F)(H)	F(CCCH)	C(CCFH)(N)	106.4330	0.000	1	106.4330	0.000	1	106.4330	0.000	1	108.2173	2.393	3	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	4:2:1:1:	4:	4:2:	C-4:C-2:F-1:F-1:	C-4:	C-4:C-2:	C(CCCH)(CC)(F)2	F(CCCF)	C(CCFF)(CC)	C(CCCH)(CC)(F)2	F(CCCF)	C(CCFF)(CC)	110.6335	1.079	4	110.6335	1.164	4	110.6335	1.164	4	110.8380	0.825	7	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	4:2:1:1:	4:	4:2:	P-4:C-2:F-1:F-1:	C-4:	C-4:C-2:	C(PO3)(CC)(F)2	F(CCFP)	C(CFFP)(CC)	C(PO3)(CC)(F)2	F(CCFP)	C(CFFP)(CC)	110.9595	0.965	2	110.9595	0.932	2	110.9595	0.932	2	110.8380	0.825	7	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	4:2:1:1:	4:	4:2:	S-4:C-2:F-1:H-1:	C-4:	C-4:C-2:	C(SC[5a]OO)(CC)(F)(H)	F(CCHS)	C(CFHS)(CSi)	C(SC[5a]OO)(CC)(F)(H)	F(CCHS)	C(CFHS)(CSi)	111.4130	0.000	1	111.4130	0.000	1	111.4130	0.000	1	110.8380	0.825	7	109.3325	7.737	18	109.3325	7.737	18
490	830	983	0:SP3_SP-NON_SP1	C	F	C	4:4:2:1:	4:	4:2:	C-4:C-4:C-2:F-1:	C-4:	C-4:C-2:	C(CC[6a]HH)(CCHH)(CC)(F)	F(CC3)	C(CCCF)(CC)	C(CC[6a]HH)(CCHH)(CC)(F)	F(CC3)	C(CCCF)(CC)	107.9830	0.000	1	107.9830	0.000	1	107.9830	0.000	1	107.9830	0.000	1	109.3325	7.737	18	109.3325	7.737	18
490	830	992	0:SP3_SP-NON_SP3	C	F	P	3:3:4:1:	4:	4:4:2:1:	C[6a]-3:C[6a]-3:P-4:F-1:	C-4:	C-4:C-4:O-2:O-1:	C(C[6a]C[6a]2)2(PCOO)(F)	F(CC[6a]2P)	P(CC[6a]2F)2(OC)(O)	C(C[6a]C[6a]2)2(PCOO)(F)	F(CC[6a]2P)	P(CC[6a]2F)2(OC)(O)	100.3355	0.149	2	100.3355	0.022	2	100.3355	0.022	2	100.3355	0.022	2	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	3:4:1:1:	4:	3:3:3:4:	C[6a]-3:P-4:F-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(PC[6a]3)(F)(H)	F(CC[6a]HP)	P(C[6a]C[6a]2)3(CC[6a]FH)	C(C[6a]C[6a]2)(PC[6a]3)(F)(H)	F(CC[6a]HP)	P(C[6a]C[6a]2)3(CC[6a]FH)	105.7590	0.000	1	105.7590	0.000	1	105.7590	0.000	1	105.7590	0.000	1	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	3:4:3:1:	4:	3:3:4:1:	C[6a]-3:P-4:C-3:F-1:	C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	F(CC[6a]CP)	P(C[6a]C[6a]2)2(CC[6a]CF)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(CC[6a]O)(F)	F(CC[6a]CP)	P(C[6a]C[6a]2)2(CC[6a]CF)(O)	105.3950	0.471	7	105.3950	0.222	7	105.3950	0.222	7	105.3950	0.222	7	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	3:3:3:4:	P-4:F-1:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(PC[6a]3)(F)3	F(CFFP)	P(C[6a]C[6a]2)3(CF3)	C(PC[6a]3)(F)3	F(CFFP)	P(C[6a]C[6a]2)3(CF3)	110.8923	0.659	6	110.8923	0.434	6	110.8923	0.434	6	110.6863	1.150	8	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	3:3:3:4:	P-4:F-1:F-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(PC[6a]3)(F)2(H)	F(CFHP)	P(C[6a]C[6a]2)3(CFFH)	C(PC[6a]3)(F)2(H)	F(CFHP)	P(C[6a]C[6a]2)3(CFFH)	110.0680	2.205	2	110.0680	4.861	2	110.0680	4.861	2	110.6863	1.150	8	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	3:3:4:1:	P-4:Br-1:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)(Br)(F)2	F(CBrFP)	P(C[6a]C[6a]2)2(CBrFF)(S)	C(PC[6a]2S)(Br)(F)2	F(CBrFP)	P(C[6a]C[6a]2)2(CBrFF)(S)	110.2255	1.968	2	110.2255	3.873	2	110.2255	3.873	2	109.6325	1.071	6	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	3:3:4:1:	P-4:F-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(F)(H)2	F(CHHP)	P(C[6a]C[6a]2)2(CFHH)(O)	C(PC[6a]2O)(F)(H)2	F(CHHP)	P(C[6a]C[6a]2)2(CFHH)(O)	109.3360	0.377	4	109.3360	0.142	4	109.3360	0.142	4	109.6325	1.071	6	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	4:3:3:3:	P-4:F-1:H-1:H-1:	C-4:	C-4:N-3:N-3:N-3:	C(PN3)(F)(H)2	F(CHHP)	P(CFHH)(NCC)3	C(PN3)(F)(H)2	F(CHHP)	P(CFHH)(NCC)3	112.6065	0.200	2	112.6065	0.040	2	112.6065	0.040	2	112.6065	0.040	2	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	4:4:4:4:	P-4:F-1:F-1:F-1:	C-4:	C-4:C-4:C-4:C-4:	C(PC3)(F)3	F(CFFP)	P(CF3)3(CH3)	C(PC3)(F)3	F(CFFP)	P(CF3)3(CH3)	109.2841	0.479	8	109.2841	0.229	8	109.2841	0.229	8	108.4704	3.755	10	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	4:4:4:4:	P-4:F-1:H-1:H-1:	C-4:	C-4:C-4:C-4:C-4:	C(PC3)(F)(H)2	F(CHHP)	P(CCHH)3(CFHH)	C(PC3)(F)(H)2	F(CHHP)	P(CCHH)3(CFHH)	106.9040	0.000	1	106.9040	0.000	1	105.2155	5.702	2	108.4704	3.755	10	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:1:1:1:	4:	4:4:4:4:	P-4:F-1:H-1:H-1:	C-4:	C-4:C-4:C-4:C-4:	C(PC3)(F)(H)2	F(CHHP)	P(CFHH)(CH3)3	C(PC3)(F)(H)2	F(CHHP)	P(CFHH)(CH3)3	103.5270	0.000	1	103.5270	0.000	1	105.2155	5.702	2	108.4704	3.755	10	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:2:1:1:	4:	4:2:2:1:	P-4:C-2:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(PO3)(CC)(F)2	F(CCFP)	P(CCFF)(OC)2(O)	C(PO3)(CC)(F)2	F(CCFP)	P(CCFF)(OC)2(O)	108.4760	0.519	2	108.4760	0.269	2	108.4760	0.269	2	108.8552	1.067	4	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:2:1:1:	4:	4:2:2:1:	P-4:S-2:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(PO3)(SC)(F)2	F(CFPS)	P(CFFS)(OC)2(O)	C(PO3)(SC)(F)2	F(CFPS)	P(CFFS)(OC)2(O)	109.2345	1.535	2	109.2345	2.357	2	109.2345	2.357	2	108.8552	1.067	4	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:3:1:1:	4:	3:3:3:4:	P-4:C-3:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(PC[6a]3)(COO)(F)2	F(CCFP)	P(C[6a]C[6a]2)3(CCFF)	C(PC[6a]3)(COO)(F)2	F(CCFP)	P(C[6a]C[6a]2)3(CCFF)	106.4785	0.779	2	106.4785	0.606	2	106.4785	0.606	2	106.4785	0.606	2	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	3:3:3:4:	C-4:P-4:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(CC[6a]C[6]H)(PC[6a]3)(F)2	F(CCFP)	P(C[6a]C[6a]2)3(CCFF)	C(CC[6a]C[6]H)(PC[6a]3)(F)2	F(CCFP)	P(C[6a]C[6a]2)3(CCFF)	104.3645	3.309	2	104.3645	10.947	2	104.3645	10.947	2	104.3645	10.947	2	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	3:3:4:1:	P-4:P-4:F-1:F-1:	C-4:	C[6a]-3:C[6a]-3:C-4:S-1:	C(PC[6a]2S)2(F)2	F(CFPP)	P(C[6a]C[6a]2)2(CFFP)(S)	C(PC[6a]2S)2(F)2	F(CFPP)	P(C[6a]C[6a]2)2(CFFP)(S)	108.4610	1.881	4	108.4610	3.538	4	108.4610	3.538	4	108.4610	3.538	4	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:1:1:1:	C-4:P-4:F-1:F-1:	C-4:	C-4:O-1:O-1:O-1:	C(CF3)(PO3)(F)2	F(CCFP)	P(CCFF)(O)3	C(CF3)(PO3)(F)2	F(CCFP)	P(CCFF)(O)3	110.6860	0.021	2	110.6860	0.000	2	110.6860	0.000	2	110.6860	0.000	2	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:2:1:1:	C-4:P-4:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(CCFF)(PO3)(F)2	F(CCFP)	P(CCFF)(OH)(O)2	C(CCFF)(PO3)(F)2	F(CCFP)	P(CCFF)(OH)(O)2	109.2230	0.673	2	109.2230	0.453	2	109.2230	0.453	2	109.7105	0.597	4	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:2:1:1:	S-4:P-4:F-1:F-1:	C-4:	C-4:O-2:O-1:O-1:	C(SNOO)(PO3)(F)2	F(CFPS)	P(CFFS)(OC)(O)2	C(SNOO)(PO3)(F)2	F(CFPS)	P(CFFS)(OC)(O)2	110.1980	0.622	2	110.1980	0.387	2	110.1980	0.387	2	109.7105	0.597	4	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:2:2:1:	C-4:P-4:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(CCHO)(PO3)(F)2	F(CCFP)	P(CCFF)(OC)2(O)	C(CCHO)(PO3)(F)2	F(CCFP)	P(CCFF)(OC)2(O)	108.7950	0.983	2	108.7950	0.966	2	108.5427	0.534	4	108.8878	0.996	5	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:2:2:1:	C-4:P-4:F-1:F-1:	C-4:	C-4:O-2:O-2:O-1:	C(CHOO)(PO3)(F)2	F(CCFP)	P(CCFF)(OC)2(O)	C(CHOO)(PO3)(F)2	F(CCFP)	P(CCFF)(OC)2(O)	108.2905	0.617	2	108.2905	0.381	2	108.5427	0.534	4	108.8878	0.996	5	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:2:2:1:	C-4:P-4:F-1:H-1:	C-4:	C-4:O-2:O-2:O-1:	C(CCHN)(PO3)(F)(H)	F(CCHP)	P(CCFH)(OC)2(O)	C(CCHN)(PO3)(F)(H)	F(CCHP)	P(CCFH)(OC)2(O)	110.2680	0.000	1	110.2680	0.000	1	110.2680	0.000	1	108.8878	0.996	5	108.4384	6.672	67	108.4384	6.672	67
490	830	992	0:SP3_SP-NON_SP3	C	F	P	4:4:1:1:	4:	4:4:1:1:	C-4:P-4:F-1:F-1:	C-4:	C-4:C-4:O-1:O-1:	C(CCFF)(PCOO)(F)2	F(CCFP)	P(CCFF)2(O)2	C(CCFF)(PCOO)(F)2	F(CCFP)	P(CCFF)2(O)2	109.0469	1.279	8	109.0469	1.636	8	109.0469	1.636	8	109.0469	1.636	8	108.4384	6.672	67	108.4384	6.672	67
490	846	893	0:SP3_SP2_SP2	C	C[4]	O	3:4:2:1:	4:3:4:	4:3:	C[4]-3:C-4:O-2:H-1:	C[4,5,6]-4:C[4]-3:C-4:	C-4:C-3:	C(C[4]C[4,5,6]C[4])(CH3)(OC)(H)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(CCHO)	O(CC[4]CH)(CC[6a]O)	C(C[4]C[4,5,6]C[4])(CH3)(OC)(H)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(CCHO){1|C<3>,2|C<4>,2|H<1>}	O(CC[4]CH)(CC[6a]O)	104.3990	0.000	1	104.3990	0.000	1	104.3990	0.000	1	104.3990	0.000	1	104.3990	0.000	1	104.3990	0.000	1
490	846	893	0:SP3_SP2_SP3	C	C[4]	O	3:2:1:1:	3:3:4:	4:4:	C[4]-3:O-2:H-1:H-1:	C[4]-3:C[4]-3:C-4:	P-4:C-4:	C(C[4]C[4]2)(OP)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHO)	O(PC[6a]OO)(CC[4]HH)	C(C[4]C[4]2)(OP)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHO){2|C<3>,2|H<1>}	O(PC[6a]OO)(CC[4]HH)	111.0860	0.000	1	111.0860	0.000	1	111.0860	0.000	1	111.0860	0.000	1	109.7399	0.794	11	109.7399	0.794	11
490	846	893	0:SP3_SP2_SP3	C	C[4]	O	3:2:1:1:	4:3:4:	4:4:	C[4]-3:O-2:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:S-4:	C(C[4]C[4]2)(OS)(H)2	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHHO)	O(CC[4]HH)(SNOO)	C(C[4]C[4]2)(OS)(H)2	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHHO){2|H<1>}	O(CC[4]HH)(SNOO)	109.9735	0.287	4	109.9735	0.082	4	109.9735	0.082	4	109.9735	0.082	4	109.7399	0.794	11	109.7399	0.794	11
490	846	893	0:SP3_SP2_SP3	C	C[4]	O	3:4:2:1:	3:3:4:	4:4:	C[4]-3:C-4:O-2:H-1:	C[4]-3:C[4]-3:C-4:	P-4:C-4:	C(C[4]C[4]2)(CH3)(OP)(H)	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CCHO)	O(PC[6a]OO)(CC[4]CH)	C(C[4]C[4]2)(CH3)(OP)(H)	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CCHO){1|C<4>,1|H<1>,2|C<3>}	O(PC[6a]OO)(CC[4]CH)	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	109.7399	0.794	11	109.7399	0.794	11
490	846	893	0:SP3_SP2_SP3	C	C[4]	O	3:4:2:1:	4:3:4:	4:1:	C[4]-3:C-4:O-2:H-1:	C[4]-4:C[4]-3:C-4:	C-4:H-1:	C(C[4]C[4]2)(CH3)(OH)(H)	C[4](C[4]C[4]OO)(C[4]C[4]H)(CCHO)	O(CC[4]CH)(H)	C(C[4]C[4]2)(CH3)(OH)(H)	C[4](C[4]C[4]OO)(C[4]C[4]H)(CCHO){2|O<2>}	O(CC[4]CH)(H)	109.6480	0.000	1	109.6480	0.000	1	109.6480	0.000	1	109.6480	0.000	1	109.7399	0.794	11	109.7399	0.794	11
490	846	893	0:SP3_SP2_SP3	C	C[4]	O	3:4:4:2:	4:3:4:	4:4:	C[4]-3:C-4:C-4:O-2:	C[4]-4:C[4]-3:C-4:	C-4:Si-4:	C(C[4]C[4]2)(CH3)2(OSi)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CCCO)	O(CC[4]CC)(SiCCO)	C(C[4]C[4]2)(CH3)2(OSi)	C[4](C[4]C[4]CH)(C[4]C[4]C)(CCCO){1|C<4>,1|H<1>}	O(CC[4]CC)(SiCCO)	109.4775	1.167	4	109.4775	1.362	4	109.4775	1.362	4	109.4775	1.362	4	109.7399	0.794	11	109.7399	0.794	11
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4]-3:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(H)3	C[4](C[4]C[4]N)(C[4]C[4]O)(CH3)	H(CC[4]HH)	C(C[4]C[4]2)(H)3	C[4](C[4]C[4]N)(C[4]C[4]O)(CH3){1|C<3>,1|H<1>}	H(CC[4]HH)	109.4740	0.008	2	109.4740	0.000	2	109.4740	0.000	2	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(H)3	C[4](N[4]B[4]C[6])2(CH3)	H(CC[4]HH)	C(C[4]N[4]2)(H)3	C[4](N[4]B[4]C[6])2(CH3){2|Cl<1>,2|H<1>,4|C<4>}	H(CC[4]HH)	109.4810	0.030	2	109.4810	0.001	2	109.4766	0.001	16	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(H)3	C[4](N[4]C[6a]B[4])2(CH3)	H(CC[4]HH)	C(C[4]N[4]2)(H)3	C[4](N[4]C[6a]B[4])2(CH3){6|C<3>}	H(CC[4]HH)	109.4440	0.057	2	109.4440	0.003	2	109.4766	0.001	16	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(H)3	C[4](N[4]C[6a]Ga[4])2(CH3)	H(CC[4]HH)	C(C[4]N[4]2)(H)3	C[4](N[4]C[6a]Ga[4])2(CH3){1|Ga<4>,1|I<1>,4|C<3>}	H(CC[4]HH)	109.4703	0.036	3	109.4703	0.001	3	109.4766	0.001	16	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(H)3	C[4](N[4]Ga[4,4]C)2(CH3)	H(CC[4]HH)	C(C[4]N[4]2)(H)3	C[4](N[4]Ga[4,4]C)2(CH3){1|Cl<1>,2|N<3>}	H(CC[4]HH)	109.4680	0.007	2	109.4680	0.000	2	109.4766	0.001	16	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(H)3	C[4](N[4]In[4,4]C)2(CH3)	H(CC[4]HH)	C(C[4]N[4]2)(H)3	C[4](N[4]In[4,4]C)2(CH3){1|Cl<1>,2|N<3>}	H(CC[4]HH)	109.4820	0.013	2	109.4820	0.000	2	109.4766	0.001	16	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:3:4:	4:	C[4]-3:H-1:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(H)3	C[4](N[4]Nb[7x3,4]C)2(CH3)	H(CC[4]HH)	C(C[4]N[4]2)(H)3	C[4](N[4]Nb[7x3,4]C)2(CH3){1|Nb<10>,2|N<2>,5|C<4>}	H(CC[4]HH)	109.4930	0.036	5	109.4930	0.001	5	109.4766	0.001	16	109.4763	0.001	18	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:4:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,6]-3:C[4]-4:C-4:	C-4:	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6]C[6])(C[4]C[4,6]FF)(CH3)	H(CC[4]HH)	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6]C[6])(C[4]C[4,6]FF)(CH3){1|C<3>,1|N<3>,2|H<1>}	H(CC[4]HH)	109.4533	0.029	3	109.4533	0.001	3	109.4533	0.001	3	109.4586	0.000	5	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	3:4:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4]-3:C[4]-4:C-4:	C-4:	C(C[4]C[4]2)(H)3	C[4](C[4]C[6a]O[4])(C[4]O[4]CC)(CH3)	H(CC[4]HH)	C(C[4]C[4]2)(H)3	C[4](C[4]C[6a]O[4])(C[4]O[4]CC)(CH3){2|C<3>}	H(CC[4]HH)	109.4665	0.005	2	109.4665	0.000	2	109.4665	0.000	2	109.4586	0.000	5	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	B[4]-4:C[4]-3:C-4:	C-4:	C(C[4]B[4]C[4])(H)3	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CH3)	H(CC[4]HH)	C(C[4]B[4]C[4])(H)3	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CH3){8|C<3>}	H(CC[4]HH)	109.4677	0.019	3	109.4677	0.000	3	109.4677	0.000	3	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,4,5]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,4,5]C[4])(H)3	C[4](C[4,4,5]C[4,4,5]C[4]C[5])(C[4]C[4,4,5]C)(CH3)	H(CC[4]HH)	C(C[4]C[4,4,5]C[4])(H)3	C[4](C[4,4,5]C[4,4,5]C[4]C[5])(C[4]C[4,4,5]C)(CH3){3|C<4>,4|H<1>}	H(CC[4]HH)	111.6058	1.074	6	111.6058	1.153	6	111.6058	1.153	6	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,4]C[4])(H)3	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C)(CH3)	H(CC[4]HH)	C(C[4]C[4,4]C[4])(H)3	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C)(CH3){1|C<3>,2|C<4>}	H(CC[4]HH)	109.4713	0.015	3	109.4740	0.000	6	109.4740	0.000	6	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,4]C[4])(H)3	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C)(CH3)	H(CC[4]HH)	C(C[4]C[4,4]C[4])(H)3	C[4](C[4,4]C[4,4]C[4]C)(C[4]C[4,4]C)(CH3){1|C<4>,2|C<3>}	H(CC[4]HH)	109.4767	0.011	3	109.4740	0.000	6	109.4740	0.000	6	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,5]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,5]C[4])(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a])(CH3)	H(CC[4]HH)	C(C[4]C[4,5]C[4])(H)3	C[4](C[4,5]C[4,5]C[5]H)(C[4]C[4,5]C[6a])(CH3){1|N<3>,3|C<3>,3|H<1>}	H(CC[4]HH)	109.4793	0.065	3	109.4793	0.004	3	109.4793	0.004	3	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,6,6]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,6,6]C[4])(H)3	C[4](C[4,6,6]C[4,6,6]C[3x6]H)(C[4]C[4,6,6]C[6a])(CH3)	H(CC[4]HH)	C(C[4]C[4,6,6]C[4])(H)3	C[4](C[4,6,6]C[4,6,6]C[3x6]H)(C[4]C[4,6,6]C[6a])(CH3){2|C<4>,2|H<1>,3|C<3>}	H(CC[4]HH)	109.4647	0.027	3	109.4647	0.001	3	109.4647	0.001	3	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,6]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6,6]C[6]H)(C[4]C[4,6,6]C[6a])(CH3)	H(CC[4]HH)	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6,6]C[6]H)(C[4]C[4,6,6]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[4]HH)	109.4290	0.020	3	109.4290	0.000	3	109.4786	0.002	11	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,6]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C)(CH3)	H(CC[4]HH)	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]C)(CH3){1|N<3>,2|C<3>,2|H<1>}	H(CC[4]HH)	109.5206	0.019	5	109.5206	0.000	5	109.4786	0.002	11	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4,6]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]N)(CH3)	H(CC[4]HH)	C(C[4]C[4,6]C[4])(H)3	C[4](C[4,6]C[4,6]C[6]H)(C[4]C[4,6]N)(CH3){1|C<3>,1|C<4>,3|H<1>}	H(CC[4]HH)	109.4583	0.031	3	109.4583	0.001	3	109.4786	0.002	11	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(H)3	C[4](C[4]C[4]N[6]C)(C[4]C[4]C)(CH3)	H(CC[4]HH)	C(C[4]C[4]2)(H)3	C[4](C[4]C[4]N[6]C)(C[4]C[4]C)(CH3){1|Si<4>,1|C<4>,2|C<3>}	H(CC[4]HH)	109.4473	0.024	3	109.4473	0.001	3	109.4672	0.001	5	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(H)3	C[4](C[4]C[4]SiC)(C[4]C[4]C)(CH3)	H(CC[4]HH)	C(C[4]C[4]2)(H)3	C[4](C[4]C[4]SiC)(C[4]C[4]C)(CH3){1|C<4>,1|N<3>}	H(CC[4]HH)	109.4970	0.023	2	109.4970	0.001	2	109.4672	0.001	5	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:1:1:1:	4:3:4:	4:	C[4]-3:H-1:H-1:H-1:	P[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]P[4])(H)3	C[4](P[4]C[6a]2B[4])(C[4]C[6a]B[4])(CH3)	H(CC[4]HH)	C(C[4]C[4]P[4])(H)3	C[4](P[4]C[6a]2B[4])(C[4]C[6a]B[4])(CH3){8|C<3>}	H(CC[4]HH)	109.4423	0.029	3	109.4423	0.001	3	109.4423	0.001	3	109.7910	0.745	40	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:2:1:1:	3:3:4:	4:	C[4]-3:O-2:H-1:H-1:	C[4]-3:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(OP)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHO)	H(CC[4]HO)	C(C[4]C[4]2)(OP)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHO){2|C<3>,2|H<1>}	H(CC[4]HO)	109.4505	0.028	2	109.4505	0.001	2	109.4505	0.001	2	109.4505	0.001	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:2:1:1:	4:3:4:	4:	C[4]-3:O-2:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(OS)(H)2	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHHO)	H(CC[4]HO)	C(C[4]C[4]2)(OS)(H)2	C[4](C[4]C[4]HH)(C[4]C[4]C)(CHHO){2|H<1>}	H(CC[4]HO)	109.6822	0.068	6	109.6822	0.005	6	109.6822	0.005	6	109.6822	0.005	6	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:3:1:1:	3:3:4:	4:	C[4]-3:N-3:H-1:H-1:	C[4]-3:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(NCS)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHN)	H(CC[4]HN)	C(C[4]C[4]2)(NCS)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHN){2|C<3>,2|H<1>}	H(CC[4]HN)	109.6450	0.017	2	109.6450	0.000	2	109.6450	0.000	2	109.6450	0.000	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:3:1:1:	4:3:4:	4:	C[4]-3:N-3:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(NC[6a]2)(H)2	C[4](C[4]C[4]C[6]H)(C[4]C[6a]C[4])(CHHN)	H(CC[4]HN)	C(C[4]C[4]2)(NC[6a]2)(H)2	C[4](C[4]C[4]C[6]H)(C[4]C[6a]C[4])(CHHN){1|N<2>,1|N<3>,3|C<3>}	H(CC[4]HN)	108.9000	0.052	2	108.9000	0.003	2	108.9000	0.003	2	108.9000	0.003	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	3:3:4:	4:	C[4]-3:C-4:H-1:H-1:	N[4]-3:N[4]-3:C-4:	C-4:	C(C[4]N[4]2)(CCHH)(H)2	C[4](N[4]B[4]C)2(CCHH)	H(CC[4]CH)	C(C[4]N[4]2)(CCHH)(H)2	C[4](N[4]B[4]C)2(CCHH){1|C<3>,1|N<3>}	H(CC[4]CH)	108.1970	0.047	2	108.1970	0.002	2	108.1970	0.002	2	108.1970	0.002	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	3:4:4:	4:	C[4]-3:C-4:H-1:H-1:	C[4,6]-3:C[4]-4:C-4:	C-4:	C(C[4]C[4,6]C[4])(CCHH)(H)2	C[4](C[4,6]C[4,6]C[6])(C[4]C[4,6]FF)(CCHH)	H(CC[4]CH)	C(C[4]C[4,6]C[4])(CCHH)(H)2	C[4](C[4,6]C[4,6]C[6])(C[4]C[4,6]FF)(CCHH){1|C<3>,1|N<3>,2|H<1>}	H(CC[4]CH)	108.3655	0.018	2	108.3655	0.000	2	108.3655	0.000	2	108.3655	0.000	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	4:3:4:	4:	C[4]-3:C-4:H-1:H-1:	B[4]-4:C[4]-3:C-4:	C-4:	C(C[4]B[4]C[4])(CHHP)(H)2	C[4](B[4]C[6a]2P[4])(C[4]P[4]Si)(CCHH)	H(CC[4]CH)	C(C[4]B[4]C[4])(CHHP)(H)2	C[4](B[4]C[6a]2P[4])(C[4]P[4]Si)(CCHH){6|C<3>}	H(CC[4]CH)	109.1908	0.328	6	109.1908	0.108	6	109.1908	0.108	6	108.8820	0.150	32	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	4:3:4:	4:	C[4]-3:C-4:H-1:H-1:	C[4,6]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,6]C[4])(CClHH)(H)2	C[4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]C)(CCHH)	H(CC[4]CH)	C(C[4]C[4,6]C[4])(CClHH)(H)2	C[4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]C)(CCHH){1|C<4>,1|H<1>,4|C<3>}	H(CC[4]CH)	109.0768	0.160	4	109.0768	0.026	4	109.0768	0.026	4	108.8820	0.150	32	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	4:3:4:	4:	C[4]-3:C-4:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(CH3)(H)2	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CCHH)	H(CC[4]CH)	C(C[4]C[4]2)(CH3)(H)2	C[4](C[4]C[6a]C[4]H)(C[4]C[4]C)(CCHH){1|H<1>,3|C<3>}	H(CC[4]CH)	109.2675	0.006	2	109.2675	0.000	2	108.7760	0.322	4	108.8820	0.150	32	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	4:3:4:	4:	C[4]-3:C-4:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(CHHO)(H)2	C[4](C[4]C[6a]2C[4])(C[4]C[6a]C[4])(CCHH)	H(CC[4]CH)	C(C[4]C[4]2)(CHHO)(H)2	C[4](C[4]C[6a]2C[4])(C[4]C[6a]C[4])(CCHH){7|C<3>}	H(CC[4]CH)	108.2845	0.023	2	108.2845	0.001	2	108.7760	0.322	4	108.8820	0.150	32	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	4:3:4:	4:	C[4]-3:C-4:H-1:H-1:	P[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]P[4])(CCHH)(H)2	C[4](P[4]C[6a]2B[4])(C[4]C[6a]B[4])(CCHH)	H(CC[4]CH)	C(C[4]C[4]P[4])(CCHH)(H)2	C[4](P[4]C[6a]2B[4])(C[4]C[6a]B[4])(CCHH){8|C<3>}	H(CC[4]CH)	108.7075	0.005	2	108.7075	0.000	2	108.7075	0.000	2	108.8820	0.150	32	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:1:1:	4:3:4:	4:	C[4]-3:C-4:H-1:H-1:	Si[4,4]-4:C[4]-3:C-4:	C-4:	C(C[4]Si[4,4]C[4])(CH3)(H)2	C[4](Si[4,4]Si[4,4]C[4]Si)(C[4]Si[4,4]C)(CCHH)	H(CC[4]CH)	C(C[4]Si[4,4]C[4])(CH3)(H)2	C[4](Si[4,4]Si[4,4]C[4]Si)(C[4]Si[4,4]C)(CCHH){1|Si<4>,1|C<3>,1|C<4>}	H(CC[4]CH)	108.7657	0.366	16	108.7657	0.134	16	108.7657	0.134	16	108.8820	0.150	32	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:2:1:	3:3:4:	4:	C[4]-3:C-4:O-2:H-1:	C[4]-3:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(CH3)(OP)(H)	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CCHO)	H(CC[4]CO)	C(C[4]C[4]2)(CH3)(OP)(H)	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CCHO){1|C<4>,1|H<1>,2|C<3>}	H(CC[4]CO)	109.7290	0.000	1	109.7290	0.000	1	109.7290	0.000	1	109.7290	0.000	1	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:2:1:	4:3:4:	4:	C[4]-3:C-4:O-2:H-1:	C[4,5,6]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,5,6]C[4])(CH3)(OC)(H)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(CCHO)	H(CC[4]CO)	C(C[4]C[4,5,6]C[4])(CH3)(OC)(H)	C[4](C[4,5,6]C[4,5,6]C[5,5,6]H)(C[4]C[4,5,6]C)(CCHO){1|C<3>,2|C<4>,2|H<1>}	H(CC[4]CO)	109.5550	0.000	1	109.5550	0.000	1	109.5550	0.000	1	109.4380	0.027	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:2:1:	4:3:4:	4:	C[4]-3:C-4:O-2:H-1:	C[4]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4]2)(CH3)(OH)(H)	C[4](C[4]C[4]OO)(C[4]C[4]H)(CCHO)	H(CC[4]CO)	C(C[4]C[4]2)(CH3)(OH)(H)	C[4](C[4]C[4]OO)(C[4]C[4]H)(CCHO){2|O<2>}	H(CC[4]CO)	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	109.4380	0.027	2	109.3605	0.534	115	109.3605	0.534	115
490	846	951	0:SP3_SP-NON_SP2	C	C[4]	H	3:4:4:1:	4:3:4:	4:	C[4]-3:C-4:C-4:H-1:	C[4,5]-4:C[4]-3:C-4:	C-4:	C(C[4]C[4,5]C[4])(CCCH)(CCHH)(H)	C[4](C[4,5]C[4,5]O[5]C)(C[4]C[4,5]C)(CCCH)	H(CC[4]CC)	C(C[4]C[4,5]C[4])(CCCH)(CCHH)(H)	C[4](C[4,5]C[4,5]O[5]C)(C[4]C[4,5]C)(CCCH){1|C<4>,1|H<1>,1|O<2>}	H(CC[4]CC)	106.9110	0.000	1	106.9110	0.000	1	106.9110	0.000	1	106.9110	0.000	1	109.3605	0.534	115	109.3605	0.534	115
490	846	956	0:SP3_SP2_SP2	C	C[4]	N	3:3:1:1:	3:3:4:	4:4:3:	C[4]-3:N-3:H-1:H-1:	C[4]-3:C[4]-3:C-4:	S-4:C-4:C-3:	C(C[4]C[4]2)(NCS)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHN)	N(SC[6a]OO)(CC[4]HH)(CCN)	C(C[4]C[4]2)(NCS)(H)2	C[4](C[4]C[6a]C[4])(C[4]C[4]C)(CHHN){2|C<3>,2|H<1>}	N(SC[6a]OO)(CC[4]HH)(CCN)	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	111.8810	6.090	2	111.8810	6.090	2
490	846	956	0:SP3_SP2_SP2	C	C[4]	N	3:3:1:1:	4:3:4:	3:3:4:	C[4]-3:N-3:H-1:H-1:	C[4]-4:C[4]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[4]C[4]2)(NC[6a]2)(H)2	C[4](C[4]C[4]C[6]H)(C[4]C[6a]C[4])(CHHN)	N(C[6a]C[6a]2)2(CC[4]HH)	C(C[4]C[4]2)(NC[6a]2)(H)2	C[4](C[4]C[4]C[6]H)(C[4]C[6a]C[4])(CHHN){1|N<2>,1|N<3>,3|C<3>}	N(C[6a]C[6a]2)2(CC[4]HH)	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	113.6260	0.000	1	111.8810	6.090	2	111.8810	6.090	2
490	847	951	0:SP3_SP-NON_SPD5	C	Si	H	5:1:1:1:	3:3:4:1:1:	4:	Si-5:H-1:H-1:H-1:	N[6]-3:N[6]-3:C-4:Cl-1:H-1:	C-4:	C(SiN[6]2ClH)(H)3	Si(N[6]C[6]2)2(CH3)(Cl)(H)	H(CSiHH)	C(SiN[6]2ClH)(H)3	Si(N[6]C[6]2)2(CH3)(Cl)(H)	H(CSiHH)	109.4760	0.018	5	109.4760	0.000	5	109.4760	0.000	5	109.4760	0.000	5	109.4870	0.002	20	109.4870	0.002	20
490	847	951	0:SP3_SP-NON_SPD5	C	Si	H	5:1:1:1:	4:1:1:1:1:	4:	Si-5:H-1:H-1:H-1:	C-4:F-1:F-1:F-1:F-1:	C-4:	C(SiF4)(H)3	Si(CH3)(F)4	H(CSiHH)	C(SiF4)(H)3	Si(CH3)(F)4	H(CSiHH)	109.5120	0.065	5	109.5120	0.004	5	109.5120	0.004	5	109.5120	0.004	5	109.4870	0.002	20	109.4870	0.002	20
490	847	951	0:SP3_SP-NON_SPD5	C	Si	H	5:1:1:1:	4:4:1:1:1:	4:	Si-5:H-1:H-1:H-1:	C-4:C-4:F-1:F-1:F-1:	C-4:	C(SiCF3)(H)3	Si(CH3)2(F)3	H(CSiHH)	C(SiCF3)(H)3	Si(CH3)2(F)3	H(CSiHH)	109.4838	0.031	4	109.4838	0.001	4	109.4838	0.001	4	109.4838	0.001	4	109.4870	0.002	20	109.4870	0.002	20
490	847	951	0:SP3_SP-NON_SPD5	C	Si	H	5:1:1:1:	4:4:4:1:1:	4:	Si-5:H-1:H-1:H-1:	C-4:C-4:C-4:F-1:F-1:	C-4:	C(SiCCFF)(H)3	Si(CH3)3(F)2	H(CSiHH)	C(SiCCFF)(H)3	Si(CH3)3(F)2	H(CSiHH)	109.4775	0.032	6	109.4775	0.001	6	109.4775	0.001	6	109.4775	0.001	6	109.4870	0.002	20	109.4870	0.002	20
490	849	849	0:SP3_SP3_SP3	C	P[6]	P[6]	4:4:1:1:	2:2:4:1:	2:2:4:1:	P[6]-4:P[6]-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	O[6]-2:O[6]-2:C-4:O-1:	C(P[6]O[6]2O)2(H)2	P[6](O[6]C[6])2(CP[6]HH)(O)	P[6](O[6]C[6])2(CP[6]HH)(O)	C(P[6]O[6]2O)2(H)2	P[6](O[6]C[6])2(CP[6]HH)(O){1|C<4>,4|H<1>}	P[6](O[6]C[6])2(CP[6]HH)(O){1|C<4>,4|H<1>}	115.5240	0.000	1	115.5240	0.000	1	115.5240	0.000	1	115.5240	0.000	1	113.3070	4.707	3	113.3070	4.707	3
490	849	849	0:SP3_SP3_SP3	C	P[6]	P[6]	4:4:2:1:	2:2:4:1:	2:2:4:1:	P[6]-4:P[6]-4:C-2:H-1:	O[6]-2:O[6]-2:C-4:O-1:	O[6]-2:O[6]-2:C-4:O-1:	C(P[6]O[6]2O)2(CN)(H)	P[6](O[6]C[6])2(CP[6]CH)(O)	P[6](O[6]C[6])2(CP[6]CH)(O)	C(P[6]O[6]2O)2(CN)(H)	P[6](O[6]C[6])2(CP[6]CH)(O){1|C<4>,4|H<1>}	P[6](O[6]C[6])2(CP[6]CH)(O){1|C<4>,4|H<1>}	112.1985	1.429	2	112.1985	2.042	2	112.1985	2.042	2	112.1985	2.042	2	113.3070	4.707	3	113.3070	4.707	3
490	849	893	0:SP3_SP2_SP3	C	P[6]	O	3:4:2:1:	4:2:2:1:	4:3:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:C-3:	C(C[6a]C[6a]2)(P[6]O[6]2O)(OC)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	O(CC[6a]P[6]H)(CCO)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OC)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	O(CC[6a]P[6]H)(CCO)	102.4190	0.000	1	102.4190	0.000	1	102.4190	0.000	1	102.4190	0.000	1	102.4190	0.000	1	102.4190	0.000	1
490	849	893	0:SP3_SP3_SP3	C	P[6,6]	O	4:2:1:1:	4:4:4:4:	4:1:	P[6,6]-4:O-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:C-4:	C-4:H-1:	C(P[6,6]C[6,6]2C)(OH)(H)2	P[6,6](C[6,6]C[6]2H)2(CHHO)2	O(CP[6,6]HH)(H)	C(P[6,6]C[6,6]2C)(OH)(H)2	P[6,6](C[6,6]C[6]2H)2(CHHO)2{2|C<4>,8|H<1>}	O(CP[6,6]HH)(H)	108.6450	0.498	2	108.6450	0.248	2	108.6450	0.248	2	108.6450	0.248	2	108.6450	0.248	2	107.3495	3.707	14
490	849	893	0:SP3_SP3_SP3	C	P[6]	O	3:4:2:1:	4:2:2:1:	4:1:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:H-1:	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	O(CC[6a]P[6]H)(H)	107.4730	0.000	1	107.4730	0.000	1	106.2827	3.419	4	106.2827	3.419	4	107.1336	4.002	12	107.3495	3.707	14
490	849	893	0:SP3_SP3_SP3	C	P[6]	O	3:4:2:1:	4:2:2:1:	4:1:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]P[6]H)(H)	104.0250	0.000	1	105.8860	4.184	3	106.2827	3.419	4	106.2827	3.419	4	107.1336	4.002	12	107.3495	3.707	14
490	849	893	0:SP3_SP3_SP3	C	P[6]	O	3:4:2:1:	4:2:2:1:	4:1:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	O(CC[6a]P[6]H)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	O(CC[6a]P[6]H)(H)	106.8165	1.781	2	105.8860	4.184	3	106.2827	3.419	4	106.2827	3.419	4	107.1336	4.002	12	107.3495	3.707	14
490	849	893	0:SP3_SP3_SP3	C	P[6]	O	3:4:4:2:	4:2:2:1:	4:1:	C[6a]-3:P[6]-4:C-4:O-2:	C-4:O[6]-2:O[6]-2:O-1:	C-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CH3)(OH)	P[6](CC[6a]CO)(O[6]C[6])2(O)	O(CC[6a]P[6]C)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CH3)(OH)	P[6](CC[6a]CO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	O(CC[6a]P[6]C)(H)	106.9320	0.000	1	106.9320	0.000	1	106.9320	0.000	1	106.9320	0.000	1	107.1336	4.002	12	107.3495	3.707	14
490	849	893	0:SP3_SP3_SP3	C	P[6]	O	4:3:2:1:	2:2:4:1:	4:1:	P[6]-4:C-3:O-2:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:H-1:	C(P[6]O[6]2O)(COO)(OH)(H)	P[6](O[6]C[6])2(CCHO)(O)	O(CP[6]CH)(H)	C(P[6]O[6]2O)(COO)(OH)(H)	P[6](O[6]C[6])2(CCHO)(O){1|C<4>,2|C<3>,2|H<1>}	O(CP[6]CH)(H)	109.1383	1.741	3	109.1383	3.030	3	109.1383	3.030	3	109.1383	3.030	3	107.1336	4.002	12	107.3495	3.707	14
490	849	893	0:SP3_SP3_SP3	C	P[6]	O	4:4:4:2:	2:2:4:1:	4:1:	P[6]-4:C-4:C-4:O-2:	O[6]-2:O[6]-2:C-4:O-1:	C-4:H-1:	C(P[6]O[6]2O)(CH3)2(OH)	P[6](O[6]C[6])2(CCCO)(O)	O(CP[6]CC)(H)	C(P[6]O[6]2O)(CH3)2(OH)	P[6](O[6]C[6])2(CCCO)(O){1|C<4>,4|H<1>}	O(CP[6]CC)(H)	106.5312	1.938	4	106.5312	3.755	4	106.5312	3.755	4	106.5312	3.755	4	107.1336	4.002	12	107.3495	3.707	14
490	849	909	0:SP3_SP2_SP3	C	P[6]	S	4:2:1:1:	3:2:2:4:	4:3:	P[6]-4:S-2:H-1:H-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:C-3:	C(P[6]C[6a]N[6]2)(SC)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHS)	S(CP[6]HH)(CCO)	C(P[6]C[6a]N[6]2)(SC)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHS){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	S(CP[6]HH)(CCO)	113.4420	2.826	3	113.4420	7.988	3	113.4420	7.988	3	113.4420	7.988	3	113.4420	7.988	3	113.4420	7.988	3
490	849	924	0:SP3_SP-NON_SP3	C	P[6]	Br	4:1:1:1:	3:2:2:4:	4:	P[6]-4:Br-1:H-1:H-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(Br)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CBrHH)	Br(CP[6]HH)	C(P[6]C[6a]N[6]2)(Br)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CBrHH){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	Br(CP[6]HH)	112.7966	1.780	5	112.7966	3.169	5	112.7966	3.169	5	112.7966	3.169	5	112.7966	3.169	5	112.7966	3.169	5
490	849	930	0:SP3_SP2_SP3	C	P[6]	C	3:3:4:3:	4:2:2:1:	4:3:1:	C[6a]-3:C[6a]-3:P[6]-4:C-3:	C-4:O[6]-2:O[6]-2:O-1:	C-4:C[6a]-3:O-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	P[6](CC[6a]2C)(O[6]C[6])2(O)	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(CC[6a]O)	P[6](CC[6a]2C)(O[6]C[6])2(O){1|C<4>,4|H<1>}	C(CC[6a]2P[6])(C[6a]C[6a]2)(O)	109.5490	0.000	1	109.5490	0.000	1	109.5490	0.000	1	109.5490	0.000	1	111.2503	3.142	7	111.2503	3.142	7
490	849	930	0:SP3_SP2_SP3	C	P[6]	C	3:4:3:1:	4:2:2:1:	4:4:3:	C[6a]-3:P[6]-4:C-3:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:P[4]-4:C-3:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O)	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	111.2090	0.376	2	111.2090	0.142	2	111.2090	0.142	2	111.2090	0.142	2	111.2503	3.142	7	111.2503	3.142	7
490	849	930	0:SP3_SP2_SP3	C	P[6]	C	4:3:1:1:	2:2:4:1:	4:4:2:	P[6]-4:C-3:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:C-4:N-2:	C(P[6]O[6]2O)(CCN)(H)2	P[6](O[6]C[6])2(CCHH)(O)	C(CP[6]HH)(CH3)(NN)	C(P[6]O[6]2O)(CCN)(H)2	P[6](O[6]C[6])2(CCHH)(O){1|C<4>,4|H<1>}	C(CP[6]HH)(CH3)(NN)	115.0190	0.000	1	115.0190	0.000	1	115.0190	0.000	1	115.0190	0.000	1	111.2503	3.142	7	111.2503	3.142	7
490	849	930	0:SP3_SP2_SP3	C	P[6]	C	4:3:2:1:	2:2:4:1:	4:2:1:	P[6]-4:C-3:O-2:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:O-2:O-1:	C(P[6]O[6]2O)(COO)(OH)(H)	P[6](O[6]C[6])2(CCHO)(O)	C(CP[6]HO)(OC)(O)	C(P[6]O[6]2O)(COO)(OH)(H)	P[6](O[6]C[6])2(CCHO)(O){1|C<4>,2|C<3>,2|H<1>}	C(CP[6]HO)(OC)(O)	110.5887	0.383	3	110.5887	0.147	3	110.5887	0.147	3	110.5887	0.147	3	111.2503	3.142	7	111.2503	3.142	7
490	849	944	0:SP3_SP-NON_SP3	C	P[6]	I	4:1:1:1:	3:2:2:4:	4:	P[6]-4:H-1:H-1:I-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(H)2(I)	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHI)	I(CP[6]HH)	C(P[6]C[6a]N[6]2)(H)2(I)	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHI){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	I(CP[6]HH)	112.0060	0.866	3	112.0060	0.750	3	112.0060	0.750	3	112.0060	0.750	3	112.0060	0.750	3	112.0060	0.750	3
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:1:1:1:	4:4:4:4:	4:	P[6,6]-4:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:C-4:	C-4:	C(P[6,6]C[3x6]C[6,6]C)(H)3	P[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CH3)2	H(CP[6,6]HH)	C(P[6,6]C[3x6]C[6,6]C)(H)3	P[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CH3)2{3|C<4>,4|H<1>}	H(CP[6,6]HH)	109.5026	0.041	5	109.5026	0.002	5	109.5026	0.002	5	109.5026	0.002	5	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:1:1:1:	6:4:4:4:	4:	P[6,6]-4:H-1:H-1:H-1:	Nb[3x6]-6:C[6,6]-4:C-4:C-4:	C-4:	C(P[6,6]Nb[3x6]C[6,6]C)(H)3	P[6,6](Nb[3x6]P[6,6]2GeCC)(C[6,6]Si[3x6]HH)(CH3)2	H(CP[6,6]HH)	C(P[6,6]Nb[3x6]C[6,6]C)(H)3	P[6,6](Nb[3x6]P[6,6]2GeCC)(C[6,6]Si[3x6]HH)(CH3)2{7|C<4>}	H(CP[6,6]HH)	109.4734	0.057	11	109.4734	0.003	11	109.4711	0.006	22	109.4711	0.006	22	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:1:1:1:	6:4:4:4:	4:	P[6,6]-4:H-1:H-1:H-1:	Nb[3x6]-6:C[6,6]-4:C-4:C-4:	C-4:	C(P[6,6]Nb[3x6]C[6,6]C)(H)3	P[6,6](Nb[3x6]P[6,6]2SnCC)(C[6,6]Si[3x6]HH)(CH3)2	H(CP[6,6]HH)	C(P[6,6]Nb[3x6]C[6,6]C)(H)3	P[6,6](Nb[3x6]P[6,6]2SnCC)(C[6,6]Si[3x6]HH)(CH3)2{7|C<4>}	H(CP[6,6]HH)	109.4689	0.095	11	109.4689	0.009	11	109.4711	0.006	22	109.4711	0.006	22	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:2:1:1:	4:4:4:4:	4:	P[6,6]-4:O-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:C-4:	C-4:	C(P[6,6]C[6,6]2C)(OH)(H)2	P[6,6](C[6,6]C[6]2H)2(CHHO)2	H(CP[6,6]HO)	C(P[6,6]C[6,6]2C)(OH)(H)2	P[6,6](C[6,6]C[6]2H)2(CHHO)2{2|C<4>,8|H<1>}	H(CP[6,6]HO)	109.9865	0.093	4	109.9865	0.009	4	109.9865	0.009	4	109.9865	0.009	4	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:3:1:1:	4:4:4:4:	4:	P[6,6]-4:C[6a]-3:H-1:H-1:	C[3x6]-4:C[3x6]-4:C-4:C-4:	C-4:	C(P[6,6]C[3x6]2C)(C[6a]C[6a]2)(H)2	P[6,6](C[3x6]C[6,6]O[6,6]C)2(CC[6a]HH)2	H(CP[6,6]C[6a]H)	C(P[6,6]C[3x6]2C)(C[6a]C[6a]2)(H)2	P[6,6](C[3x6]C[6,6]O[6,6]C)2(CC[6a]HH)2{2|C<4>,4|H<1>}	H(CP[6,6]C[6a]H)	108.0383	0.473	4	108.0383	0.224	4	108.0383	0.224	4	108.0383	0.224	4	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:4:1:1:	4:4:4:1:	4:	P[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:Se-1:	C-4:	C(P[6,6]C[6,6]2Se)(CCHH)(H)2	P[6,6](C[6,6]C[6]2H)2(CCHH)(Se)	H(CP[6,6]CH)	C(P[6,6]C[6,6]2Se)(CCHH)(H)2	P[6,6](C[6,6]C[6]2H)2(CCHH)(Se){2|C<4>,8|H<1>}	H(CP[6,6]CH)	109.0965	0.009	2	109.0965	0.000	2	109.0965	0.000	2	109.0965	0.000	2	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6,6]	H	4:4:4:1:	4:3:4:4:	4:	P[6,6]-4:C-4:C-4:H-1:	C[3x6]-4:N[6,6]-3:C-4:C-4:	C-4:	C(P[6,6]C[3x6]N[6,6]C)(CH3)2(H)	P[6,6](C[3x6]Ge[4,6,6]C[3x6]H)(N[6,6]Ge[3x6]Si)(CCCH)2	H(CP[6,6]CC)	C(P[6,6]C[3x6]N[6,6]C)(CH3)2(H)	P[6,6](C[3x6]Ge[4,6,6]C[3x6]H)(N[6,6]Ge[3x6]Si)(CCCH)2{1|C<3>,1|C<4>,2|N<3>}	H(CP[6,6]CC)	106.3625	0.469	2	106.3625	0.220	2	106.3625	0.220	2	106.3625	0.220	2	109.2024	0.714	39	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:3:4:1:	4:2:2:1:	4:	C[6a]-3:C[6a]-3:P[6]-4:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(H)	P[6](CC[6a]2H)(O[6]C[6])2(O)	H(CC[6a]2P[6])	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(P[6]O[6]2O)(H)	P[6](CC[6a]2H)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]2P[6])	106.6280	0.000	1	106.6280	0.000	1	105.9345	1.307	4	105.9345	1.307	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:3:4:1:	4:2:2:1:	4:	C[6a]-3:C[6a]-3:P[6]-4:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)2(P[6]O[6]2O)(H)	P[6](CC[6a]2H)(O[6]C[6])2(O)	H(CC[6a]2P[6])	C(C[6a]C[6a]2)2(P[6]O[6]2O)(H)	P[6](CC[6a]2H)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]2P[6])	105.7033	1.281	3	105.7033	1.640	3	105.9345	1.307	4	105.9345	1.307	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	2:2:4:1:	4:	C[5]-3:P[6]-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(C[5]C[5]N[5])(P[6]O[6]2O)(H)2	P[6](O[6]C[6])2(CC[5]HH)(O)	H(CC[5]P[6]H)	C(C[5]C[5]N[5])(P[6]O[6]2O)(H)2	P[6](O[6]C[6])2(CC[5]HH)(O){1|C<4>,4|H<1>}	H(CC[5]P[6]H)	107.9737	0.437	3	107.9737	0.191	3	107.9737	0.191	3	107.9737	0.191	3	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:2:2:1:	4:	C[5a]-3:P[6]-4:H-1:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[5a]C[5a,6a]C[5a])(P[6]O[6]2O)(H)2	P[6](CC[5a]HH)(O[6]C[6])2(O)	H(CC[5a]P[6]H)	C(C[5a]C[5a,6a]C[5a])(P[6]O[6]2O)(H)2	P[6](CC[5a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[5a]P[6]H)	108.7840	0.000	1	108.7840	0.000	1	108.6935	0.004	4	108.5365	0.104	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:2:2:1:	4:	C[5a]-3:P[6]-4:H-1:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[5a]C[5a]N[5a])(P[6]O[6]2O)(H)2	P[6](CC[5a]HH)(O[6]C[6])2(O)	H(CC[5a]P[6]H)	C(C[5a]C[5a]N[5a])(P[6]O[6]2O)(H)2	P[6](CC[5a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[5a]P[6]H)	108.6770	0.000	1	108.6770	0.000	1	108.6935	0.004	4	108.5365	0.104	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:2:2:1:	4:	C[5a]-3:P[6]-4:H-1:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[5a]C[5a]O[5a])(P[6]O[6]2O)(H)2	P[6](CC[5a]HH)(O[6]C[6])2(O)	H(CC[5a]P[6]H)	C(C[5a]C[5a]O[5a])(P[6]O[6]2O)(H)2	P[6](CC[5a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[5a]P[6]H)	108.6565	0.008	2	108.6565	0.000	2	108.6935	0.004	4	108.5365	0.104	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:H-1:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(H)2	P[6](CC[6a]HH)(O[6]C[6])2(O)	H(CC[6a]P[6]H)	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(H)2	P[6](CC[6a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]H)	107.9650	0.308	2	107.9650	0.095	2	108.4318	0.152	6	108.5365	0.104	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:H-1:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(P[6]O[6]2O)(H)2	P[6](CC[6a]HH)(O[6]C[6])2(O)	H(CC[6a]P[6]H)	C(C[6a]C[6a,6a]C[6a])(P[6]O[6]2O)(H)2	P[6](CC[6a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]H)	108.6125	0.046	2	108.6125	0.002	2	108.4318	0.152	6	108.5365	0.104	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:H-1:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]N[6a])(P[6]O[6]2O)(H)2	P[6](CC[6a]HH)(O[6]C[6])2(O)	H(CC[6a]P[6]H)	C(C[6a]C[6a]N[6a])(P[6]O[6]2O)(H)2	P[6](CC[6a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]H)	108.7180	0.006	2	108.7180	0.000	2	108.4318	0.152	6	108.5365	0.104	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:P[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(P[6]C[6]2C)(H)2	P[6](C[6]C[6]HH)2(CC[6a]HH)2	H(CC[6a]P[6]H)	C(C[6a]C[6a]2)(P[6]C[6]2C)(H)2	P[6](C[6]C[6]HH)2(CC[6a]HH)2{1|P<4>,4|H<1>}	H(CC[6a]P[6]H)	108.4960	0.015	3	108.4960	0.000	3	108.4960	0.000	3	108.4960	0.000	3	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:2:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:C-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CN)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O)	H(CC[6a]P[6]C)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CN)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]C)	108.5520	0.000	1	108.5520	0.000	1	108.5520	0.000	1	108.4257	1.582	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:2:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	H(CC[6a]P[6]O)	C(C[6a]C[6a,6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]O)	106.1870	0.000	1	106.1870	0.000	1	108.4004	1.973	5	108.4257	1.582	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:2:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(OC)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	H(CC[6a]P[6]O)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OC)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]O)	109.7180	0.000	1	109.7180	0.000	1	108.4004	1.973	5	108.4257	1.582	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:2:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	H(CC[6a]P[6]O)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<3>,1|C<4>,3|H<1>}	H(CC[6a]P[6]O)	109.4890	0.000	1	108.6990	0.494	3	108.4004	1.973	5	108.4257	1.582	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:2:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:O-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O)	H(CC[6a]P[6]O)	C(C[6a]C[6a]2)(P[6]O[6]2O)(OH)(H)	P[6](CC[6a]HO)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]O)	108.3040	0.226	2	108.6990	0.494	3	108.4004	1.973	5	108.4257	1.582	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:3:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:C-3:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O)	H(CC[6a]P[6]C)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CP[4]C)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]C)	106.7925	0.469	2	106.7925	0.220	2	106.7925	0.220	2	106.9790	0.771	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:3:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:N-3:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O)	H(CC[6a]P[6]N)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O){1|C<3>,1|C<4>,3|H<1>}	H(CC[6a]P[6]N)	106.1770	0.000	1	106.1770	0.000	1	107.1655	1.954	2	106.9790	0.771	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	3:4:3:1:	4:2:2:1:	4:	C[6a]-3:P[6]-4:N-3:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O)	H(CC[6a]P[6]N)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O){1|C<4>,4|H<1>}	H(CC[6a]P[6]N)	108.1540	0.000	1	108.1540	0.000	1	107.1655	1.954	2	106.9790	0.771	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	2:2:4:1:	4:	P[6]-4:H-1:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(P[6]O[6]2O)(H)3	P[6](O[6]C[6])2(CH3)(O)	H(CP[6]HH)	C(P[6]O[6]2O)(H)3	P[6](O[6]C[6])2(CH3)(O){1|C<4>,4|H<1>}	H(CP[6]HH)	109.9273	2.726	3	109.9273	7.434	3	109.9273	7.434	3	109.9273	7.434	3	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	2:2:4:4:	4:	P[6]-4:H-1:H-1:H-1:	S[6]-2:N[6]-2:C-4:C-4:	C-4:	C(P[6]N[6]S[6]C)(H)3	P[6](S[6]Ga[6])(N[6]P[6])(CH3)2	H(CP[6]HH)	C(P[6]N[6]S[6]C)(H)3	P[6](S[6]Ga[6])(N[6]P[6])(CH3)2{2|Cl<1>,1|S<2>,2|C<3>}	H(CP[6]HH)	109.4934	0.031	5	109.4934	0.001	5	109.4934	0.001	5	109.4934	0.001	5	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	2:3:4:1:	4:	P[6]-4:Cl-1:H-1:H-1:	O[6]-2:N[6]-3:C-4:O-1:	C-4:	C(P[6]N[6]O[6]O)(Cl)(H)2	P[6](O[6]C[6,6a])(N[6]C[6]C)(CClHH)(O)	H(CP[6]ClH)	C(P[6]N[6]O[6]O)(Cl)(H)2	P[6](O[6]C[6,6a])(N[6]C[6]C)(CClHH)(O){1|H<1>,3|C<3>}	H(CP[6]ClH)	109.3593	0.506	11	109.3593	0.256	11	109.3593	0.256	11	109.3593	0.256	11	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	3:2:2:4:	4:	P[6]-4:Br-1:H-1:H-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(Br)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CBrHH)	H(CP[6]BrH)	C(P[6]C[6a]N[6]2)(Br)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CBrHH){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	H(CP[6]BrH)	109.0054	0.388	10	109.0054	0.151	10	109.0054	0.151	10	109.1840	0.118	21	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	3:2:2:4:	4:	P[6]-4:H-1:H-1:H-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(H)3	P[6](C[6a]C[6a]2)(N[6]P[6])2(CH3)	H(CP[6]HH)	C(P[6]C[6a]N[6]2)(H)3	P[6](C[6a]C[6a]2)(N[6]P[6])2(CH3){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	H(CP[6]HH)	109.4942	0.052	5	109.4942	0.003	5	109.4942	0.003	5	109.1840	0.118	21	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	3:2:2:4:	4:	P[6]-4:H-1:H-1:I-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(H)2(I)	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHI)	H(CP[6]HI)	C(P[6]C[6a]N[6]2)(H)2(I)	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHI){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	H(CP[6]HI)	109.2233	0.196	6	109.2233	0.038	6	109.2233	0.038	6	109.1840	0.118	21	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:1:1:1:	3:4:4:4:	4:	P[6]-4:H-1:H-1:H-1:	B[6]-3:C[6]-4:C-4:C-4:	C-4:	C(P[6]B[6]C[6]C)(H)3	P[6](B[6]C[6a]B[6])(C[6]C[6]HH)(CH3)2	H(CP[6]HH)	C(P[6]B[6]C[6]C)(H)3	P[6](B[6]C[6a]B[6])(C[6]C[6]HH)(CH3)2{1|P<4>,2|H<1>,3|C<3>}	H(CP[6]HH)	109.4482	0.022	6	109.4482	0.000	6	109.4482	0.000	6	109.4482	0.000	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:2:1:1:	3:2:2:4:	4:	P[6]-4:S-2:H-1:H-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(SC)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHS)	H(CP[6]HS)	C(P[6]C[6a]N[6]2)(SC)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CHHS){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	H(CP[6]HS)	108.8748	0.646	5	108.8748	0.417	5	108.8748	0.417	5	108.8748	0.417	5	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:3:1:1:	2:2:4:1:	4:	P[6]-4:C-3:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(P[6]O[6]2O)(CCN)(H)2	P[6](O[6]C[6])2(CCHH)(O)	H(CP[6]CH)	C(P[6]O[6]2O)(CCN)(H)2	P[6](O[6]C[6])2(CCHH)(O){1|C<4>,4|H<1>}	H(CP[6]CH)	108.5245	0.011	2	108.5245	0.000	2	108.5245	0.000	2	108.5245	0.000	2	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:3:2:1:	2:2:4:1:	4:	P[6]-4:C-3:O-2:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(P[6]O[6]2O)(COO)(OH)(H)	P[6](O[6]C[6])2(CCHO)(O)	H(CP[6]CO)	C(P[6]O[6]2O)(COO)(OH)(H)	P[6](O[6]C[6])2(CCHO)(O){1|C<4>,2|C<3>,2|H<1>}	H(CP[6]CO)	108.5503	0.516	3	108.5503	0.266	3	108.5503	0.266	3	108.5503	0.266	3	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:1:1:	2:2:4:1:	4:	P[6]-4:C-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(P[6]O[6]2O)(CCHH)(H)2	P[6](O[6]C[5,6])(O[6]C[6])(CCHH)(O)	H(CP[6]CH)	C(P[6]O[6]2O)(CCHH)(H)2	P[6](O[6]C[5,6])(O[6]C[6])(CCHH)(O){1|C<3>,2|C<4>,2|H<1>}	H(CP[6]CH)	107.9870	0.017	2	107.9870	0.000	2	107.9870	0.000	2	108.2560	0.044	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:1:1:	2:2:4:1:	4:	P[6]-4:P[6]-4:H-1:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(P[6]O[6]2O)2(H)2	P[6](O[6]C[6])2(CP[6]HH)(O)	H(CP[6]2H)	C(P[6]O[6]2O)2(H)2	P[6](O[6]C[6])2(CP[6]HH)(O){1|C<4>,4|H<1>}	H(CP[6]2H)	108.3905	0.038	4	108.3905	0.001	4	108.3905	0.001	4	108.2560	0.044	6	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:1:1:	3:2:2:4:	4:	P[6]-4:C-4:H-1:H-1:	C[6a]-3:N[6]-2:N[6]-2:C-4:	C-4:	C(P[6]C[6a]N[6]2)(CH3)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CCHH)	H(CP[6]CH)	C(P[6]C[6a]N[6]2)(CH3)(H)2	P[6](C[6a]C[6a]2)(N[6]P[6])2(CCHH){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	H(CP[6]CH)	108.9012	0.156	10	108.9012	0.024	10	108.9012	0.024	10	108.9012	0.024	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:1:1:	4:4:4:1:	4:	C[5]-4:P[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:S-1:	C-4:	C(C[5]C[5]2Fe)(P[6]C[6]2S)(H)2	P[6](C[6]O[6]HH)2(CC[5]HH)(S)	H(CC[5]P[6]H)	C(C[5]C[5]2Fe)(P[6]C[6]2S)(H)2	P[6](C[6]O[6]HH)2(CC[5]HH)(S){1|P<4>}	H(CC[5]P[6]H)	109.4325	0.006	2	109.4325	0.000	2	109.4325	0.000	2	108.7173	0.682	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:1:1:	4:4:4:1:	4:	P[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:Se-1:	C-4:	C(P[6]C[6,6]C[6]Se)(CCCH)(H)2	P[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(Se)	H(CP[6]CH)	C(P[6]C[6,6]C[6]Se)(CCCH)(H)2	P[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(Se){2|C<4>,6|H<1>}	H(CP[6]CH)	108.0020	0.007	2	108.0020	0.000	2	108.0020	0.000	2	108.7173	0.682	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:2:1:	2:2:4:1:	4:	P[6]-4:P[6]-4:C-2:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:	C(P[6]O[6]2O)2(CN)(H)	P[6](O[6]C[6])2(CP[6]CH)(O)	H(CP[6]2C)	C(P[6]O[6]2O)2(CN)(H)	P[6](O[6]C[6])2(CP[6]CH)(O){1|C<4>,4|H<1>}	H(CP[6]2C)	108.7595	0.055	4	108.7595	0.003	4	108.7595	0.003	4	108.7595	0.003	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:2:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-2:C-4:C-4:	C-4:	C(P[6]C[6,6a]N[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a]C[6a])(N[6]P[6])(CCCH)2	H(CP[6]CC)	C(P[6]C[6,6a]N[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a]C[6a])(N[6]P[6])(CCCH)2{1|B<4>,1|F<1>,2|C<3>,2|C<4>}	H(CP[6]CC)	107.2875	1.982	2	107.2875	3.928	2	107.2875	3.928	2	106.8721	1.273	8	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:2:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6,6a]-3:S[6]-2:C-4:C-4:	C-4:	C(P[6]C[6,6a]S[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(S[6]P[6])(CCCH)2	H(CP[6]CC)	C(P[6]C[6,6a]S[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(S[6]P[6])(CCCH)2{1|H<1>,2|S<1>,3|C<3>}	H(CP[6]CC)	106.3285	0.833	4	106.3285	0.694	4	106.3285	0.694	4	106.8721	1.273	8	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:2:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6]-3:N[6]-2:C-4:C-4:	C-4:	C(P[6]C[6]N[6]C)(CH3)2(H)	P[6](C[6]N[6]N)(N[6]C[6])(CCCH)2	H(CP[6]CC)	C(P[6]C[6]N[6]C)(CH3)2(H)	P[6](C[6]N[6]N)(N[6]C[6])(CCCH)2{1|N<2>,1|P<4>}	H(CP[6]CC)	107.5440	0.684	2	107.5440	0.469	2	107.5440	0.469	2	106.8721	1.273	8	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:3:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6,6a]-3:N[6]-3:C-4:C-4:	C-4:	C(P[6]C[6,6a]N[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a]C[6a])(N[6]Nb[5,6]C[6a])(CCCH)2	H(CP[6]CC)	C(P[6]C[6,6a]N[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a]C[6a])(N[6]Nb[5,6]C[6a])(CCCH)2{2|Cl<1>,1|H<1>,1|N<2>,1|N<3>,1|P<4>,4|C<3>}	H(CP[6]CC)	107.1082	0.949	4	107.1082	0.901	4	107.1082	0.901	4	107.1082	0.901	4	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:4:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:C-4:	C-4:	C(P[6]C[6,6a]B[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]P[6]HH)(CCCH)2	H(CP[6]CC)	C(P[6]C[6,6a]B[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]P[6]HH)(CCCH)2{1|B<4>,1|C<4>,1|H<1>,3|C<3>}	H(CP[6]CC)	107.0327	0.661	4	107.2280	0.371	10	107.2280	0.371	10	107.2280	0.371	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:4:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:C-4:	C-4:	C(P[6]C[6,6a]B[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]P[6]HH)(CCCH)2	H(CP[6]CC)	C(P[6]C[6,6a]B[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]P[6]HH)(CCCH)2{1|B<4>,1|H<1>,4|C<3>}	H(CP[6]CC)	107.2735	0.636	2	107.2280	0.371	10	107.2280	0.371	10	107.2280	0.371	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	3:4:4:4:	4:	P[6]-4:C-4:C-4:H-1:	C[6,6a]-3:B[6]-4:C-4:C-4:	C-4:	C(P[6]C[6,6a]B[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]P[6]HH)(CCCH)2	H(CP[6]CC)	C(P[6]C[6,6a]B[6]C)(CH3)2(H)	P[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]P[6]HH)(CCCH)2{1|B<4>,2|H<1>,3|C<3>}	H(CP[6]CC)	107.4005	0.671	4	107.2280	0.371	10	107.2280	0.371	10	107.2280	0.371	10	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	4:2:4:4:	4:	P[6]-4:C-4:C-4:H-1:	B[6]-4:N[6]-2:C-4:C-4:	C-4:	C(P[6]B[6]N[6]C)(CH3)2(H)	P[6](B[6]C[6,6a]C[6a]2)(N[6]P[6])(CCCH)2	H(CP[6]CC)	C(P[6]B[6]N[6]C)(CH3)2(H)	P[6](B[6]C[6,6a]C[6a]2)(N[6]P[6])(CCCH)2{2|C<4>,6|C<3>}	H(CP[6]CC)	106.8355	2.372	2	106.8355	5.628	2	106.8355	5.628	2	106.8355	5.628	2	108.3253	1.568	142	108.5143	1.509	181
490	849	951	0:SP3_SP-NON_SP3	C	P[6]	H	4:4:4:1:	4:4:4:4:	4:	P[6]-4:C-4:C-4:H-1:	Ga[6]-4:C[6]-4:C-4:C-4:	C-4:	C(P[6]Ga[6]C[6]C)(CH3)2(H)	P[6](Ga[6]Ga[6]P[6]I)(C[6]B[6]HH)(CCCH)2	H(CP[6]CC)	C(P[6]Ga[6]C[6]C)(CH3)2(H)	P[6](Ga[6]Ga[6]P[6]I)(C[6]B[6]HH)(CCCH)2{1|I<1>,2|C<3>,2|P<4>,3|C<4>}	H(CP[6]CC)	106.3211	0.562	8	106.3211	0.316	8	106.3211	0.316	8	106.3211	0.316	8	108.3253	1.568	142	108.5143	1.509	181
490	849	956	0:SP3_SP3_SP3	C	P[6]	N	3:4:3:1:	4:2:2:1:	4:4:1:	C[6a]-3:P[6]-4:N-3:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O){1|C<3>,1|C<4>,3|H<1>}	N(CC[6a]P[6]H)(CC[6a]HH)(H)	110.0000	0.000	1	110.0000	0.000	1	110.0000	0.000	1	108.6530	3.629	2	108.6530	3.629	2	108.6530	3.629	2
490	849	956	0:SP3_SP3_SP3	C	P[6]	N	3:4:3:1:	4:2:2:1:	4:4:1:	C[6a]-3:P[6]-4:N-3:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O)	N(CC[6a]P[6]H)(PO3)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	P[6](CC[6a]HN)(O[6]C[6])2(O){1|C<4>,4|H<1>}	N(CC[6a]P[6]H)(PO3)(H)	107.3060	0.000	1	107.3060	0.000	1	107.3060	0.000	1	108.6530	3.629	2	108.6530	3.629	2	108.6530	3.629	2
490	849	983	0:SP3_SP1_SP3	C	P[6]	C	3:4:2:1:	4:2:2:1:	4:1:	C[6a]-3:P[6]-4:C-2:H-1:	C-4:O[6]-2:O[6]-2:O-1:	C-4:N-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(CN)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O)	C(CC[6a]P[6]H)(N)	C(C[6a]C[6a]2)(P[6]O[6]2O)(CN)(H)	P[6](CC[6a]CH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	C(CC[6a]P[6]H)(N)	107.0460	0.000	1	107.0460	0.000	1	107.0460	0.000	1	107.0460	0.000	1	108.7364	1.613	5	108.7364	1.613	5
490	849	983	0:SP3_SP1_SP3	C	P[6]	C	4:4:2:1:	2:2:4:1:	4:1:	P[6]-4:P[6]-4:C-2:H-1:	O[6]-2:O[6]-2:C-4:O-1:	C-4:N-1:	C(P[6]O[6]2O)2(CN)(H)	P[6](O[6]C[6])2(CP[6]CH)(O)	C(CP[6]2H)(N)	C(P[6]O[6]2O)2(CN)(H)	P[6](O[6]C[6])2(CP[6]CH)(O){1|C<4>,4|H<1>}	C(CP[6]2H)(N)	109.1590	0.979	4	109.1590	0.959	4	109.1590	0.959	4	109.1590	0.959	4	108.7364	1.613	5	108.7364	1.613	5
490	853	951	0:SP3_SP-NON_SP2	C	C[3a]	H	3:1:1:1:	3:3:4:	4:	C[3a]-3:H-1:H-1:H-1:	Si[3a]-3:C[3a]-3:C-4:	C-4:	C(C[3a]Si[3a]C[3a])(H)3	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	H(CC[3a]HH)	C(C[3a]Si[3a]C[3a])(H)3	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CH3)	H(CC[3a]HH)	109.4654	0.038	5	109.4654	0.001	5	109.4654	0.001	5	109.4654	0.001	5	109.0561	0.381	8	109.0561	0.381	8
490	853	951	0:SP3_SP-NON_SP2	C	C[3a]	H	3:4:1:1:	3:3:4:	4:	C[3a]-3:C-4:H-1:H-1:	Si[3a]-3:C[3a]-3:C-4:	C-4:	C(C[3a]Si[3a]C[3a])(CH3)(H)2	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	H(CC[3a]CH)	C(C[3a]Si[3a]C[3a])(CH3)(H)2	C[3a](Si[3a]C[3a]Si)(C[3a]Si[3a]C)(CCHH)	H(CC[3a]CH)	108.3740	0.464	3	108.3740	0.215	3	108.3740	0.215	3	108.3740	0.215	3	109.0561	0.381	8	109.0561	0.381	8
490	854	856	0:SP3_SP2_SP3	C	N[3x6]	N[6]	4:3:1:1:	4:4:4:4:	4:3:3:	N[3x6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C[6]-3:C[6]-3:	C(N[3x6]C[6,6]3)(N[6]C[6]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CN[6]HH)	N[6](CN[3x6]HH)(C[6]C[6]H)2	C(N[3x6]C[6,6]3)(N[6]C[6]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CN[6]HH){1|N<4>,6|H<1>}	N[6](CN[3x6]HH)(C[6]C[6]H)2{1|C<3>,2|H<1>}	113.6810	0.396	4	113.6810	0.157	4	113.6810	0.157	4	113.6810	0.157	4	113.6810	0.157	4	113.6810	0.157	4
490	854	880	0:SP3_SP3_SP3	C	N[6]	Si	4:4:1:1:	4:4:4:1:	3:4:4:4:	N[6]-4:Si-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-4:C-4:	C(N[6]C[6]2H)(SiC[6a]CC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H)	Si(C[6a]C[6a]2)(CC[6a]HH)(CN[6]HH)(CH3)	C(N[6]C[6]2H)(SiC[6a]CC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H){1|C<4>,4|H<1>}	Si(C[6a]C[6a]2)(CC[6a]HH)(CN[6]HH)(CH3)	121.1290	0.000	1	121.1290	0.000	1	121.1290	0.000	1	119.8500	1.244	3	121.9569	4.462	7	121.9569	4.462	7
490	854	880	0:SP3_SP3_SP3	C	N[6]	Si	4:4:1:1:	4:4:4:1:	3:4:4:4:	N[6]-4:Si-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:Si-4:C-4:C-4:	C(N[6]C[6]2H)(SiC[6a]SiC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H)	Si(C[6a]C[6a]2)(SiC[6a]2C)(CN[6]HH)(CH3)	C(N[6]C[6]2H)(SiC[6a]SiC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H){1|C<4>,4|H<1>}	Si(C[6a]C[6a]2)(SiC[6a]2C)(CN[6]HH)(CH3)	119.2105	0.187	2	119.2105	0.035	2	119.2105	0.035	2	119.8500	1.244	3	121.9569	4.462	7	121.9569	4.462	7
490	854	880	0:SP3_SP3_SP3	C	N[6]	Si	4:4:1:1:	4:4:4:4:	3:4:4:4:	N[6]-4:Si-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C-4:Ge-4:C-4:	C(N[6]C[6]2C)(SiC[6a]GeC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(CH3)	Si(C[6a]C[6a]2)(CN[6]HH)(GeC3)(CH3)	C(N[6]C[6]2C)(SiC[6a]GeC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(CH3){1|C<4>,4|H<1>}	Si(C[6a]C[6a]2)(CN[6]HH)(GeC3)(CH3)	123.5370	0.571	4	123.5370	0.326	4	123.5370	0.326	4	123.5370	0.326	4	121.9569	4.462	7	121.9569	4.462	7
490	854	893	0:SP3_SP3_SP3	C	N[3x6]	O	4:2:1:1:	4:4:4:4:	4:1:	N[3x6]-4:O-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:	C(N[3x6]C[6,6]3)(OH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHO)	O(CN[3x6]HH)(H)	C(N[3x6]C[6,6]3)(OH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHO){3|C<4>}	O(CN[3x6]HH)(H)	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1	111.1020	0.000	1
490	854	924	0:SP3_SP-NON_SP3	C	N[3x6]	Br	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:Br-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(Br)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CBrHH)	Br(CN[3x6]HH)	C(N[3x6]C[6,6]3)(Br)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CBrHH){1|N<4>,6|H<1>}	Br(CN[3x6]HH)	113.4150	0.000	1	113.4150	0.000	1	113.4150	0.000	1	113.4150	0.000	1	113.4150	0.000	1	113.4150	0.000	1
490	854	930	0:SP3_SP2_SP3	C	N[3x6]	C	4:3:1:1:	4:4:4:4:	4:1:1:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:O-1:O-1:	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH)	C(CN[3x6]HH)(O)2	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH){1|C<3>,1|C<4>,5|H<1>}	C(CN[3x6]HH)(O)2	118.4740	0.000	1	118.4740	0.000	1	117.8997	0.070	7	117.8997	0.070	7	116.9591	1.268	15	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[3x6]	C	4:3:1:1:	4:4:4:4:	4:1:1:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:O-1:O-1:	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	C(CN[3x6]HH)(O)2	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	C(CN[3x6]HH)(O)2	117.8040	0.085	6	117.8040	0.007	6	117.8997	0.070	7	117.8997	0.070	7	116.9591	1.268	15	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[3x6]	C	4:3:1:1:	4:4:4:4:	4:2:1:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:O-2:O-1:	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	C(CN[3x6]HH)(OD)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	C(CN[3x6]HH)(OD)(O)	116.5763	0.247	3	116.5763	0.061	3	116.5888	0.041	6	116.5888	0.041	6	116.9591	1.268	15	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[3x6]	C	4:3:1:1:	4:4:4:4:	4:2:1:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:O-2:O-1:	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	C(CN[3x6]HH)(OH)(O)	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	C(CN[3x6]HH)(OH)(O)	116.6013	0.203	3	116.6013	0.041	3	116.5888	0.041	6	116.5888	0.041	6	116.9591	1.268	15	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[3x6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:	C(N[3x6]C[6,6]3)(CCH)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH)	C(CN[3x6]HH)(CHH)(H)	C(N[3x6]C[6,6]3)(CCH)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH){1|Ru<6>,3|C<4>}	C(CN[3x6]HH)(CHH)(H)	114.2340	0.000	1	114.2340	0.000	1	114.2340	0.000	1	114.7775	0.591	2	116.9591	1.268	15	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[3x6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:N-3:O-1:	C(N[3x6]C[6,6]3)(CNO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH)	C(CN[3x6]HH)(NCC)(O)	C(N[3x6]C[6,6]3)(CNO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH){1|C<3>,1|C<4>,5|H<1>}	C(CN[3x6]HH)(NCC)(O)	115.3210	0.000	1	115.3210	0.000	1	115.3210	0.000	1	114.7775	0.591	2	116.9591	1.268	15	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:3:4:4:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CCHH)(CH3)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CCHH)(CH3){2|C<3>,2|C<4>,3|H<1>}	C(CN[6]HH)(CHH)(H)	114.2130	0.000	1	114.2130	0.000	1	114.2130	0.000	1	114.2130	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:3:4:	4:4:3:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:C-4:	C-4:C-4:C-3:	C(N[6]C[6]2C)(CCC)(H)2	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH)	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2C)(CCC)(H)2	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH){1|C<4>,4|H<1>}	C(CN[6]HH)(CH3)(CHH)	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	3:4:3:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(N[6]C[6]2H)(CC[6a]C)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	C(N[6]C[6]2H)(CC[6a]C)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	C(C[6a]C[6a]2)(CN[6]HH)(CFH)	111.7970	0.000	1	111.7970	0.000	1	111.7970	0.000	1	111.7970	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:1:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(N[6]C[6]2H)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	C(CN[6]HH)(O)2	C(N[6]C[6]2H)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	C(CN[6]HH)(O)2	112.6580	0.000	1	112.6580	0.000	1	112.6580	0.000	1	112.6580	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:2:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:O-1:	C(N[6]C[6]2H)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2H)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	C(CN[6]HH)(OH)(O)	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CN[6]HH)(CHH)(H)	113.8640	0.000	1	113.8640	0.000	1	111.7710	8.761	2	111.8918	2.071	13	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	C(CN[6]HH)(CCC)(H)	109.6780	0.000	1	109.6780	0.000	1	111.7710	8.761	2	111.8918	2.071	13	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)(H)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)(H){2|H<1>,3|C<4>}	C(CN[6]HH)(CHH)(H)	114.1890	0.000	1	114.1890	0.000	1	111.9137	1.605	11	111.8918	2.071	13	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	C(CN[6]HH)(CC[6a]H)(H)	111.7438	1.205	8	111.6931	1.294	9	111.9137	1.605	11	111.8918	2.071	13	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	C(CN[6]HH)(CC[6a]H)(H)	111.2880	0.000	1	111.6931	1.294	9	111.9137	1.605	11	111.8918	2.071	13	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:1:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	C(CN[6]HH)(CHH)(H)	111.6240	0.000	1	111.6240	0.000	1	111.9137	1.605	11	111.8918	2.071	13	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:2:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C-4:C-3:H-1:	C(N[6]C[6]2N)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(NS)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2N)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(NS){1|O<2>,4|H<1>}	C(CN[6]HH)(CCC)(H)	110.3780	0.000	1	110.3780	0.000	1	111.2695	1.590	2	111.2695	1.590	2	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:2:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C-4:C-3:H-1:	C(N[6]C[6]2N)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(NS)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2N)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(NS){1|O<2>,4|H<1>}	C(CN[6]HH)(CHH)(H)	112.1610	0.000	1	112.1610	0.000	1	111.2695	1.590	2	111.2695	1.590	2	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:4:	4:2:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2C)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2C)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	C(CN[6]HH)(OC)(O)	116.1890	0.000	1	116.1890	0.000	1	116.1890	0.000	1	116.1890	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:4:	4:2:2:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-2:O-2:	C(N[6]C[6]2C)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CN[6]HH)(OCu)2	C(N[6]C[6]2C)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	C(CN[6]HH)(OCu)2	115.3540	0.907	2	115.3540	0.822	2	115.3540	0.822	2	115.3540	0.822	2	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCHH)(CH3)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCHH)(CH3){2|C<3>,2|H<1>}	C(CN[6]HH)(CCC)(H)	114.2990	0.000	1	114.2990	0.000	1	114.5702	0.668	5	114.5702	0.668	5	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCCH)(CCHH)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCCH)(CCHH){1|C<4>,4|H<1>}	C(CN[6]HH)(CC[6a]H)(H)	114.6740	0.000	1	114.6740	0.000	1	114.5702	0.668	5	114.5702	0.668	5	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|C<4>,4|H<1>}	C(CN[6]HH)(CHH)(H)	115.1685	0.902	2	114.6260	1.289	3	114.5702	0.668	5	114.5702	0.668	5	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|O<2>,4|H<1>}	C(CN[6]HH)(CHH)(H)	113.5410	0.000	1	114.6260	1.289	3	114.5702	0.668	5	114.5702	0.668	5	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:4:1:	4:4:4:4:	3:4:1:	N[6]-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)(CCHH)	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)(CCHH){1|C<4>,4|H<1>}	C(N[6]C[6,6a]C[6])(CN[6]CH)(O)	113.1570	0.000	1	113.1570	0.000	1	113.1570	0.000	1	113.1570	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	930	0:SP3_SP2_SP3	C	N[6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	N[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(N[6]C[6]2H)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)(H)	C(CN[6]CH)(O)2	C(N[6]C[6]2H)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	C(CN[6]CH)(O)2	109.5850	0.000	1	109.5850	0.000	1	109.5850	0.000	1	109.5850	0.000	1	112.8603	3.859	30	114.2265	6.765	45
490	854	931	0:SP3_SP3_SPD5	C	N[6]	Si[5]	5:4:1:1:	4:4:4:1:	2:2:4:4:1:	Si[5]-5:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-4:F-1:	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H)	Si[5](O[5]C[5])(O[5]N[5])(CN[6]HH)(CH3)(F)	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H){1|C<4>,4|H<1>}	Si[5](O[5]C[5])(O[5]N[5])(CN[6]HH)(CH3)(F){1|C<3>}	117.5380	0.000	1	117.5380	0.000	1	118.9997	1.650	3	118.9997	1.650	3	118.9997	1.650	3	118.9997	1.650	3
490	854	931	0:SP3_SP3_SPD5	C	N[6]	Si[5]	5:4:1:1:	4:4:4:1:	2:2:4:4:1:	Si[5]-5:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-4:F-1:	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H)	Si[5](O[5]C[5])2(CN[6]HH)(CH3)(F)	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H){1|C<4>,4|H<1>}	Si[5](O[5]C[5])2(CN[6]HH)(CH3)(F){1|O<1>,2|H<1>}	119.9490	0.000	1	119.7305	0.095	2	118.9997	1.650	3	118.9997	1.650	3	118.9997	1.650	3	118.9997	1.650	3
490	854	931	0:SP3_SP3_SPD5	C	N[6]	Si[5]	5:4:1:1:	4:4:4:1:	2:2:4:4:1:	Si[5]-5:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-4:F-1:	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H)	Si[5](O[5]C[5])2(CN[6]HH)(CH3)(F)	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H){1|C<4>,4|H<1>}	Si[5](O[5]C[5])2(CN[6]HH)(CH3)(F){2|O<1>}	119.5120	0.000	1	119.7305	0.095	2	118.9997	1.650	3	118.9997	1.650	3	118.9997	1.650	3	118.9997	1.650	3
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:3:3:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)2(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)2(CH3){1|N<4>,6|H<1>}	H(CN[3x6]HH)	112.3520	4.840	3	112.3520	23.424	3	112.3520	23.424	3	112.3520	23.424	3	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:2:4:	4:	N[3x6]-4:H-1:H-1:H-1:	Ga[6,6]-4:C[6,6]-4:O[6,6]-2:C-4:	C-4:	C(N[3x6]Ga[6,6]C[6,6]O[6,6])(H)3	N[3x6](Ga[6,6]O[6,6]CC)(C[6,6]C[6,6]HH)(O[6,6]Ga[6,6])(CH3)	H(CN[3x6]HH)	C(N[3x6]Ga[6,6]C[6,6]O[6,6])(H)3	N[3x6](Ga[6,6]O[6,6]CC)(C[6,6]C[6,6]HH)(O[6,6]Ga[6,6])(CH3){1|N<4>,2|C<4>,2|H<1>}	H(CN[3x6]HH)	109.4765	0.024	6	109.4765	0.001	6	109.4765	0.001	6	109.4765	0.001	6	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:3:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]C)(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]C)(CH3){6|C<4>}	H(CN[3x6]HH)	109.4490	0.052	3	109.4490	0.003	3	109.4490	0.003	3	109.4490	0.003	3	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:Br-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(Br)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CBrHH)	H(CN[3x6]BrH)	C(N[3x6]C[6,6]3)(Br)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CBrHH){1|N<4>,6|H<1>}	H(CN[3x6]BrH)	108.9185	0.028	2	108.9185	0.001	2	108.9185	0.001	2	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:Cl-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(Cl)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CClHH)	H(CN[3x6]ClH)	C(N[3x6]C[6,6]3)(Cl)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CClHH){1|N<3>,6|H<1>}	H(CN[3x6]ClH)	108.8817	0.641	9	109.0876	0.195	22	109.0876	0.195	22	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:Cl-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(Cl)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CClHH)	H(CN[3x6]ClH)	C(N[3x6]C[6,6]3)(Cl)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CClHH){1|N<4>,6|H<1>}	H(CN[3x6]ClH)	109.2302	0.113	13	109.0876	0.195	22	109.0876	0.195	22	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:F-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(F)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CFHH)	H(CN[3x6]FH)	C(N[3x6]C[6,6]3)(F)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CFHH){1|C<4>,1|O<2>,5|H<1>}	H(CN[3x6]FH)	110.0227	0.066	3	110.0694	0.005	7	110.0694	0.005	7	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:F-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(F)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CFHH)	H(CN[3x6]FH)	C(N[3x6]C[6,6]3)(F)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CFHH){1|N<3>,6|H<1>}	H(CN[3x6]FH)	110.1280	0.072	2	110.0694	0.005	7	110.0694	0.005	7	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:F-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(F)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CFHH)	H(CN[3x6]FH)	C(N[3x6]C[6,6]3)(F)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CFHH){1|N<4>,6|H<1>}	H(CN[3x6]FH)	110.0810	0.010	2	110.0694	0.005	7	110.0694	0.005	7	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CH3){1|C<3>,1|C<4>,5|H<1>}	H(CN[3x6]HH)	108.9169	1.541	9	109.0617	1.795	12	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CH3){1|N<4>,6|H<1>}	H(CN[3x6]HH)	109.4960	0.032	3	109.0617	1.795	12	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3){1|C<4>,1|O<2>,5|H<1>}	H(CN[3x6]HH)	109.4780	0.042	6	109.7433	1.007	150	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3){1|N<3>,6|H<1>}	H(CN[3x6]HH)	109.4624	0.034	15	109.7433	1.007	150	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3){1|N<4>,4|H<1>}	H(CN[3x6]HH)	111.4647	2.643	3	109.7433	1.007	150	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]C[6,6]HH)3(CH3){1|N<4>,6|H<1>}	H(CN[3x6]HH)	109.7484	1.002	126	109.7433	1.007	150	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CH3){1|Cu<4>,3|C<4>}	H(CN[3x6]HH)	109.4678	0.030	5	109.1774	0.635	23	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CH3){1|O<1>,3|C<4>}	H(CN[3x6]HH)	109.4943	0.040	3	109.1774	0.635	23	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CH3){1|Ru<6>,3|C<4>}	H(CN[3x6]HH)	109.0173	0.958	15	109.1774	0.635	23	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:1:1:1:	4:4:4:4:	4:	N[3x6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)3(CH3)	H(CN[3x6]HH)	C(N[3x6]C[6,6]3)(H)3	N[3x6](C[6,6]N[3x6]HH)3(CH3){2|H<1>,3|C<4>}	H(CN[3x6]HH)	109.4510	0.023	3	109.4510	0.001	3	109.6259	1.039	188	109.5796	0.949	219	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:2:1:1:	4:4:4:4:	4:	N[3x6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	H(CN[3x6]CH)	109.3560	0.038	2	109.3544	0.017	16	109.3544	0.017	16	109.3611	0.016	18	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:2:1:1:	4:4:4:4:	4:	N[3x6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	H(CN[3x6]CH)	109.3542	0.141	14	109.3544	0.017	16	109.3544	0.017	16	109.3611	0.016	18	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:2:1:1:	4:4:4:4:	4:	N[3x6]-4:O-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(OH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHO)	H(CN[3x6]HO)	C(N[3x6]C[6,6]3)(OH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHO){3|C<4>}	H(CN[3x6]HO)	109.4145	0.032	2	109.4145	0.001	2	109.4145	0.001	2	109.3611	0.016	18	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CCH)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCH)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH){1|Ru<6>,3|C<4>}	H(CN[3x6]CH)	108.7115	0.016	2	108.7115	0.000	2	108.0618	0.080	29	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CNO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CNO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH){1|C<3>,1|C<4>,5|H<1>}	H(CN[3x6]CH)	108.4590	0.014	2	108.4590	0.000	2	108.0618	0.080	29	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH){1|C<3>,1|C<4>,5|H<1>}	H(CN[3x6]CH)	107.6535	0.006	2	107.6535	0.000	2	108.0618	0.080	29	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(COO)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	H(CN[3x6]CH)	108.0062	0.176	23	108.0062	0.031	23	108.0618	0.080	29	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[3x6]HH)3(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[3x6]HH)3(CC[6a]HH){3|C<4>,3|N<3>}	H(CN[3x6]C[6a]H)	108.5885	0.049	2	108.6115	0.002	4	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[3x6]HH)3(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[3x6]HH)3(CC[6a]HH){3|H<1>,3|N<3>}	H(CN[3x6]C[6a]H)	108.6345	0.029	2	108.6115	0.002	4	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[4x6]HH)3(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[4x6]HH)3(CC[6a]HH){3|C<4>,3|N<3>}	H(CN[3x6]C[6a]H)	108.5950	0.078	4	108.5950	0.006	4	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CC[6a]HH){1|C<3>,1|C<4>,5|H<1>}	H(CN[3x6]C[6a]H)	108.2318	0.112	6	108.2318	0.012	6	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CC[6a]HH){1|N<3>,6|H<1>}	H(CN[3x6]C[6a]H)	108.5364	0.242	18	108.5743	0.063	24	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CC[6a]HH){1|N<4>,6|H<1>}	H(CN[3x6]C[6a]H)	108.6880	0.267	6	108.5743	0.063	24	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:C[6a]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CC[6a]HH)	H(CN[3x6]C[6a]H)	C(N[3x6]C[6,6]3)(C[6a]C[6a]2)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CC[6a]HH){3|C<4>}	H(CN[3x6]C[6a]H)	108.4513	0.202	6	108.4513	0.041	6	108.5161	0.056	44	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(NHH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHN)	H(CN[3x6]HN)	C(N[3x6]C[6,6]3)(NHH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHN){2|H<1>,3|C<4>}	H(CN[3x6]HN)	109.4130	0.025	2	109.4130	0.001	2	109.4130	0.001	2	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:3:1:1:	4:4:4:4:	4:	N[3x6]-4:N[6]-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(N[6]C[6]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CN[6]HH)	H(CN[3x6]N[6]H)	C(N[3x6]C[6,6]3)(N[6]C[6]2)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CN[6]HH){1|N<4>,6|H<1>}	H(CN[3x6]N[6]H)	108.8106	0.120	8	108.8106	0.014	8	108.8106	0.014	8	108.4073	0.147	83	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CBrHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CBrHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	H(CN[3x6]CH)	108.8532	0.049	9	108.8587	0.002	11	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CBrHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CBrHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	H(CN[3x6]CH)	108.8835	0.028	2	108.8587	0.002	11	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH){1|C<3>,1|C<4>,5|H<1>}	H(CN[3x6]CH)	108.2115	0.005	2	108.2115	0.000	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	H(CN[3x6]CH)	108.3640	0.310	24	108.4135	0.091	30	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	H(CN[3x6]CH)	108.6115	0.168	6	108.4135	0.091	30	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH){3|C<4>}	H(CN[3x6]CH)	108.5345	0.005	2	108.5345	0.000	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CCHH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CCHH){3|C<4>}	H(CN[3x6]CH)	108.6775	0.006	2	108.6775	0.000	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CClHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CClHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	H(CN[3x6]CH)	108.8085	0.005	2	108.8085	0.000	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CFHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CFHH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	H(CN[3x6]CH)	108.3010	0.013	2	108.3010	0.000	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]C[6,6]CH)(C[6,6]C[6,6]HH)2(CCHH){1|C<3>,1|C<4>,5|H<1>}	H(CN[3x6]CH)	108.4170	0.000	1	108.4170	0.000	1	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	H(CN[3x6]CH)	108.4802	0.254	12	108.4335	0.092	18	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	H(CN[3x6]CH)	108.3400	0.393	6	108.4335	0.092	18	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CH3)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH){1|Cu<4>,3|C<4>}	H(CN[3x6]CH)	108.8390	0.000	2	108.8390	0.000	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CHHO)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CHHO)(H)2	N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH)(CCHH){1|Ru<8>,3|C<4>}	H(CN[3x6]CH)	107.7125	0.054	2	107.7125	0.003	2	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[3x6]	H	4:4:1:1:	4:4:4:4:	4:	N[3x6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:	C(N[3x6]C[6,6]3)(CN[6]HH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	H(CN[3x6]CH)	C(N[3x6]C[6,6]3)(CN[6]HH)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	H(CN[3x6]CH)	108.1642	0.112	4	108.1642	0.013	4	108.4731	0.109	78	108.4731	0.109	78	109.1400	1.048	410	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[5x6]	H	4:1:1:1:	4:4:4:4:	4:	N[5x6]-4:H-1:H-1:H-1:	Ga[5x6]-4:Ga[6,6]-4:Ga[6x6]-4:C-4:	C-4:	C(N[5x6]Ga[5x6]Ga[6,6]Ga[6x6])(H)3	N[5x6](Ga[5x6]N[6,6]N[6x6]H)(Ga[6,6]N[6,6]HH)(Ga[6x6]N[5x6]2H)(CH3)	H(CN[5x6]HH)	C(N[5x6]Ga[5x6]Ga[6,6]Ga[6x6])(H)3	N[5x6](Ga[5x6]N[6,6]N[6x6]H)(Ga[6,6]N[6,6]HH)(Ga[6x6]N[5x6]2H)(CH3){4|Ga<4>,1|H<1>,2|C<3>,2|C<4>}	H(CN[5x6]HH)	109.4522	0.043	6	109.4522	0.002	6	109.4522	0.002	6	109.4522	0.002	6	109.4522	0.002	6	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:1:	4:	N[6,6]-4:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[3x6]C[6,6]H)(H)3	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H)	H(CN[6,6]HH)	C(N[6,6]C[3x6]C[6,6]H)(H)3	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	H(CN[6,6]HH)	109.4705	0.013	2	109.4658	0.000	5	109.4658	0.000	5	109.4785	0.001	11	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:1:	4:	N[6,6]-4:H-1:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[3x6]C[6,6]H)(H)3	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H)	H(CN[6,6]HH)	C(N[6,6]C[3x6]C[6,6]H)(H)3	N[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]CH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	H(CN[6,6]HH)	109.4627	0.024	3	109.4658	0.000	5	109.4658	0.000	5	109.4785	0.001	11	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:1:	4:	N[6,6]-4:H-1:H-1:H-1:	C[4,6,6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[4,6,6]C[6,6]H)(H)3	N[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CH3)(H)	H(CN[6,6]HH)	C(N[6,6]C[4,6,6]C[6,6]H)(H)3	N[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CH3)(H){3|C<4>,4|H<1>}	H(CN[6,6]HH)	109.4973	0.025	3	109.4973	0.001	3	109.4973	0.001	3	109.4785	0.001	11	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:1:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[6,6]2H)(H)3	N[6,6](C[6,6]C[6]2H)2(CH3)(H)	H(CN[6,6]HH)	C(N[6,6]C[6,6]2H)(H)3	N[6,6](C[6,6]C[6]2H)2(CH3)(H){2|C<4>,8|H<1>}	H(CN[6,6]HH)	109.4807	0.031	3	109.4807	0.001	3	109.4807	0.001	3	109.4785	0.001	11	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[3x6]C[6]2)(H)3	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CH3)	H(CN[6,6]HH)	C(N[6,6]C[3x6]C[6]2)(H)3	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CH3){1|N<3>,1|N<4>,2|C<4>,5|H<1>}	H(CN[6,6]HH)	109.5170	0.071	2	109.5170	0.005	2	109.5170	0.005	2	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)	H(CN[6,6]HH)	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(C[6]C[6]HH)(CH3){4|C<4>,6|H<1>}	H(CN[6,6]HH)	109.5137	0.055	3	109.5137	0.003	3	109.4783	0.002	20	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)2(CH3)	H(CN[6,6]HH)	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)2(CH3){1|N<3>,2|O<2>,4|H<1>}	H(CN[6,6]HH)	109.4643	0.040	6	109.4643	0.002	6	109.4783	0.002	20	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[6,6a]HH)(C[6]C[6]HH)(CH3)	H(CN[6,6]HH)	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[6,6a]HH)(C[6]C[6]HH)(CH3){4|C<3>,4|H<1>}	H(CN[6,6]HH)	109.4627	0.030	3	109.4627	0.001	3	109.4783	0.002	20	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(CH3)	H(CN[6,6]HH)	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(CH3){2|C<4>,8|H<1>}	H(CN[6,6]HH)	109.4630	0.045	3	109.4630	0.002	3	109.4783	0.002	20	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]N[5,6]C[6]H)(C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)	H(CN[6,6]HH)	C(N[6,6]C[6,6]C[6]2)(H)3	N[6,6](C[6,6]N[5,6]C[6]H)(C[6]C[6,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,5|H<1>}	H(CN[6,6]HH)	109.4924	0.043	5	109.4924	0.002	5	109.4783	0.002	20	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:1:1:1:	4:4:4:4:	4:	N[6,6]-4:H-1:H-1:H-1:	C[6,6]-4:Ga[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]Ga[6]C[6])(H)3	N[6,6](C[6,6]Ga[6]N[6]H)(Ga[6]C[6,6]CC)(C[6]N[6]HH)(CH3)	H(CN[6,6]HH)	C(N[6,6]C[6,6]Ga[6]C[6])(H)3	N[6,6](C[6,6]Ga[6]N[6]H)(Ga[6]C[6,6]CC)(C[6]N[6]HH)(CH3){1|H<1>,1|N<3>,1|N<4>,5|C<4>}	H(CN[6,6]HH)	109.4795	0.019	2	109.4795	0.000	2	109.4795	0.000	2	109.4816	0.002	24	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:3:1:1:	4:4:4:4:	4:	N[6,6]-4:C[6a]-3:H-1:H-1:	B[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]B[6,6]C[6]2)(C[6a]C[6a]N[6a])(H)2	N[6,6](B[6,6]C[6a]O[6]2)(C[6]C[6,6a]HH)2(CC[6a]HH)	H(CN[6,6]C[6a]H)	C(N[6,6]B[6,6]C[6]2)(C[6a]C[6a]N[6a])(H)2	N[6,6](B[6,6]C[6a]O[6]2)(C[6]C[6,6a]HH)2(CC[6a]HH){6|C<3>}	H(CN[6,6]C[6a]H)	108.9045	0.022	2	108.9045	0.000	2	108.9045	0.000	2	108.7566	0.042	13	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:3:1:1:	4:4:4:4:	4:	N[6,6]-4:C[6a]-3:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[3x6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CC[6a]HH)	H(CN[6,6]C[6a]H)	C(N[6,6]C[3x6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CC[6a]HH){1|N<3>,1|N<4>,2|C<4>,5|H<1>}	H(CN[6,6]C[6a]H)	108.7963	0.266	6	108.7533	0.043	10	108.7533	0.043	10	108.7566	0.042	13	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:3:1:1:	4:4:4:4:	4:	N[6,6]-4:C[6a]-3:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[3x6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CC[6a]HH)	H(CN[6,6]C[6a]H)	C(N[6,6]C[3x6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CC[6a]HH){1|N<3>,1|N<4>,3|C<4>,4|H<1>}	H(CN[6,6]C[6a]H)	108.7065	0.046	2	108.7533	0.043	10	108.7533	0.043	10	108.7566	0.042	13	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:3:1:1:	4:4:4:4:	4:	N[6,6]-4:C[6a]-3:H-1:H-1:	C[3x6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[3x6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CC[6a]HH)	H(CN[6,6]C[6a]H)	C(N[6,6]C[3x6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[3x6]C[3x6]N[6,6]H)(C[6]C[6]HH)2(CC[6a]HH){2|C<4>,2|N<3>,5|H<1>}	H(CN[6,6]C[6a]H)	108.6710	0.028	2	108.7533	0.043	10	108.7533	0.043	10	108.7566	0.042	13	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:3:1:1:	4:4:4:4:	4:	N[6,6]-4:C[6a]-3:H-1:H-1:	C[6]-4:C[6]-4:B[6,6]-4:C-4:	C-4:	C(N[6,6]B[6,6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[6]C[6,6a]HH)2(B[6,6]O[6]2O)(CC[6a]HH)	H(CN[6,6]C[6a]H)	C(N[6,6]B[6,6]C[6]2)(C[6a]C[6a]2)(H)2	N[6,6](C[6]C[6,6a]HH)2(B[6,6]O[6]2O)(CC[6a]HH){4|C<3>}	H(CN[6,6]C[6a]H)	108.4940	0.000	1	108.4940	0.000	1	108.4940	0.000	1	108.7566	0.042	13	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:1:	4:	N[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[3x6]C[6,6]H)(CC[5a]HH)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(H)	H(CN[6,6]CH)	C(N[6,6]C[3x6]C[6,6]H)(CC[5a]HH)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	H(CN[6,6]CH)	108.0992	0.068	4	108.2022	0.028	6	108.4830	0.291	8	108.5440	0.243	10	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:1:	4:	N[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[3x6]C[6,6]H)(CC[5a]HH)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(H)	H(CN[6,6]CH)	C(N[6,6]C[3x6]C[6,6]H)(CC[5a]HH)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(H){2|C<3>,2|H<1>,3|C<4>}	H(CN[6,6]CH)	108.4080	0.023	2	108.2022	0.028	6	108.4830	0.291	8	108.5440	0.243	10	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:1:	4:	N[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:H-1:	C-4:	C(N[6,6]C[3x6]C[6,6]H)(CH3)(H)2	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H)	H(CN[6,6]CH)	C(N[6,6]C[3x6]C[6,6]H)(CH3)(H)2	N[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	H(CN[6,6]CH)	109.3255	0.057	2	109.3255	0.003	2	108.4830	0.291	8	108.5440	0.243	10	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:1:	4:	N[6,6]-4:C-4:H-1:H-1:	C[3x6]-4:C[6,6]-4:C-4:O-1:	C-4:	C(N[6,6]C[3x6]C[6,6]O)(CC[5a]HH)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(O)	H(CN[6,6]CH)	C(N[6,6]C[3x6]C[6,6]O)(CC[5a]HH)(H)2	N[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCHH)(O){2|C<3>,2|C<4>,3|H<1>}	H(CN[6,6]CH)	108.7880	0.037	2	108.7880	0.001	2	108.7880	0.001	2	108.5440	0.243	10	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:4:	4:	N[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(CCHH)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)2(CCHH)	H(CN[6,6]CH)	C(N[6,6]C[6,6]C[6]2)(CCHH)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)2(CCHH){4|C<4>}	H(CN[6,6]CH)	109.4905	0.008	2	109.4905	0.000	2	109.0978	0.343	6	109.0978	0.343	6	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:4:	4:	N[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(CH3)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)2(CCHH)	H(CN[6,6]CH)	C(N[6,6]C[6,6]C[6]2)(CH3)(H)2	N[6,6](C[6,6]N[6,6]HH)(C[6]N[6]HH)2(CCHH){4|C<4>}	H(CN[6,6]CH)	109.4605	0.016	2	109.4605	0.000	2	109.0978	0.343	6	109.0978	0.343	6	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6,6]	H	4:4:1:1:	4:4:4:4:	4:	N[6,6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:	C(N[6,6]C[6,6]C[6]2)(CHHO)(H)2	N[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)2(CCHH)	H(CN[6,6]CH)	C(N[6,6]C[6,6]C[6]2)(CHHO)(H)2	N[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)2(CCHH){1|N<3>,2|O<2>,4|H<1>}	H(CN[6,6]CH)	108.3425	0.022	2	108.3425	0.000	2	109.0978	0.343	6	109.0978	0.343	6	109.1513	0.222	64	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:3:4:1:	4:4:4:1:	4:	C[6a]-3:C[6a]-3:N[6]-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)2(N[6]C[6]2H)(H)	N[6](C[6]C[6]HH)2(CC[6a]2H)(H)	H(CC[6a]2N[6])	C(C[6a]C[6a]2)2(N[6]C[6]2H)(H)	N[6](C[6]C[6]HH)2(CC[6a]2H)(H){1|N<3>,4|H<1>}	H(CC[6a]2N[6])	107.3770	0.000	1	106.8617	0.158	6	106.8617	0.158	6	106.8617	0.158	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:3:4:1:	4:4:4:1:	4:	C[6a]-3:C[6a]-3:N[6]-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)2(N[6]C[6]2H)(H)	N[6](C[6]C[6]HH)2(CC[6a]2H)(H)	H(CC[6a]2N[6])	C(C[6a]C[6a]2)2(N[6]C[6]2H)(H)	N[6](C[6]C[6]HH)2(CC[6a]2H)(H){1|N<4>,4|H<1>}	H(CC[6a]2N[6])	106.7586	0.344	5	106.8617	0.158	6	106.8617	0.158	6	106.8617	0.158	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[5a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[5a]HH)(H)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[5a]HH)(H){1|C<3>,1|N<3>,2|H<1>}	H(CC[5a]N[6]H)	109.5340	0.041	2	109.5340	0.002	2	109.2551	0.063	14	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[5a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[5a]HH)(H)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[5a]HH)(H){1|O<2>,4|H<1>}	H(CC[5a]N[6]H)	109.2087	0.240	12	109.2087	0.058	12	109.2551	0.063	14	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[3,6]CH)(C[6]C[6]CH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[3,6]CH)(C[6]C[6]CH)(CC[6a]HH)(H){1|H<1>,1|O<2>,3|C<4>}	H(CC[6a]N[6]H)	108.5770	0.000	1	108.5770	0.000	1	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[3,6]CH)(C[6]C[6]HH)(CC[6a]HH)(H){1|O<2>,2|C<4>,2|H<1>}	H(CC[6a]N[6]H)	109.2960	0.037	2	109.2960	0.001	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5,6]C[6]H)(C[6]C[6]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	H(CC[6a]N[6]H)	109.5000	0.055	2	109.5000	0.003	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CH)(CC[6a]HH)(H){1|N<3>,2|H<1>,3|C<3>}	H(CC[6a]N[6]H)	108.8755	0.030	2	108.8755	0.001	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	H(CC[6a]N[6]H)	109.2410	0.031	2	109.2410	0.001	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	H(CC[6a]N[6]H)	109.2840	0.057	2	109.2840	0.003	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	H(CC[6a]N[6]H)	108.8440	0.010	2	108.8440	0.000	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]CH)(CC[6a]HH)(H){1|C<3>,1|H<1>,2|C<4>}	H(CC[6a]N[6]H)	108.1780	0.000	1	108.1780	0.000	1	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]HH)(H){1|C<4>,1|H<1>,2|C<3>}	H(CC[6a]N[6]H)	108.9755	0.021	2	108.9755	0.000	2	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CH)2(CC[6a]HH)(H){1|C<3>,1|H<1>,2|C<4>}	H(CC[6a]N[6]H)	108.6935	0.025	2	108.0913	2.218	4	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CH)2(CC[6a]HH)(H){1|H<1>,1|O<2>,3|C<4>}	H(CC[6a]N[6]H)	107.4890	2.281	2	108.0913	2.218	4	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|C<3>,1|C<4>,3|H<1>}	H(CC[6a]N[6]H)	108.8800	0.010	2	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|C<4>,4|H<1>}	H(CC[6a]N[6]H)	108.9424	0.366	31	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|F<1>,2|C<4>,2|H<1>}	H(CC[6a]N[6]H)	108.2970	0.051	2	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|N<3>,4|H<1>}	H(CC[6a]N[6]H)	108.7623	0.112	10	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|N<4>,4|H<1>}	H(CC[6a]N[6]H)	108.1453	1.513	7	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|O<2>,4|H<1>}	H(CC[6a]N[6]H)	108.7218	0.951	33	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){2|C<4>,3|H<1>}	H(CC[6a]N[6]H)	108.6730	0.017	2	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(H){3|C<3>}	H(CC[6a]N[6]H)	108.5775	0.019	2	108.7475	0.580	89	108.7677	0.581	109	108.8232	0.545	123	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CCHH)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CCHH){1|O<2>,4|H<1>}	H(CC[6a]N[6]H)	108.6288	0.052	6	108.6288	0.003	6	108.4452	0.044	25	108.4452	0.044	25	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3){1|C<4>,4|H<1>}	H(CC[6a]N[6]H)	108.5101	0.249	9	108.4624	0.061	11	108.4452	0.044	25	108.4452	0.044	25	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3)	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3){1|O<2>,4|H<1>}	H(CC[6a]N[6]H)	108.2475	0.019	2	108.4624	0.061	11	108.4452	0.044	25	108.4452	0.044	25	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:1:1:	4:4:4:4:	4:	C[6a]-3:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)2	H(CC[6a]N[6]H)	C(C[6a]C[6a]2)(N[6]C[6]2C)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)2{1|C<4>,4|H<1>}	H(CC[6a]N[6]H)	108.2840	0.046	8	108.2840	0.002	8	108.4452	0.044	25	108.4452	0.044	25	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH)(H)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2H)(CBHH)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH)(H){1|C<4>,4|H<1>}	H(CC[6a]N[6]C)	106.7065	0.095	2	106.7065	0.009	2	107.1487	0.591	3	107.1487	0.591	3	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:N[6]-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(N[6]C[6]2H)(CHHO)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH)(H)	H(CC[6a]N[6]C)	C(C[6a]C[6a]2)(N[6]C[6]2H)(CHHO)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH)(H){1|C<3>,1|C<4>,3|H<1>}	H(CC[6a]N[6]C)	108.0330	0.000	1	108.0330	0.000	1	107.1487	0.591	3	107.1487	0.591	3	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:3:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-4:	C-4:	C(N[6]C[6,6a]2C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])2(CH3)2	H(CN[6]HH)	C(N[6]C[6,6a]2C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])2(CH3)2{2|H<1>,5|C<3>}	H(CN[6]HH)	109.4592	0.019	6	109.4592	0.000	6	109.4592	0.000	6	109.4592	0.000	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]N[3x6]C[6])(C[6]C[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]N[3x6]C[6])(C[6]C[6]HH)(CH3)2{1|C<4>,2|C<3>,3|H<1>}	H(CN[6]HH)	109.4888	0.024	6	109.4888	0.001	6	109.4758	0.001	13	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)(CH3)2{1|C<4>,2|C<3>,3|H<1>}	H(CN[6]HH)	109.4620	0.007	2	109.4620	0.000	2	109.4758	0.001	13	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CH3)2{1|C<4>,2|C<3>,2|H<1>}	H(CN[6]HH)	109.4658	0.029	5	109.4658	0.001	5	109.4758	0.001	13	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6a]-3:B[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6a]B[6]C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6a]B[6]C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(B[6]N[6]HH)(CH3)2{1|H<1>,2|C<4>,3|C<3>}	H(CN[6]HH)	109.4685	0.034	26	109.4685	0.001	26	109.4685	0.001	26	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]N[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]N[6]HH)(CH3)2{1|C<4>,1|H<1>,3|C<3>}	H(CN[6]HH)	109.4770	0.010	3	109.4770	0.000	3	109.1890	0.755	28	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]CH)(CH3)2{1|H<1>,4|C<3>}	H(CN[6]HH)	109.4631	0.035	8	109.4631	0.001	8	109.1890	0.755	28	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(CH3)2{1|H<1>,6|C<3>}	H(CN[6]HH)	108.1488	1.555	6	108.1488	2.419	6	109.1890	0.755	28	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	3:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6,6a]C[6]C)(H)3	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(CH3)2{1|H<1>,4|C<3>}	H(CN[6]HH)	109.4784	0.033	11	109.4784	0.001	11	109.1890	0.755	28	109.3531	0.329	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:1:	4:	N[6]-4:H-1:H-1:H-1:	B[6]-4:O[6]-2:C-4:H-1:	C-4:	C(N[6]B[6]O[6]H)(H)3	N[6](B[6]C[6a]2O[6])(O[6]B[6])(CH3)(H)	H(CN[6]HH)	C(N[6]B[6]O[6]H)(H)3	N[6](B[6]C[6a]2O[6])(O[6]B[6])(CH3)(H){1|N<4>,6|C<3>}	H(CN[6]HH)	109.4545	0.030	2	109.4545	0.001	2	109.4545	0.001	2	109.4545	0.001	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-4:C-4:	C-4:	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6,6]HH)(N[6]C[6])(CH3)2	H(CN[6]HH)	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6,6]HH)(N[6]C[6])(CH3)2{1|Cl<1>,2|C<4>,2|O<2>}	H(CN[6]HH)	109.4594	0.034	10	109.4693	0.001	27	109.4659	0.001	38	109.4641	0.002	44	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-4:C-4:	C-4:	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6,6]HH)(N[6]C[6])(CH3)2	H(CN[6]HH)	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6,6]HH)(N[6]C[6])(CH3)2{2|C<4>,3|O<2>}	H(CN[6]HH)	109.4740	0.031	8	109.4693	0.001	27	109.4659	0.001	38	109.4641	0.002	44	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-4:C-4:	C-4:	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6,6]HH)(N[6]C[6])(CH3)2	H(CN[6]HH)	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6,6]HH)(N[6]C[6])(CH3)2{2|Cl<1>,2|C<4>,2|O<2>}	H(CN[6]HH)	109.4762	0.044	9	109.4693	0.001	27	109.4659	0.001	38	109.4641	0.002	44	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-4:C-4:	C-4:	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6]HH)(N[6]C[6])(CH3)2	H(CN[6]HH)	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6]HH)(N[6]C[6])(CH3)2{1|C<4>,1|H<1>,2|O<2>}	H(CN[6]HH)	109.4480	0.044	5	109.4575	0.001	11	109.4659	0.001	38	109.4641	0.002	44	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:N[6]-2:C-4:C-4:	C-4:	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6]HH)(N[6]C[6])(CH3)2	H(CN[6]HH)	C(N[6]C[6]N[6]C)(H)3	N[6](C[6]Si[6]HH)(N[6]C[6])(CH3)2{1|Cl<1>,1|O<2>,2|C<4>}	H(CN[6]HH)	109.4653	0.034	6	109.4575	0.001	11	109.4659	0.001	38	109.4641	0.002	44	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:2:4:4:	4:	N[6]-4:H-1:H-1:H-1:	Ga[6]-4:O[6]-2:C-4:C-4:	C-4:	C(N[6]Ga[6]O[6]C)(H)3	N[6](Ga[6]O[6]CC)(O[6]Ga[6])(CH3)2	H(CN[6]HH)	C(N[6]Ga[6]O[6]C)(H)3	N[6](Ga[6]O[6]CC)(O[6]Ga[6])(CH3)2{1|N<4>,2|C<4>}	H(CN[6]HH)	109.4527	0.057	6	109.4527	0.003	6	109.4527	0.003	6	109.4641	0.002	44	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:3:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(H){1|N<4>,3|H<1>}	H(CN[6]HH)	109.4453	0.051	3	109.4855	0.007	6	109.4855	0.007	6	109.4855	0.007	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:3:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)(C[6]C[6]H)(CH3)(H){2|C<4>,3|H<1>}	H(CN[6]HH)	109.5257	0.096	3	109.4855	0.007	6	109.4855	0.007	6	109.4855	0.007	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:3:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(CH3){1|C<3>,2|C<4>}	H(CN[6]HH)	109.4377	0.014	3	109.4377	0.000	3	109.8523	2.337	6	109.8523	2.337	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:3:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CCHH)(CH3){2|C<3>,2|C<4>,3|H<1>}	H(CN[6]HH)	110.2670	2.308	3	110.2670	5.327	3	109.8523	2.337	6	109.8523	2.337	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[5,6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[5,6,6]C[6]H)(H)3	N[6](C[5,6,6]C[5,3x6]C[5,6]H)(C[6]C[6,6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[5,6,6]C[6]H)(H)3	N[6](C[5,6,6]C[5,3x6]C[5,6]H)(C[6]C[6,6]HH)(CH3)(H){1|H<1>,7|C<4>}	H(CN[6]HH)	109.4800	0.059	3	109.4800	0.004	3	109.4800	0.004	3	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(H){1|C<3>,2|C<4>,5|H<1>}	H(CN[6]HH)	109.4450	0.046	7	109.2175	1.545	26	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(H){1|C<4>,2|C<3>,5|H<1>}	H(CN[6]HH)	109.1337	1.455	19	109.2175	1.545	26	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CH3)(H){1|O<2>,2|C<4>,5|H<1>}	H(CN[6]HH)	109.4863	0.046	3	109.4863	0.002	3	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CH3)(H){1|C<3>,3|C<4>,4|H<1>}	H(CN[6]HH)	109.4763	0.057	9	109.4763	0.003	9	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HH)(CH3)(H){3|C<3>,4|H<1>}	H(CN[6]HH)	109.4750	0.277	3	109.4750	0.076	3	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(H){3|C<4>,5|H<1>}	H(CN[6]HH)	108.2993	1.340	3	108.2993	1.794	3	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(H){3|H<1>,4|C<3>}	H(CN[6]HH)	109.8277	0.067	3	109.6323	0.048	6	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6,6]C[6]H)(H)3	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(H){4|C<4>,4|H<1>}	H(CN[6]HH)	109.4370	0.035	3	109.6323	0.048	6	109.2904	0.958	50	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:O-1:	C-4:	C(N[6]C[6,6]C[6]O)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(O)	H(CN[6]HH)	C(N[6]C[6,6]C[6]O)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(O){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(CN[6]HH)	109.4740	0.026	3	109.4740	0.001	3	109.4740	0.001	3	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[5,6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[5,6]HH)2(CH3)(H){1|N<3>,2|C<4>,2|H<1>}	H(CN[6]HH)	109.4793	0.054	3	109.4793	0.003	3	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CH3)(H){2|H<1>,3|C<4>}	H(CN[6]HH)	107.2140	1.898	3	107.2140	3.601	3	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(H){1|C<3>,1|C<4>,2|H<1>}	H(CN[6]HH)	109.4613	0.012	3	109.4570	0.000	6	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(H){2|C<4>,3|H<1>}	H(CN[6]HH)	109.4527	0.028	3	109.4570	0.000	6	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	H(CN[6]HH)	109.4607	0.046	3	109.4607	0.002	3	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CC)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CC)2(CH3)(H){1|C<4>,4|H<1>}	H(CN[6]HH)	109.4661	0.031	8	109.4661	0.001	8	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<4>,1|N<3>,3|H<1>}	H(CN[6]HH)	109.5080	0.047	3	109.4907	0.002	9	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|C<4>,4|H<1>}	H(CN[6]HH)	109.5113	0.029	3	109.4907	0.002	9	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(H){1|N<4>,4|H<1>}	H(CN[6]HH)	109.4527	0.043	3	109.4907	0.002	9	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]CH)2(CH3)(H){1|C<4>,4|H<1>}	H(CN[6]HH)	109.4344	0.025	5	109.4344	0.001	5	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|C<3>,1|N<3>,3|H<1>}	H(CN[6]HH)	109.0944	1.271	18	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|C<3>,4|H<1>}	H(CN[6]HH)	109.4698	0.518	6	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|C<4>,1|N<4>,3|H<1>}	H(CN[6]HH)	109.4690	0.009	3	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|C<4>,4|H<1>}	H(CN[6]HH)	109.3277	0.481	46	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|N<3>,4|H<1>}	H(CN[6]HH)	109.4482	0.219	122	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|N<4>,4|H<1>}	H(CN[6]HH)	109.4583	0.693	164	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){1|O<2>,4|H<1>}	H(CN[6]HH)	109.4623	0.144	17	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){2|C<4>,3|H<1>}	H(CN[6]HH)	108.1409	2.038	9	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]C[6]HH)2(CH3)(H){3|C<3>}	H(CN[6]HH)	109.4655	0.036	6	109.3933	0.446	391	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(H)3	N[6](C[6]N[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]C[6]2H)(H)3	N[6](C[6]N[6]HH)2(CH3)(H){3|C<4>}	H(CN[6]HH)	109.8667	0.782	3	109.8667	0.612	3	109.3872	0.460	431	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-1:	C-4:	C(N[6]C[6]2O)(H)3	N[6](C[6]C[6]HH)2(CH3)(O)	H(CN[6]HH)	C(N[6]C[6]2O)(H)3	N[6](C[6]C[6]HH)2(CH3)(O){1|O<2>,4|H<1>}	H(CN[6]HH)	109.4648	0.023	5	109.4648	0.001	5	109.4648	0.001	5	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	Ga[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]Ga[6]C[6]H)(H)3	N[6](Ga[6]O[6]CC)(C[6]C[6]HH)(CH3)(H)	H(CN[6]HH)	C(N[6]Ga[6]C[6]H)(H)3	N[6](Ga[6]O[6]CC)(C[6]C[6]HH)(CH3)(H){1|C<4>,2|H<1>}	H(CN[6]HH)	109.4543	0.025	6	109.4543	0.001	6	109.4543	0.001	6	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:1:	4:	N[6]-4:H-1:H-1:H-1:	Ga[6]-4:Ga[6]-4:C-4:H-1:	C-4:	C(N[6]Ga[6]2H)(H)3	N[6](Ga[6]N[6]HH)2(CH3)(H)	H(CN[6]HH)	C(N[6]Ga[6]2H)(H)3	N[6](Ga[6]N[6]HH)2(CH3)(H){1|Ga<4>,2|C<4>,2|H<1>}	H(CN[6]HH)	109.4878	0.067	8	109.4878	0.004	8	109.4878	0.004	8	109.3819	0.486	506	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:2:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C-4:	C(N[6]C[6]2N)(H)3	N[6](C[6]C[6]HH)2(CH3)(NC)	H(CN[6]HH)	C(N[6]C[6]2N)(H)3	N[6](C[6]C[6]HH)2(CH3)(NC){1|N<3>,4|H<1>}	H(CN[6]HH)	109.4550	0.030	3	109.4550	0.001	3	109.4550	0.001	3	109.4688	0.000	8	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:2:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:	C(N[6]C[6]2O)(H)3	N[6](C[6]C[6]HH)2(CH3)(OP)	H(CN[6]HH)	C(N[6]C[6]2O)(H)3	N[6](C[6]C[6]HH)2(CH3)(OP){1|O<2>,4|H<1>}	H(CN[6]HH)	109.4813	0.009	3	109.4813	0.000	3	109.4813	0.000	3	109.4688	0.000	8	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:2:	4:	N[6]-4:H-1:H-1:H-1:	Ga[6]-4:C[6]-4:C-4:O-2:	C-4:	C(N[6]Ga[6]C[6]O)(H)3	N[6](Ga[6]O[6]CC)(C[6]C[6]HH)(CH3)(OGa)	H(CN[6]HH)	C(N[6]Ga[6]C[6]O)(H)3	N[6](Ga[6]O[6]CC)(C[6]C[6]HH)(CH3)(OGa){1|N<3>,2|H<1>}	H(CN[6]HH)	109.4705	0.019	2	109.4705	0.000	2	109.4705	0.000	2	109.4688	0.000	8	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:3:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:N-3:	C-4:	C(N[6]C[6,6]C[6]N)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(NHH)	H(CN[6]HH)	C(N[6]C[6,6]C[6]N)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CH3)(NHH){1|C<4>,2|C<3>,5|H<1>}	H(CN[6]HH)	109.4630	0.013	2	109.4630	0.000	2	109.4630	0.000	2	109.4630	0.000	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[5,6]C[6]C)(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[5,6]C[6]C)(H)3	N[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CH3)2{1|O<1>,3|C<4>,3|H<1>}	H(CN[6]HH)	109.4880	0.040	4	109.4880	0.002	4	109.4880	0.002	4	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(CH3)	H(CN[6]HH)	C(N[6]C[6,6]C[6]C)(H)3	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(CN[6]HH)	109.4670	0.037	6	109.4670	0.001	6	109.4670	0.001	6	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6,6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6,6]HH)2(CH3)2{2|H<1>,3|C<4>}	H(CN[6]HH)	109.4473	0.037	10	109.4473	0.001	10	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CH3)2{2|C<3>,2|H<1>}	H(CN[6]HH)	109.4619	0.033	9	109.4619	0.001	9	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCHH)(CH3){2|C<3>,2|H<1>}	H(CN[6]HH)	109.4735	0.005	2	109.4735	0.000	2	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	H(CN[6]HH)	109.4925	0.029	2	109.4205	0.182	55	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]HH)	109.3258	0.543	26	109.4205	0.182	55	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|N<1>,1|O<2>,2|H<1>}	H(CN[6]HH)	109.4713	0.040	3	109.4205	0.182	55	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	H(CN[6]HH)	109.5106	0.296	24	109.4205	0.182	55	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3){1|C<4>,4|H<1>}	H(CN[6]HH)	109.4704	0.024	8	109.4708	0.001	11	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CC[6a]HH)(CH3){1|O<2>,4|H<1>}	H(CN[6]HH)	109.4720	0.031	3	109.4708	0.001	11	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{1|C<3>,1|C<4>,1|H<1>,2|O<2>}	H(CN[6]HH)	109.4267	2.246	11	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{1|C<4>,4|H<1>}	H(CN[6]HH)	109.4639	0.035	13	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{1|N<3>,1|O<1>,2|H<1>}	H(CN[6]HH)	109.4135	2.222	6	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{1|N<3>,4|H<1>}	H(CN[6]HH)	109.4662	0.077	41	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{1|N<4>,4|H<1>}	H(CN[6]HH)	109.2287	0.847	75	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{1|O<2>,4|H<1>}	H(CN[6]HH)	108.7398	1.137	9	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CH3)2{3|C<3>}	H(CN[6]HH)	109.4671	0.041	9	109.3130	0.883	164	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CSiHH)(CH3)	H(CN[6]HH)	C(N[6]C[6]2C)(H)3	N[6](C[6]C[6]HH)2(CSiHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]HH)	109.4524	0.040	8	109.4524	0.002	8	109.3585	0.600	259	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	4:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	Ga[6]-4:Ga[6]-4:C-4:C-4:	C-4:	C(N[6]Ga[6]2C)(H)3	N[6](Ga[6]N[6]HH)2(CH3)2	H(CN[6]HH)	C(N[6]Ga[6]2C)(H)3	N[6](Ga[6]N[6]HH)2(CH3)2{1|Ga<4>,4|C<4>}	H(CN[6]HH)	109.4661	0.023	7	109.4661	0.001	7	109.4661	0.001	7	109.3654	0.564	276	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	5:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	Ga[4,6]-5:C[6]-4:C-4:C-4:	C-4:	C(N[6]Ga[4,6]C[6]C)(H)3	N[6](Ga[4,6]N[4,6]N[4]Cl2)(C[6]C[6]HH)(CH3)2	H(CN[6]HH)	C(N[6]Ga[4,6]C[6]C)(H)3	N[6](Ga[4,6]N[4,6]N[4]Cl2)(C[6]C[6]HH)(CH3)2{1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	H(CN[6]HH)	109.4734	0.031	5	109.4734	0.001	5	109.4734	0.001	5	109.4690	0.001	9	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	5:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	In[4,6]-5:C[6]-4:C-4:C-4:	C-4:	C(N[6]In[4,6]C[6]C)(H)3	N[6](In[4,6]O[4,6,6]O[4]Cl2)(C[6]C[6,6a]HH)(CCHH)(CH3)	H(CN[6]HH)	C(N[6]In[4,6]C[6]C)(H)3	N[6](In[4,6]O[4,6,6]O[4]Cl2)(C[6]C[6,6a]HH)(CCHH)(CH3){1|In<5>,2|C<3>}	H(CN[6]HH)	109.4635	0.027	4	109.4635	0.001	4	109.4635	0.001	4	109.4690	0.001	9	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:1:1:1:	6:4:4:4:	4:	N[6]-4:H-1:H-1:H-1:	Nb[6,6]-6:C[6]-4:C-4:C-4:	C-4:	C(N[6]Nb[6,6]C[6]C)(H)3	N[6](Nb[6,6]N[6]O[6]2NN)(C[6]C[6,6a]HN)(CH3)2	H(CN[6]HH)	C(N[6]Nb[6,6]C[6]C)(H)3	N[6](Nb[6,6]N[6]O[6]2NN)(C[6]C[6,6a]HN)(CH3)2{5|C<3>}	H(CN[6]HH)	109.4860	0.023	4	109.4860	0.001	4	109.4860	0.001	4	109.4860	0.001	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:2:1:1:	4:4:4:4:	4:	N[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]CH)	109.2820	0.007	2	109.2865	0.001	4	109.2865	0.001	4	109.2865	0.001	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:2:1:1:	4:4:4:4:	4:	N[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	H(CN[6]CH)	109.2910	0.049	2	109.2865	0.001	4	109.2865	0.001	4	109.2865	0.001	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:3:4:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6]H)(CCHH)(CH3){2|C<3>,2|C<4>,3|H<1>}	H(CN[6]CH)	106.3470	1.184	2	106.3470	1.401	2	106.3470	1.401	2	106.3470	1.401	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:3:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-3:C-4:	C-4:	C(N[6]C[6]2C)(CCC)(H)2	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH)	H(CN[6]CH)	C(N[6]C[6]2C)(CCC)(H)2	N[6](C[6]C[6]HH)2(CC[6]H)(CCHH){1|C<4>,4|H<1>}	H(CN[6]CH)	108.2520	0.033	2	108.2520	0.001	2	108.2520	0.001	2	108.2520	0.001	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(CN[6]CH)	108.7905	0.008	2	108.7905	0.000	2	107.1628	3.859	4	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	H(CN[6]CH)	105.5350	0.990	2	105.5350	0.980	2	107.1628	3.859	4	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)(H){2|H<1>,3|C<4>}	H(CN[6]CH)	108.6775	0.022	2	108.6775	0.000	2	109.2494	0.107	25	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	109.3015	0.279	15	109.3089	0.064	18	109.2494	0.107	25	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	109.3540	0.014	2	109.3089	0.064	18	109.2494	0.107	25	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	109.3300	0.000	1	109.3089	0.064	18	109.2494	0.107	25	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CC[6a]C)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[6a]C)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	109.2610	0.000	1	109.2610	0.000	1	109.2494	0.107	25	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	109.2648	0.498	4	109.2648	0.248	4	109.2494	0.107	25	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C[5]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(C[5]N[5]2)(H)2	N[6](C[6]C[6]HH)2(CC[5]HH)(H)	H(CC[5]N[6]H)	C(N[6]C[6]2H)(C[5]N[5]2)(H)2	N[6](C[6]C[6]HH)2(CC[5]HH)(H){1|C<4>,4|H<1>}	H(CC[5]N[6]H)	106.5935	1.197	2	106.5935	1.433	2	106.5935	1.433	2	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(C[6]C[6]2)(H)2	N[6](C[6]C[6]HH)2(CC[6]HH)(H)	H(CC[6]N[6]H)	C(N[6]C[6]2H)(C[6]C[6]2)(H)2	N[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	H(CC[6]N[6]H)	108.9604	0.189	8	108.9604	0.036	8	108.9604	0.036	8	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C[6a]-3:H-1:H-1:	B[5,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]B[5,6]C[6]H)(C[6a]C[6a]2)(H)2	N[6](B[5,6]C[6]O[5]2)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(N[6]B[5,6]C[6]H)(C[6a]C[6a]2)(H)2	N[6](B[5,6]C[6]O[5]2)(C[6]C[6]HH)(CC[6a]HH)(H){3|C<4>,4|H<1>}	H(CC[6a]N[6]H)	106.5280	1.236	2	106.5280	1.528	2	106.5280	1.528	2	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C[6a]-3:H-1:H-1:	B[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]B[6,6]C[6]H)(C[6a]C[6a]2)(H)2	N[6](B[6,6]C[6]O[6]2)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(N[6]B[6,6]C[6]H)(C[6a]C[6a]2)(H)2	N[6](B[6,6]C[6]O[6]2)(C[6]C[6]HH)(CC[6a]HH)(H){3|C<4>,4|H<1>}	H(CC[6a]N[6]H)	105.7210	0.711	2	105.7210	0.506	2	105.7210	0.506	2	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:1:	4:	N[6]-4:C[6a]-3:H-1:H-1:	B[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]B[6]C[6]H)(C[6a]C[6a]2)(H)2	N[6](B[6]C[6]OO)(C[6]C[6]HH)(CC[6a]HH)(H)	H(CC[6a]N[6]H)	C(N[6]B[6]C[6]H)(C[6a]C[6a]2)(H)2	N[6](B[6]C[6]OO)(C[6]C[6]HH)(CC[6a]HH)(H){1|C<4>,4|H<1>}	H(CC[6a]N[6]H)	106.6252	1.097	4	106.6252	1.202	4	106.6252	1.202	4	108.4203	1.926	47	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:2:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C-4:	C(N[6]C[6]2N)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(NS)	H(CN[6]CH)	C(N[6]C[6]2N)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(NS){1|O<2>,4|H<1>}	H(CN[6]CH)	107.3762	2.110	4	107.3762	4.454	4	107.3762	4.454	4	107.3762	4.454	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(CCHH)(CH3){2|C<3>,2|H<1>}	H(CN[6]CH)	108.6595	0.025	2	108.6595	0.001	2	108.6411	0.195	14	108.6411	0.195	14	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCCH)(CCHH)	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCCH)(CCHH){1|C<4>,4|H<1>}	H(CN[6]CH)	109.5220	0.380	2	109.5220	0.145	2	108.6411	0.195	14	108.6411	0.195	14	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|C<4>,4|H<1>}	H(CN[6]CH)	108.4610	0.236	4	108.5486	0.080	5	108.6411	0.195	14	108.6411	0.195	14	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	H(CN[6]CH)	C(N[6]C[6]2C)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|O<2>,4|H<1>}	H(CN[6]CH)	108.8990	0.000	1	108.5486	0.080	5	108.6411	0.195	14	108.6411	0.195	14	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	4:4:4:4:	4:	N[6]-4:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	H(CN[6]CH)	108.3740	0.169	5	108.3740	0.029	5	108.6411	0.195	14	108.6411	0.195	14	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:1:1:	5:4:4:4:	4:	N[6]-4:C[6a]-3:H-1:H-1:	Ga[3,3,5,5,7x6]-5:C[6]-4:C-4:C-4:	C-4:	C(N[6]Ga[3,3,5,5,7x6]C[6]C)(C[6a]C[6a]2)(H)2	N[6](Ga[3,3,5,5,7x6]B[4x3,5x5,18x6]B[4x3,5x5,19x6]B[5x3,3x5,12x6]C)(C[6]C[6]HH)(CC[6a]HH)2	H(CC[6a]N[6]H)	C(N[6]Ga[3,3,5,5,7x6]C[6]C)(C[6a]C[6a]2)(H)2	N[6](Ga[3,3,5,5,7x6]B[4x3,5x5,18x6]B[4x3,5x5,19x6]B[5x3,3x5,12x6]C)(C[6]C[6]HH)(CC[6a]HH)2{2|C<5>,4|B<6>,5|H<1>}	H(CC[6a]N[6]H)	108.4925	0.391	4	108.4925	0.153	4	108.4925	0.153	4	108.4925	0.153	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:4:1:	4:4:4:1:	4:	N[6]-4:C[6]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(C[6]C[6]2)(CCHH)(H)	N[6](C[6]C[6]HH)2(CC[6]CH)(H)	H(CC[6]N[6]C)	C(N[6]C[6]2H)(C[6]C[6]2)(CCHH)(H)	N[6](C[6]C[6]HH)2(CC[6]CH)(H){1|C<4>,4|H<1>}	H(CC[6]N[6]C)	107.1252	0.288	4	107.1252	0.083	4	107.1252	0.083	4	107.2170	0.104	5	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:4:1:	4:4:4:1:	4:	N[6]-4:C[6a]-3:C-4:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]CH)(H)	H(CC[6a]N[6]C)	C(N[6]C[6,6]C[6]H)(C[6a]C[6a]2)(CH3)(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]CH)(H){4|C<4>,4|H<1>}	H(CC[6a]N[6]C)	107.5840	0.000	1	107.5840	0.000	1	107.5840	0.000	1	107.2170	0.104	5	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:3:4:1:	4:4:4:4:	4:	N[6]-4:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)(CCHH)	H(CN[6]CC)	C(N[6]C[6]2C)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)(CCHH){1|C<4>,4|H<1>}	H(CN[6]CC)	107.8520	0.000	1	107.8520	0.000	1	107.8520	0.000	1	107.8520	0.000	1	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	3:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCHH)(H){2|C<4>,3|H<1>}	H(CN[6]CH)	104.7305	2.732	4	104.7305	7.463	4	104.7305	7.463	4	104.7305	7.463	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	3:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6,6a]-3:B[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6a]B[6]C)(CH3)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(B[6]C[6a]H[6]H)(CCHH)2	H(CN[6]CH)	C(N[6]C[6,6a]B[6]C)(CH3)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(B[6]C[6a]H[6]H)(CCHH)2{1|B<4>,1|H<1>,4|C<3>}	H(CN[6]CH)	105.6030	0.550	4	105.6030	0.302	4	105.6030	0.302	4	105.6030	0.302	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:3:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)(CH3){1|C<3>,2|C<4>}	H(CN[6]CH)	107.0555	0.071	2	107.0555	0.005	2	107.0555	0.005	2	107.0555	0.005	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,2|C<4>,2|H<1>}	H(CN[6]CH)	108.2845	0.059	2	107.0232	2.233	4	107.0232	2.233	4	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(CC[6a]C[6]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	105.7620	0.577	2	107.0232	2.233	4	107.0232	2.233	4	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[3]C[3]2H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6,6]HH)2(CC[3]HH)(H)	H(CC[3]N[6]H)	C(C[3]C[3]2H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6,6]HH)2(CC[3]HH)(H){2|H<1>,3|C<4>}	H(CC[3]N[6]H)	109.1575	0.009	2	109.1575	0.000	2	109.1575	0.000	2	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C[5]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[5]B[5]C[5]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CC[5]HH)(H)	H(CC[5]N[6]H)	C(C[5]B[5]C[5]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CC[5]HH)(H){1|C<4>,4|H<1>}	H(CC[5]N[6]H)	108.5055	0.025	2	108.5055	0.001	2	108.7240	0.256	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C[5]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[5]HH)(H)	H(CC[5]N[6]H)	C(C[5]C[5]2H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[5]HH)(H){1|N<3>,4|H<1>}	H(CC[5]N[6]H)	109.3535	0.059	2	109.3535	0.003	2	108.7240	0.256	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C[5]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[5]HH)(H)	H(CC[5]N[6]H)	C(C[5]C[5]O[5]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[5]HH)(H){1|O<2>,4|H<1>}	H(CC[5]N[6]H)	108.5185	0.494	4	108.5185	0.244	4	108.7240	0.256	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6]C[6]2H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6]HH)(H)	H(CC[6]N[6]H)	C(C[6]C[6]2H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6]HH)(H){1|N<3>,4|H<1>}	H(CC[6]N[6]H)	108.7070	0.000	1	108.7070	0.000	1	108.4790	0.039	3	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	C[6]-4:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(C[6]C[6]N[6]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6]HH)(H)	H(CC[6]N[6]H)	C(C[6]C[6]N[6]H)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,4|H<1>}	H(CC[6]N[6]H)	108.3650	0.017	2	108.3650	0.000	2	108.4790	0.039	3	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:B-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(BF3)(H)2	N[6](C[6]C[6]HH)2(CBHH)(H)	H(CN[6]BH)	C(N[6]C[6]2H)(BF3)(H)2	N[6](C[6]C[6]HH)2(CBHH)(H){1|C<4>,4|H<1>}	H(CN[6]BH)	106.0480	2.192	2	106.0480	4.805	2	106.0480	4.805	2	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CCHH)(H)2	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CCHH)(H)2	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){4|C<4>,4|H<1>}	H(CN[6]CH)	107.9997	0.030	3	107.9997	0.001	3	108.2378	0.086	6	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CCHH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CCHH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){2|C<3>,2|C<4>,4|H<1>}	H(CN[6]CH)	108.3730	0.160	2	108.3730	0.026	2	108.2378	0.086	6	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6,6]C[6]H)(CC[6a]HH)(H)2	N[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|O<2>,2|C<4>,5|H<1>}	H(CN[6]CH)	108.6820	0.000	1	108.6820	0.000	1	108.2378	0.086	6	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CBCH)(H)2	N[6](C[6]C[6]CC)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CBCH)(H)2	N[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	108.0460	0.018	2	108.0460	0.000	2	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]CC)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	108.6913	0.441	7	108.6913	0.195	7	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	108.7615	0.013	2	108.7615	0.000	2	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	108.8794	0.301	59	108.5987	1.024	140	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	108.4759	1.173	30	108.5987	1.024	140	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	108.7036	1.007	30	108.5987	1.024	140	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	107.8356	1.582	21	108.5987	1.024	140	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCHH)(H){2|C<4>,3|H<1>}	H(CN[6]CH)	108.3390	0.181	4	108.3390	0.033	4	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	108.9500	0.079	2	108.7798	0.086	17	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	108.6632	0.191	13	108.7798	0.086	17	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	109.3680	0.049	2	108.7798	0.086	17	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CC[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	109.0559	0.179	14	109.0559	0.032	14	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CC[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	H(CN[6]CH)	108.0520	0.040	2	108.0520	0.002	2	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CC[5a]HO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[5a]HO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	108.8328	0.095	4	108.8328	0.009	4	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CC[6a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[6a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	109.3277	0.232	7	109.2809	0.122	22	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CC[6a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CC[6a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	109.2591	0.398	15	109.2809	0.122	22	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CClHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CClHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	106.4980	0.025	2	107.7835	1.130	8	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CClHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CClHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	108.2120	0.837	6	107.7835	1.130	8	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]CC)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]CC)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	109.2895	0.006	2	109.2895	0.000	2	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	108.6500	0.011	2	108.5826	1.755	41	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	108.5678	1.404	29	108.5826	1.755	41	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	108.6123	1.290	10	108.5826	1.755	41	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	109.1656	0.172	9	108.7358	0.416	40	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,1|O<1>,2|H<1>}	H(CN[6]CH)	108.2610	0.035	2	108.7358	0.416	40	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	108.5735	0.723	25	108.7358	0.416	40	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	109.0205	0.340	4	108.7358	0.416	40	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<3>,1|O<2>,3|H<1>}	H(CN[6]CH)	108.9710	0.000	1	108.2197	1.889	30	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,1|N<4>,3|H<1>}	H(CN[6]CH)	108.9915	0.026	2	108.2197	1.889	30	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	107.3040	1.132	4	108.2197	1.889	30	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	107.9592	1.747	8	108.2197	1.889	30	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	H(CN[6]CH)	108.4472	1.334	14	108.2197	1.889	30	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	108.4860	0.000	1	108.2197	1.889	30	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CHHS)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CHHS)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>}	H(CN[6]CH)	106.7158	1.332	6	106.7158	1.775	6	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CN[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CN[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>}	H(CN[6]CH)	109.2045	0.022	2	106.5828	9.226	4	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CN[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CN[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	103.9610	0.427	2	106.5828	9.226	4	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CN[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H)	H(CN[6]CH)	C(N[6]C[6]2H)(CN[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(H){1|O<2>,4|H<1>}	H(CN[6]CH)	106.5990	0.259	2	106.5990	0.067	2	108.5644	1.172	347	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-1:	C-4:	C(N[6]C[6]2O)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O)	H(CN[6]CH)	C(N[6]C[6]2O)(CCHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O){1|N<4>,4|H<1>}	H(CN[6]CH)	105.9340	0.116	2	105.9340	0.013	2	108.1669	1.939	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-1:	C-4:	C(N[6]C[6]2O)(CC[6a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O)	H(CN[6]CH)	C(N[6]C[6]2O)(CC[6a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O){1|C<4>,4|H<1>}	H(CN[6]CH)	108.8575	0.077	2	108.8575	0.006	2	108.1669	1.939	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-1:	C-4:	C(N[6]C[6]2O)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O)	H(CN[6]CH)	C(N[6]C[6]2O)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O){1|C<4>,4|H<1>}	H(CN[6]CH)	109.1885	0.021	2	108.9380	0.084	4	108.1669	1.939	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-1:	C-4:	C(N[6]C[6]2O)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O)	H(CN[6]CH)	C(N[6]C[6]2O)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(O){1|N<3>,4|H<1>}	H(CN[6]CH)	108.6875	0.022	2	108.9380	0.084	4	108.1669	1.939	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	Ga[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]Ga[6,6]C[6]H)(CHHN)(H)2	N[6](Ga[6,6]N[6]O[6]2)(C[6]C[6,6a]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]Ga[6,6]C[6]H)(CHHN)(H)2	N[6](Ga[6,6]N[6]O[6]2)(C[6]C[6,6a]HH)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	H(CN[6]CH)	109.9863	0.367	3	109.9863	0.134	3	109.9863	0.134	3	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H)	H(CC[3]N[6]H)	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(CC[3]N[6]H)	108.9828	0.164	6	108.9828	0.027	6	108.6757	1.446	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H)	H(CC[3]N[6]H)	C(N[6]C[6,6]C[6]H)(C[3]C[3]2H)(H)2	N[6](C[6,6]C[5x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(H){1|C<3>,3|C<4>,4|H<1>}	H(CC[3]N[6]H)	107.7545	2.780	2	107.7545	7.726	2	108.6757	1.446	8	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(PC[6a]OO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H)	H(CN[6]HP)	C(N[6]C[6]2H)(PC[6a]OO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H){1|N<4>,4|H<1>}	H(CN[6]HP)	108.4155	0.408	8	108.4155	0.166	8	108.0384	0.961	16	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(PHOO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H)	H(CN[6]HP)	C(N[6]C[6]2H)(PHOO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H){1|O<2>,4|H<1>}	H(CN[6]HP)	108.5350	0.024	2	108.5350	0.001	2	108.0384	0.961	16	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]CH)(C[6]P[6]HH)(CHHP)(H)	H(CN[6]HP)	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]CH)(C[6]P[6]HH)(CHHP)(H){1|C<3>,1|H<1>,1|O<2>,2|O<1>}	H(CN[6]HP)	107.2955	1.078	2	107.2955	1.163	2	108.0384	0.961	16	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H)	H(CN[6]HP)	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H){1|C<4>,4|H<1>}	H(CN[6]HP)	107.4073	1.608	4	107.4073	2.585	4	108.0384	0.961	16	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:Si-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(SiC[6a]CC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H)	H(CN[6]SiH)	C(N[6]C[6]2H)(SiC[6a]CC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H){1|C<4>,4|H<1>}	H(CN[6]SiH)	107.0835	0.043	2	107.0835	0.002	2	107.3416	0.056	5	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:1:	4:	N[6]-4:Si-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(SiC[6a]SiC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H)	H(CN[6]SiH)	C(N[6]C[6]2H)(SiC[6a]SiC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(H){1|C<4>,4|H<1>}	H(CN[6]SiH)	107.5137	0.018	3	107.5137	0.000	3	107.3416	0.056	5	108.5074	1.216	412	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:2:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:	C(N[6]C[6]2O)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OMg)	H(CN[6]CH)	C(N[6]C[6]2O)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OMg){1|C<4>,4|H<1>}	H(CN[6]CH)	108.2720	0.115	4	108.2720	0.013	4	108.3739	0.037	8	108.3739	0.037	8	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:2:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:	C(N[6]C[6]2O)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(ONi)	H(CN[6]CH)	C(N[6]C[6]2O)(CCHH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(ONi){1|C<4>,4|H<1>}	H(CN[6]CH)	108.4758	0.214	4	108.4758	0.046	4	108.3739	0.037	8	108.3739	0.037	8	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]CH)	107.7133	1.100	15	107.9632	1.198	19	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CCHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	H(CN[6]CH)	108.9000	0.243	4	107.9632	1.198	19	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CC[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CC[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	H(CN[6]CH)	107.6285	0.022	2	107.6285	0.000	2	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CCo2C)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	H(CN[6]CH)	C(N[6]C[6]2C)(CCo2C)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|C<4>,4|H<1>}	H(CN[6]CH)	108.0921	0.113	8	108.0921	0.013	8	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CFHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CFHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]CH)	108.0390	0.000	1	108.0390	0.000	1	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	H(CN[6]CH)	104.7190	0.062	2	104.7190	0.004	2	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	H(CN[6]CH)	C(N[6]C[6]2C)(CH3)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|O<2>,4|H<1>}	H(CN[6]CH)	108.6178	0.028	4	108.6178	0.001	4	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CH3)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CCHH)	H(CN[6]CH)	C(N[6]C[6]2C)(CH3)(H)2	N[6](C[6]C[6]HH)2(CC[6a]HH)(CCHH){1|O<2>,4|H<1>}	H(CN[6]CH)	108.5365	0.070	6	108.5365	0.005	6	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|N<1>,1|O<2>,2|H<1>}	H(CN[6]CH)	108.4880	0.004	2	108.3435	0.046	6	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CHHO)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	H(CN[6]CH)	108.2712	0.235	4	108.3435	0.046	6	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CN[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2	H(CN[6]CH)	C(N[6]C[6]2C)(CN[5]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)2{1|O<2>,4|H<1>}	H(CN[6]CH)	108.8475	0.053	2	108.8475	0.003	2	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CN[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	H(CN[6]CH)	C(N[6]C[6]2C)(CN[5a]HH)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]CH)	108.9115	0.037	2	108.9115	0.001	2	108.0777	0.992	52	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	C[6]-4:In[6]-4:C-4:C-4:	C-4:	C(N[6]In[6]C[6]C)(CHHN)(H)2	N[6](C[6]C[6,6a]HH)(In[6]O[6]Cl2)(CCHH)2	H(CN[6]CH)	C(N[6]In[6]C[6]C)(CHHN)(H)2	N[6](C[6]C[6,6a]HH)(In[6]O[6]Cl2)(CCHH)2{2|C<3>}	H(CN[6]CH)	108.0607	1.098	4	108.0607	1.207	4	108.0607	1.207	4	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6,6]C[6]C)(C[3]C[3]2H)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(CH3)	H(CC[3]N[6]H)	C(N[6]C[6,6]C[6]C)(C[3]C[3]2H)(H)2	N[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CC[3]HH)(CH3){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	H(CC[3]N[6]H)	108.6763	0.211	4	108.6763	0.044	4	108.6763	0.044	4	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	4:4:4:4:	4:	N[6]-4:Si-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(SiC[6a]GeC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(CH3)	H(CN[6]SiH)	C(N[6]C[6]2C)(SiC[6a]GeC)(H)2	N[6](C[6]C[6]HH)2(CSiHH)(CH3){1|C<4>,4|H<1>}	H(CN[6]SiH)	106.4283	0.167	7	106.4283	0.028	7	106.4283	0.028	7	107.9401	1.117	67	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	5:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	Ga[6,6]-5:C[6]-4:C-4:H-1:	C-4:	C(N[6]Ga[6,6]C[6]H)(CHHN)(H)2	N[6](Ga[6,6]N[5]N[6]O[6]2)(C[6]C[6,6a]HH)(CCHH)(H)	H(CN[6]CH)	C(N[6]Ga[6,6]C[6]H)(CHHN)(H)2	N[6](Ga[6,6]N[5]N[6]O[6]2)(C[6]C[6,6a]HH)(CCHH)(H){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	H(CN[6]CH)	109.9702	0.388	4	109.9702	0.150	4	109.7927	0.166	6	109.7927	0.166	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	5:4:4:1:	4:	N[6]-4:C-4:H-1:H-1:	Ga[6,6]-5:C[6]-4:C-4:H-1:	C-4:	C(N[6]Ga[6,6]C[6]H)(CHHN)(H)2	N[6](Ga[6,6]N[5]N[6]O[6]2)(C[6]C[6,6a]HO)(CCHH)(H)	H(CN[6]CH)	C(N[6]Ga[6,6]C[6]H)(CHHN)(H)2	N[6](Ga[6,6]N[5]N[6]O[6]2)(C[6]C[6,6a]HO)(CCHH)(H){1|C<4>,1|N<3>,5|C<3>}	H(CN[6]CH)	109.4375	0.013	2	109.4375	0.000	2	109.7927	0.166	6	109.7927	0.166	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:1:1:	5:4:4:4:	4:	N[6]-4:C-4:H-1:H-1:	In[4,6]-5:C[6]-4:C-4:C-4:	C-4:	C(N[6]In[4,6]C[6]C)(CHHN)(H)2	N[6](In[4,6]O[4,6,6]O[4]Cl2)(C[6]C[6,6a]HH)(CCHH)(CH3)	H(CN[6]CH)	C(N[6]In[4,6]C[6]C)(CHHN)(H)2	N[6](In[4,6]O[4,6,6]O[4]Cl2)(C[6]C[6,6a]HH)(CCHH)(CH3){1|In<5>,2|C<3>}	H(CN[6]CH)	109.4860	0.065	4	109.4860	0.004	4	109.4860	0.004	4	109.4860	0.004	4	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:3:1:	4:4:4:1:	4:	N[6]-4:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)(H)	H(CN[6]CC)	C(N[6]C[6]2H)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>}	H(CN[6]CC)	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	109.5650	0.000	1	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:4:1:	4:4:4:1:	4:	N[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(CCHH)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)(H)	H(CN[6]CC)	C(N[6]C[6]2H)(CCHH)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)(H){1|N<3>,4|H<1>}	H(CN[6]CC)	105.8030	0.000	1	105.8030	0.000	1	105.8030	0.000	1	105.0770	1.054	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:4:1:	4:4:4:1:	4:	N[6]-4:P-4:P-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(N[6]C[6]2H)(PO3)2(H)	N[6](C[6]C[6]HH)2(CHPP)(H)	H(CN[6]PP)	C(N[6]C[6]2H)(PO3)2(H)	N[6](C[6]C[6]HH)2(CHPP)(H){1|C<4>,4|H<1>}	H(CN[6]PP)	104.3510	0.000	1	104.3510	0.000	1	104.3510	0.000	1	105.0770	1.054	2	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:4:1:	4:4:4:4:	4:	N[6]-4:C-4:C-4:H-1:	C[6]-4:B[6]-4:C-4:C-4:	C-4:	C(N[6]B[6]C[6]C)(CH3)2(H)	N[6](C[6]C[6,6a]HH)(B[6]N[6]FF)(CCCH)2	H(CN[6]CC)	C(N[6]B[6]C[6]C)(CH3)2(H)	N[6](C[6]C[6,6a]HH)(B[6]N[6]FF)(CCCH)2{3|C<3>}	H(CN[6]CC)	106.3885	0.136	2	106.3885	0.019	2	106.3885	0.019	2	105.7537	0.250	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	4:4:4:1:	4:4:4:4:	4:	N[6]-4:C-4:C-4:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:	C(N[6]C[6]2C)(CH3)2(H)	N[6](C[6]C[6]HH)2(CCCH)2	H(CN[6]CC)	C(N[6]C[6]2C)(CH3)2(H)	N[6](C[6]C[6]HH)2(CCCH)2{1|N<4>,4|H<1>}	H(CN[6]CC)	105.4363	0.089	4	105.4363	0.008	4	105.4363	0.008	4	105.7537	0.250	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	951	0:SP3_SP-NON_SP3	C	N[6]	H	5:4:1:1:	4:4:4:1:	4:	Si[5]-5:N[6]-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H)	H(CSi[5]N[6]H)	C(Si[5]O[5]2CF)(N[6]C[6]2H)(H)2	N[6](C[6]C[6]CC)2(CSi[5]HH)(H){1|C<4>,4|H<1>}	H(CSi[5]N[6]H)	107.6682	0.960	6	107.6682	0.922	6	107.6682	0.922	6	107.6682	0.922	6	108.9462	1.106	1698	108.9901	1.073	2178
490	854	956	0:SP3_SP3_SP3	C	N[3x6]	N	4:3:1:1:	4:4:4:4:	4:1:1:	N[3x6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:	C(N[3x6]C[6,6]3)(NHH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHN)	N(CN[3x6]HH)(H)2	C(N[3x6]C[6,6]3)(NHH)(H)2	N[3x6](C[6,6]N[3x6]HH)3(CHHN){2|H<1>,3|C<4>}	N(CN[3x6]HH)(H)2	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1
490	854	983	0:SP3_SP1_SP3	C	N[3x6]	C	4:2:1:1:	4:4:4:4:	4:1:	N[3x6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:N-1:	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	C(CN[3x6]HH)(N)	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<3>,6|H<1>}	C(CN[3x6]HH)(N)	111.4420	0.000	1	111.5219	0.520	9	111.5219	0.520	9	111.5219	0.520	9	111.5219	0.520	9	111.5545	0.423	11
490	854	983	0:SP3_SP1_SP3	C	N[3x6]	C	4:2:1:1:	4:4:4:4:	4:1:	N[3x6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:N-1:	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH)	C(CN[3x6]HH)(N)	C(N[3x6]C[6,6]3)(CN)(H)2	N[3x6](C[6,6]C[6,6]HH)3(CCHH){1|N<4>,6|H<1>}	C(CN[3x6]HH)(N)	111.5319	0.770	8	111.5219	0.520	9	111.5219	0.520	9	111.5219	0.520	9	111.5219	0.520	9	111.5545	0.423	11
490	854	983	0:SP3_SP1_SP3	C	N[6]	C	4:2:1:1:	4:4:4:4:	4:1:	N[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:N-1:	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CN[6]HH)(N)	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|C<4>,4|H<1>}	C(CN[6]HH)(N)	111.6240	0.000	1	111.7015	0.012	2	111.7015	0.012	2	111.7015	0.012	2	111.7015	0.012	2	111.5545	0.423	11
490	854	983	0:SP3_SP1_SP3	C	N[6]	C	4:2:1:1:	4:4:4:4:	4:1:	N[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:N-1:	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3)	C(CN[6]HH)(N)	C(N[6]C[6]2C)(CN)(H)2	N[6](C[6]C[6]HH)2(CCHH)(CH3){1|O<2>,4|H<1>}	C(CN[6]HH)(N)	111.7790	0.000	1	111.7015	0.012	2	111.7015	0.012	2	111.7015	0.012	2	111.7015	0.012	2	111.5545	0.423	11
490	854	992	0:SP3_SP3_SP3	C	N[6]	P	4:4:1:1:	4:4:4:1:	3:4:2:1:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-2:O-1:	C(N[6]C[6]2H)(PC[6a]OO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H)	P(C[6a]C[6a]2)(CN[6]HH)(OH)(O)	C(N[6]C[6]2H)(PC[6a]OO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H){1|N<4>,4|H<1>}	P(C[6a]C[6a]2)(CN[6]HH)(OH)(O)	115.3222	1.783	4	115.3222	3.181	4	115.3222	3.181	4	115.3222	3.181	4	115.2156	4.748	10	115.2156	4.748	10
490	854	992	0:SP3_SP3_SP3	C	N[6]	P	4:4:1:1:	4:4:4:1:	4:1:1:1:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:H-1:O-1:O-1:	C(N[6]C[6]2H)(PHOO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H)	P(CN[6]HH)(H)(O)2	C(N[6]C[6]2H)(PHOO)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H){1|O<2>,4|H<1>}	P(CN[6]HH)(H)(O)2	114.9860	0.000	1	114.9860	0.000	1	114.9860	0.000	1	114.9860	0.000	1	115.2156	4.748	10	115.2156	4.748	10
490	854	992	0:SP3_SP3_SP3	C	N[6]	P	4:4:1:1:	4:4:4:1:	4:2:1:1:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:O-1:O-1:	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H)	P(CN[6]HH)(OH)(O)2	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]HH)2(CHHP)(H){1|C<4>,4|H<1>}	P(CN[6]HH)(OH)(O)2	115.6050	2.220	2	115.6050	4.930	2	115.6050	4.930	2	115.6050	4.930	2	115.2156	4.748	10	115.2156	4.748	10
490	854	992	0:SP3_SP3_SP3	C	N[6]	P	4:4:1:1:	4:4:4:1:	4:2:2:1:	N[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]CH)(C[6]P[6]HH)(CHHP)(H)	P(CN[6]HH)(OH)2(O)	C(N[6]C[6]2H)(PO3)(H)2	N[6](C[6]C[6]CH)(C[6]P[6]HH)(CHHP)(H){1|C<3>,1|H<1>,1|O<2>,2|O<1>}	P(CN[6]HH)(OH)2(O)	114.1170	0.000	1	114.1170	0.000	1	114.1170	0.000	1	114.1170	0.000	1	115.2156	4.748	10	115.2156	4.748	10
490	854	992	0:SP3_SP3_SP3	C	N[6]	P	4:4:4:1:	4:4:4:1:	4:2:1:1:	N[6]-4:P-4:P-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:O-1:O-1:	C(N[6]C[6]2H)(PO3)2(H)	N[6](C[6]C[6]HH)2(CHPP)(H)	P(CN[6]HP)(OH)(O)2	C(N[6]C[6]2H)(PO3)2(H)	N[6](C[6]C[6]HH)2(CHPP)(H){1|C<4>,4|H<1>}	P(CN[6]HP)(OH)(O)2	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	111.6270	0.000	1	115.2156	4.748	10	115.2156	4.748	10
490	854	992	0:SP3_SP3_SP3	C	N[6]	P	4:4:4:1:	4:4:4:1:	4:2:2:1:	N[6]-4:P-4:P-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(N[6]C[6]2H)(PO3)2(H)	N[6](C[6]C[6]HH)2(CHPP)(H)	P(CN[6]HP)(OH)2(O)	C(N[6]C[6]2H)(PO3)2(H)	N[6](C[6]C[6]HH)2(CHPP)(H){1|C<4>,4|H<1>}	P(CN[6]HP)(OH)2(O)	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	118.9270	0.000	1	115.2156	4.748	10	115.2156	4.748	10
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6,6a]H)2(CN[6]HH)	N[6](C[6]C[6,6a]H)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6,6a]H)2(CN[6]HH){3|C<3>}	N[6](C[6]C[6,6a]H)2(CN[6]HH){3|C<3>}	110.0445	1.865	2	110.0445	3.477	2	110.3983	2.318	16	110.3983	2.318	16	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]H)2(CN[6]HH)	N[6](C[6]C[6]H)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]H)2(CN[6]HH){1|C<3>,1|H<1>}	N[6](C[6]C[6]H)2(CN[6]HH){1|C<3>,1|H<1>}	112.5780	0.000	1	110.4489	2.385	14	110.3983	2.318	16	110.3983	2.318	16	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]H)2(CN[6]HH)	N[6](C[6]C[6]H)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]H)2(CN[6]HH){1|C<3>,1|H<1>}	N[6](C[6]C[6]H)2(CN[6]HH){1|C<3>,2|H<1>}	111.5865	0.121	2	110.4489	2.385	14	110.3983	2.318	16	110.3983	2.318	16	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6]-3:C[6]-3:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]H)2(CN[6]HH)	N[6](C[6]C[6]H)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]H)2(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(CN[6]HH){1|C<3>,2|H<1>}	110.0485	1.487	11	110.4489	2.385	14	110.3983	2.318	16	110.3983	2.318	16	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Al<4>,2|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Al<4>,2|H<1>,3|C<4>}	115.2305	0.185	2	113.7942	1.943	9	113.7942	1.943	9	113.7942	1.943	9	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Cu<3>,2|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Cu<3>,2|H<1>,3|C<4>}	115.4280	0.000	1	113.7942	1.943	9	113.7942	1.943	9	113.7942	1.943	9	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Fe<4>,2|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Fe<4>,2|H<1>,3|C<4>}	114.3410	0.000	1	113.7942	1.943	9	113.7942	1.943	9	113.7942	1.943	9	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Pd<4>,2|H<1>,3|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){1|Pd<4>,2|H<1>,3|C<4>}	113.7600	0.334	2	113.7942	1.943	9	113.7942	1.943	9	113.7942	1.943	9	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){2|H<1>,4|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){2|H<1>,4|C<4>}	112.0720	0.000	1	113.7942	1.943	9	113.7942	1.943	9	113.7942	1.943	9	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){3|C<4>,3|H<1>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){3|C<4>,3|H<1>}	112.1630	0.115	2	113.7942	1.943	9	113.7942	1.943	9	113.7942	1.943	9	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	4:3:4:	4:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:C[6]-3:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]C[5,6,6]N[6]H)(C[6]N[6]O)(CN[6]HH)	N[6](C[6,6]C[5,6,6]N[6]H)(C[6]N[6]O)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]C[5,6,6]N[6]H)(C[6]N[6]O)(CN[6]HH){1|C<3>,5|C<4>}	N[6](C[6,6]C[5,6,6]N[6]H)(C[6]N[6]O)(CN[6]HH){1|C<3>,5|C<4>}	115.4479	1.068	10	115.4479	1.140	10	114.9456	0.779	25	114.7834	1.432	26	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	4:3:4:	4:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:C[6]-3:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH)	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH){1|C<3>,2|H<1>,3|C<4>}	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH){1|C<3>,2|H<1>,3|C<4>}	115.1010	0.000	1	114.6107	0.303	15	114.9456	0.779	25	114.7834	1.432	26	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	4:3:4:	4:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:	C[6,6]-4:C[6]-3:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH)	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH){1|C<3>,5|C<4>}	N[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CN[6]HH){1|C<3>,5|C<4>}	114.5756	0.553	14	114.6107	0.303	15	114.9456	0.779	25	114.7834	1.432	26	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP2	C	N[6]	N[6]	3:3:1:1:	4:3:4:	4:3:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]H)(CN[6]HH)	N[6](C[6]C[6]HH)(C[6]N[6]H)(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]H)(CN[6]HH){1|C<3>,1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]H)(CN[6]HH){1|C<3>,1|C<4>,2|H<1>}	110.7290	0.000	1	110.7290	0.000	1	110.7290	0.000	1	114.7834	1.432	26	113.2331	5.600	51	113.2331	5.600	51
490	856	856	0:SP3_SP2_SP3	C	N[6]	N[6]	3:3:1:1:	3:4:4:	3:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:C-4:	C[6,6]-3:C[6]-4:C-4:	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH)	C(N[6]C[6,6]C[6])2(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){2|H<1>,4|C<4>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)(CN[6]HH){2|H<1>,4|C<4>}	114.7210	0.000	1	114.7210	0.000	1	114.7210	0.000	1	114.7210	0.000	1	114.7210	0.000	1	114.7210	0.000	1
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CN[6]HH)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CN[6]HH){2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CN[6]HH){2|C<4>,2|H<1>}	110.3650	1.400	4	110.3650	1.959	4	110.3294	2.111	10	110.3294	2.111	10	110.0104	1.965	14	110.0104	1.965	14
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)2(CN[6]HH)	N[6](C[6]C[6]HH)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)2(CN[6]HH){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]HH){1|C<4>,4|H<1>}	111.5300	0.000	1	110.8664	0.920	5	110.3294	2.111	10	110.3294	2.111	10	110.0104	1.965	14	110.0104	1.965	14
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)2(CN[6]HH)	N[6](C[6]C[6]HH)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)2(CN[6]HH){1|N<3>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]HH){1|N<3>,4|H<1>}	111.5450	0.327	2	110.8664	0.920	5	110.3294	2.111	10	110.3294	2.111	10	110.0104	1.965	14	110.0104	1.965	14
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)2(CN[6]HH)	N[6](C[6]C[6]HH)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]C[6]HH)2(CN[6]HH){1|N<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CN[6]HH){1|N<4>,4|H<1>}	109.8560	0.410	2	110.8664	0.920	5	110.3294	2.111	10	110.3294	2.111	10	110.0104	1.965	14	110.0104	1.965	14
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:1:1:	4:4:4:	4:4:4:	N[6]-3:N[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:C[6]-4:C-4:	C(N[6]C[6]2)2(H)2	N[6](C[6]N[6]HH)2(CN[6]HH)	N[6](C[6]N[6]HH)2(CN[6]HH)	C(N[6]C[6]2)2(H)2	N[6](C[6]N[6]HH)2(CN[6]HH){1|C<3>,2|H<1>}	N[6](C[6]N[6]HH)2(CN[6]HH){1|C<3>,2|H<1>}	107.5020	0.000	1	107.5020	0.000	1	110.3294	2.111	10	110.3294	2.111	10	110.0104	1.965	14	110.0104	1.965	14
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[6]-3:N[6]-3:H-1:	C-4:C[6]-4:C[6]-4:	C-4:C[6]-4:C[6]-4:	C(C[6a]C[6a]2)(N[6]C[6]2)2(H)	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2	C(C[6a]C[6a]2)(N[6]C[6]2)2(H)	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	109.6400	0.000	1	109.2127	0.994	4	109.2127	0.994	4	109.2127	0.994	4	110.0104	1.965	14	110.0104	1.965	14
490	856	856	0:SP3_SP3_SP3	C	N[6]	N[6]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[6]-3:N[6]-3:H-1:	C-4:C[6]-4:C[6]-4:	C-4:C[6]-4:C[6]-4:	C(C[6a]C[6a]2)(N[6]C[6]2)2(H)	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2	C(C[6a]C[6a]2)(N[6]C[6]2)2(H)	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2{1|O<2>,4|H<1>}	N[6](CC[6a]N[6]H)(C[6]C[6]HH)2{1|O<2>,4|H<1>}	109.0703	1.170	3	109.2127	0.994	4	109.2127	0.994	4	109.2127	0.994	4	110.0104	1.965	14	110.0104	1.965	14
490	856	880	0:SP3_SP2_SP3	C	N[6]	Si	3:4:1:1:	3:3:4:	4:4:1:1:	N[6]-3:Si-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:F-1:F-1:	C(N[6]C[6]2)(SiCFF)(H)2	N[6](C[6]C[6]O)2(CSiHH)	Si(CN[6]HH)(CH3)(F)2	C(N[6]C[6]2)(SiCFF)(H)2	N[6](C[6]C[6]O)2(CSiHH){1|C<4>,4|H<1>}	Si(CN[6]HH)(CH3)(F)2	113.4180	0.000	1	113.4180	0.000	1	113.4180	0.000	1	113.4180	0.000	1	114.0330	3.219	5	114.0330	3.219	5
490	856	880	0:SP3_SP2_SP3	C	N[6]	Si	3:4:1:1:	3:3:4:	4:4:4:1:	N[6]-3:Si-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:F-1:	C(N[6]C[6]2)(SiCCF)(H)2	N[6](C[6]C[6]O)2(CSiHH)	Si(CN[6]HH)(CH3)2(F)	C(N[6]C[6]2)(SiCCF)(H)2	N[6](C[6]C[6]O)2(CSiHH){1|C<4>,4|H<1>}	Si(CN[6]HH)(CH3)2(F)	116.9410	0.000	1	116.9410	0.000	1	116.9410	0.000	1	116.9410	0.000	1	114.0330	3.219	5	114.0330	3.219	5
490	856	880	0:SP3_SP2_SP3	C	N[6]	Si	3:4:1:1:	3:3:4:	4:4:4:2:	N[6]-3:Si-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:O-2:	C(N[6]C[6]2)(SiCCO)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CSiHH)	Si(CN[6]HH)(CClHH)(CH3)(OSi)	C(N[6]C[6]2)(SiCCO)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CSiHH){1|C<3>,2|H<1>}	Si(CN[6]HH)(CClHH)(CH3)(OSi)	112.0340	0.000	1	112.0340	0.000	1	112.9635	1.728	2	112.9635	1.728	2	114.0330	3.219	5	114.0330	3.219	5
490	856	880	0:SP3_SP2_SP3	C	N[6]	Si	3:4:1:1:	3:3:4:	4:4:4:2:	N[6]-3:Si-4:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:C-4:O-2:	C(N[6]C[6]2)(SiCCO)(H)2	N[6](C[6]C[6]O)2(CSiHH)	Si(CN[6]HH)(CH3)2(OSi)	C(N[6]C[6]2)(SiCCO)(H)2	N[6](C[6]C[6]O)2(CSiHH){1|C<4>,4|H<1>}	Si(CN[6]HH)(CH3)2(OSi)	113.8930	0.000	1	113.8930	0.000	1	112.9635	1.728	2	112.9635	1.728	2	114.0330	3.219	5	114.0330	3.219	5
490	856	880	0:SP3_SP2_SP3	C	N[6]	Si	3:4:1:1:	4:3:4:	4:4:4:1:	N[6]-3:Si-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-4:C-4:F-1:	C(N[6]C[6]2)(SiCCF)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CSiHH)	Si(CN[6]HH)(CH3)2(F)	C(N[6]C[6]2)(SiCCF)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CSiHH){1|N<3>,1|O<1>,2|H<1>}	Si(CN[6]HH)(CH3)2(F)	113.8790	0.000	1	113.8790	0.000	1	113.8790	0.000	1	113.8790	0.000	1	114.0330	3.219	5	114.0330	3.219	5
490	856	893	0:SP3_SP2_SP2	C	N[6]	O	3:2:4:1:	3:3:4:	3:4:	N[6]-3:O-2:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(N[6]C[6]2)(OC[6a])(CIrHH)(H)	N[6](C[6]C[6]Ir)(C[6]C[6]H)(CCHO)	O(C[6a]C[6a]2)(CN[6]CH)	C(N[6]C[6]2)(OC[6a])(CIrHH)(H)	N[6](C[6]C[6]Ir)(C[6]C[6]H)(CCHO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)(CN[6]CH)	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1
490	856	893	0:SP3_SP2_SP3	C	N[6,6]	O	3:2:1:1:	3:4:4:	4:4:	N[6,6]-3:O-2:H-1:H-1:	C[6,6]-3:C[3x6]-4:C-4:	C-4:C-4:	C(N[6,6]C[3x6]C[6,6])(OC)(H)2	N[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)(CHHO)	O(CN[6,6]HH)(CH3)	C(N[6,6]C[3x6]C[6,6])(OC)(H)2	N[6,6](C[6,6]C[5,3x6]O)(C[3x6]C[6,6]2C)(CHHO){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	O(CN[6,6]HH)(CH3)	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	112.9090	0.000	1	110.8472	4.560	5
490	856	893	0:SP3_SP2_SP3	C	N[6]	O	3:2:1:1:	3:3:4:	4:4:	N[6]-3:O-2:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:C-4:	C(N[6]C[6,6a]C[6])(OC)(H)2	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]N[6]Ir)(CHHO)	O(CN[6]HH)(CH3)	C(N[6]C[6,6a]C[6])(OC)(H)2	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[6]N[6]Ir)(CHHO){1|H<1>,4|C<3>}	O(CN[6]HH)(CH3)	108.5400	0.061	2	108.5400	0.004	2	108.5400	0.004	2	108.5400	0.004	2	110.3317	4.309	4	110.8472	4.560	5
490	856	893	0:SP3_SP2_SP3	C	N[6]	O	3:2:1:1:	3:4:4:	4:4:	N[6]-3:O-2:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:	C-4:C-4:	C(N[6]C[6,6a]C[6])(OC)(H)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6]HH)(CHHO)	O(CN[6]HH)(CCHH)	C(N[6]C[6,6a]C[6])(OC)(H)2	N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6,6]HH)(CHHO){1|C<4>,4|C<3>}	O(CN[6]HH)(CCHH)	112.3240	0.000	1	112.3240	0.000	1	112.3240	0.000	1	112.3240	0.000	1	110.3317	4.309	4	110.8472	4.560	5
490	856	893	0:SP3_SP2_SP3	C	N[6]	O	3:4:2:1:	3:3:4:	4:4:	N[6]-3:C-4:O-2:H-1:	C[6]-3:N[6]-3:C-4:	C-4:C-4:	C(N[6]C[6]N[6])(CCHH)(OC)(H)	N[6](C[6]C[6]O)(N[6]C[6]C)(CCHO)	O(CN[6]CH)(CH3)	C(N[6]C[6]N[6])(CCHH)(OC)(H)	N[6](C[6]C[6]O)(N[6]C[6]C)(CCHO){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CN[6]CH)(CH3)	111.9230	0.000	1	111.9230	0.000	1	111.9230	0.000	1	111.9230	0.000	1	110.3317	4.309	4	110.8472	4.560	5
490	856	893	0:SP3_SP3_SP3	C	N[6]	O	3:2:1:1:	4:4:4:	4:4:	N[6]-3:O-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-4:	C(N[6]C[6]2)(OC)(H)2	N[6](C[6]C[6]HH)2(CHHO)	O(CN[6]HH)(CH3)	C(N[6]C[6]2)(OC)(H)2	N[6](C[6]C[6]HH)2(CHHO){1|N<3>,4|H<1>}	O(CN[6]HH)(CH3)	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1	111.6850	0.000	1
490	856	921	0:SP3_SP2_SP3	C	N[6]	Se	3:2:1:1:	3:3:4:	3:4:	N[6]-3:Se-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:	C(N[6]C[6]2)(SeC[6a])(H)2	N[6](C[6]C[6]H)2(CSeHH)	Se(C[6a]C[6a]2)(CN[6]HH)	C(N[6]C[6]2)(SeC[6a])(H)2	N[6](C[6]C[6]H)2(CSeHH){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(CN[6]HH)	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1	111.2380	0.000	1
490	856	927	0:SP3_SP2_SP3	C	N[6]	B[6a]	3:3:4:1:	4:4:4:	3:3:4:	B[6a]-3:N[6]-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:	N[6a]-3:N[6a]-3:C-4:	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CB[6a]CH)	B[6a](N[6a]C[6a,6a]H)2(CN[6]CH)	C(B[6a]N[6a]2)(N[6]C[6]2)(CC[6a]HH)(H)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CB[6a]CH){2|C<3>,2|H<1>}	B[6a](N[6a]C[6a,6a]H)2(CN[6]CH){3|C<3>}	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a]-3:C-4:H-1:	C(N[6]C[6]2)(CC[5a]H)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C(N[6]C[6]2)(CC[5a]H)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	111.8360	0.000	1	111.8360	0.000	1	111.8360	0.000	1	111.2356	3.193	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]O)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[6a]O)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CN[6]HH)(O)	110.3480	0.000	1	111.1955	3.394	15	111.1955	3.394	15	111.2356	3.193	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]O)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[6a]O)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CN[6]HH)(O)	111.2561	1.896	14	111.1955	3.394	15	111.1955	3.394	15	111.2356	3.193	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	3:4:2:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[5a]-3:C-4:N-2:	C(N[6]C[6]2)(CC[5a]N)(H)2	N[6](C[6]C[5a]C[6])(C[6]C[6]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[5a]N)(H)2	N[6](C[6]C[5a]C[6])(C[6]C[6]H)(CCHH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	111.8750	1.444	4	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	3:4:2:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[6a]-3:C-4:N-2:	C(N[6]C[6]2)(CC[6a]N)(H)2	N[6](C[6]C[5a]C[6])(C[6]C[6]H)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[6a]N)(H)2	N[6](C[6]C[5a]C[6])(C[6]C[6]H)(CCHH){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C(C[6a]C[6a]2)(CN[6]HH)(NN[5a])	111.6610	1.375	3	111.6610	1.891	3	111.6610	1.891	3	111.8750	1.444	4	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C-4:	C-4:H-1:H-1:	C(N[6]C[6,6a]2)(CHH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])2(CCHH)	C(CN[6]HH)(H)2	C(N[6]C[6,6a]2)(CHH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])2(CCHH){1|S<2>,2|H<1>,4|C<3>}	C(CN[6]HH)(H)2	100.8110	0.000	1	100.8110	0.000	1	100.8110	0.000	1	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>}	C(CN[6]HH)(O)2	114.1695	0.893	2	114.1695	0.798	2	112.5145	1.912	22	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CN[6]HH)(O)2	110.9540	0.000	1	110.9540	0.000	1	112.5145	1.912	22	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(O)2	110.9715	0.418	2	110.9715	0.175	2	112.5145	1.912	22	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)(C[6]N[6]O)(CCHH)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)(C[6]N[6]O)(CCHH){1|C<3>,1|F<1>}	C(CN[6]HH)(O)2	113.8855	0.156	2	113.8855	0.024	2	112.5145	1.912	22	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CN[6]HH)(O)2	112.6628	0.208	4	112.4209	1.614	15	112.5145	1.912	22	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(O)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(O)2	112.3329	1.488	11	112.4209	1.614	15	112.5145	1.912	22	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-1:S-1:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(S)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(S)2	115.2900	0.000	1	115.2900	0.000	1	115.2900	0.000	1	112.1425	7.892	24	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6]-3:C[6,6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6]2)(COO)(H)2	N[6](C[6,6]C[6,6]C[6])2(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6]2)(COO)(H)2	N[6](C[6,6]C[6,6]C[6])2(CCHH){2|C<3>,3|C<4>,4|H<1>}	C(CN[6]HH)(OH)(O)	111.6150	2.335	3	111.6150	5.453	3	111.6150	5.453	3	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|H<1>,1|S<2>,3|C<3>}	C(CN[6]HH)(OC)(O)	112.6580	0.000	1	112.6580	0.000	1	113.2067	2.653	3	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|H<1>,1|S<2>,3|C<3>}	C(CN[6]HH)(OH)(O)	115.0390	0.000	1	113.4810	4.855	2	113.2067	2.653	3	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|S<2>,2|C<3>,3|H<1>}	C(CN[6]HH)(OH)(O)	111.9230	0.000	1	113.4810	4.855	2	113.2067	2.653	3	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]C)(CCHH){5|C<3>}	C(CN[6]HH)(OC)(O)	111.6000	0.000	1	111.6000	0.000	1	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>}	C(CN[6]HH)(OC)(O)	111.1890	0.841	2	111.1890	0.708	2	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>}	C(CN[6]HH)(OH)(O)	111.8190	0.000	1	111.8190	0.000	1	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(OH)(O)	110.4935	0.163	2	110.4935	0.027	2	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CN[6]HH)(OC)(O)	110.9110	0.960	2	110.9110	0.922	2	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(OC)(O)	111.5433	2.014	4	111.5433	4.054	4	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CN[6]HH)(OH)(O)	113.5380	0.389	2	112.0823	1.708	6	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(OH)(O)	111.3545	0.823	4	112.0823	1.708	6	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(OZn)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(OZn)(O)	114.4370	0.000	1	114.0757	0.172	4	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(OZn)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|H<1>,2|C<3>}	C(CN[6]HH)(OZn)(O)	113.9553	0.414	3	114.0757	0.172	4	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]N[6,6]O)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]N[6,6]O)(C[6]C[6]H)(CCHH){1|Br<1>,1|B<4>,1|C<3>}	C(CN[6]HH)(OC)(O)	108.5520	0.000	1	108.5520	0.000	1	111.8317	2.756	23	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-2:S-1:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(SCd)(S)	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCd)(S)	113.3370	0.000	1	113.3370	0.000	1	113.3370	0.000	1	111.9977	2.900	30	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:2:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-2:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH)	C(CN[6]HH)(OCu)2	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>}	C(CN[6]HH)(OCu)2	113.4530	1.129	2	113.4530	1.274	2	113.4530	1.274	2	113.4223	0.640	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:2:2:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-2:S-2:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(SCd)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCd)2	113.3610	0.000	1	113.3610	0.000	1	113.3610	0.000	1	113.4223	0.640	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6]-3:C[6,6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6]2)(CCH)(H)2	N[6](C[6,6]C[6,6]C[6])2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]2)(CCH)(H)2	N[6](C[6,6]C[6,6]C[6])2(CCHH){2|C<3>,3|C<4>,4|H<1>}	C(CN[6]HH)(CHH)(H)	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6a]C[6])(CCH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[6])(CCH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|H<1>,1|N<3>,3|C<3>}	C(CN[6]HH)(CHH)(H)	114.1510	0.000	1	114.1510	0.000	1	112.2500	7.228	2	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6a]C[6])(CCH)(H)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[6])(CCH)(H)2	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(CCHH){1|H<1>,1|N<2>,3|C<3>}	C(CN[6]HH)(CHH)(H)	110.3490	0.000	1	110.3490	0.000	1	112.2500	7.228	2	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:C-3:I-1:	C(N[6]C[6,6a]C[6])(CCI)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(CHI)(I)	C(N[6]C[6,6a]C[6])(CCI)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|O<2>,2|C<3>,3|H<1>}	C(CN[6]HH)(CHI)(I)	114.7400	0.000	1	114.7400	0.000	1	114.7400	0.000	1	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6,6a]C[6])(CNO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6,6a]C[6])(CNO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|S<2>,2|C<3>,3|H<1>}	C(CN[6]HH)(NHH)(O)	112.2420	0.000	1	112.2420	0.000	1	112.0715	0.058	2	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6,6a]C[6])(CNO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(NHN)(O)	C(N[6]C[6,6a]C[6])(CNO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|S<2>,2|C<3>,3|H<1>}	C(CN[6]HH)(NHN)(O)	111.9010	0.000	1	111.9010	0.000	1	112.0715	0.058	2	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]O)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]O)(C[6]C[6]O)(CCHH){2|H<1>,3|C<4>}	C(CN[6]HH)(CHH)(H)	113.6705	3.021	2	113.6705	9.129	2	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]O)2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]O)2(CCHH){1|C<4>,2|C<3>,2|H<1>}	C(CN[6]HH)(CHH)(H)	112.5755	0.009	2	112.5755	0.000	2	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6a]O)(C[6]N[6]S)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6a]O)(C[6]N[6]S)(CCHH){1|H<1>,2|C<3>}	C(CN[6]HH)(CHH)(H)	111.1690	0.000	1	111.1690	0.000	1	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CHH)(H)	112.0230	0.000	1	112.0230	0.000	1	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)(C[6]C[6]N)(CCHH)	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)(C[6]C[6]N)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CCH)(H)	112.4100	0.000	1	112.4100	0.000	1	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)(C[6]C[6]N)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)(C[6]C[6]N)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CHH)(H)	111.4620	0.000	1	111.4620	0.000	1	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CCH)(H)	112.5340	0.000	1	112.5340	0.000	1	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CHH)(H)	112.4620	1.563	2	112.5586	1.048	5	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<4>,2|C<3>}	C(CN[6]HH)(CHH)(H)	112.6230	0.927	3	112.5586	1.048	5	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]O)2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]O)2(CCHH){1|N<3>,1|O<1>,2|C<4>}	C(CN[6]HH)(CHH)(H)	113.8330	0.000	1	113.8330	0.000	1	112.5811	1.489	15	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH)	C(CN[6]HH)(NCH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>}	C(CN[6]HH)(NCH)(O)	108.8205	1.517	2	108.8205	2.301	2	110.7639	1.708	19	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(NHH)(O)	111.2592	1.181	6	110.9739	1.328	16	110.7639	1.708	19	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|H<1>,2|C<3>}	C(CN[6]HH)(NHH)(O)	110.8027	1.162	10	110.9739	1.328	16	110.7639	1.708	19	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(NCH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6a]C[6])(C[6]C[6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(CN[6]HH)(NCH)(O)	111.2910	0.000	1	111.2910	0.000	1	110.7639	1.708	19	111.7456	2.552	40	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(CCHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CCHH)(H)	111.4630	0.000	1	111.4630	0.000	1	112.3785	1.676	2	111.5962	2.308	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(CH3)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CH3)(H)	113.2940	0.000	1	113.2940	0.000	1	112.3785	1.676	2	111.5962	2.308	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:C-4:O-1:	C(N[6]C[6]2)(CCO)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]2)(CCO)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(CH3)(O)	111.0870	0.000	1	111.0870	0.000	1	111.0870	0.000	1	111.5962	2.308	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C[3x6]-4:C-4:O-1:	C(N[6]C[6]2)(CC[3x6]O)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[3x6]O)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	111.2443	2.001	3	111.2443	4.005	3	111.2443	4.005	3	111.5962	2.308	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6,6a]C[6])(CSS)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6,6a]C[6])(CSS)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){2|H<1>,3|C<3>}	C(CN[6]HH)(SCOO)2	114.6720	0.000	1	114.6720	0.000	1	114.6720	0.000	1	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]Br)(C[6]C[6]H)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCOO)2	114.4410	0.000	1	114.4410	0.000	1	114.1734	1.068	14	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]C)(C[6]C[6]H)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCOO)2	113.7028	0.614	4	113.7028	0.378	4	114.1734	1.068	14	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]Cl)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]Cl)(C[6]C[6]H)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCOO)2	114.4260	0.000	1	114.4260	0.000	1	114.1734	1.068	14	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]F)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]F)(C[6]C[6]H)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCOO)2	113.7430	0.047	2	113.7430	0.002	2	114.1734	1.068	14	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)(C[6]C[6]O)(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCOO)2	115.1190	0.000	1	115.1190	0.000	1	114.1734	1.068	14	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:3:4:	4:4:4:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:	C-4:S-4:S-4:	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH)	C(CN[6]HH)(SCOO)2	C(N[6]C[6]2)(CSS)(H)2	N[6](C[6]C[6]H)2(CCHH){1|C<3>,2|H<1>}	C(CN[6]HH)(SCOO)2	114.4290	1.592	5	114.4290	2.535	5	114.1734	1.068	14	114.2067	1.008	15	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(CN[6]HH)(OC)(O)	113.7310	0.000	1	113.7310	0.000	1	113.7310	0.000	1	113.0500	0.840	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6a]O)(C[6]C[6]CH)(CCHH){1|H<1>,3|C<3>}	C(CN[6]HH)(OC)(O)	112.7095	0.992	2	112.7095	0.984	2	112.7095	0.984	2	113.0500	0.840	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(CCHH){1|Br<1>,1|S<2>,3|C<3>,3|C<4>}	C(CN[6]HH)(CHH)(H)	112.7880	0.000	1	112.7880	0.000	1	112.7880	0.000	1	114.0192	8.200	5	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:S[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6a]S[6])(CCH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]S[6])(CCH)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]OO)(CCHH){1|H<1>,4|C<3>}	C(CN[6]HH)(CHH)(H)	115.8837	0.956	3	115.8837	0.914	3	115.8837	0.914	3	114.0192	8.200	5	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	3:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(CN[6]HH)(CHH)(H)	109.6570	0.000	1	109.6570	0.000	1	109.6570	0.000	1	114.0192	8.200	5	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(N[6]C[6]S[6])(CC[6a]O)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]S[6])(CC[6a]O)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CN[6]HH)(O)	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OCo)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|N<4>,4|H<1>}	C(CN[6]HH)(OCo)(O)	114.4720	0.000	1	114.4720	0.000	1	113.3162	4.870	6	113.3162	4.870	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|N<3>,1|O<1>,2|H<1>}	C(CN[6]HH)(OH)(O)	110.2500	0.000	1	110.2500	0.000	1	113.3162	4.870	6	113.3162	4.870	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(ONi)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH){1|N<4>,4|H<1>}	C(CN[6]HH)(ONi)(O)	113.3770	0.000	1	113.3770	0.000	1	113.3162	4.870	6	113.3162	4.870	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]N[6]N)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)(C[6]N[6]N)(CCHH){2|C<4>,2|H<1>}	C(CN[6]HH)(OC)(O)	112.3480	0.000	1	112.3480	0.000	1	113.3162	4.870	6	113.3162	4.870	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6a]2O[6])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6a]2O[6])(C[6]C[6]O)(CCHH){1|C<4>,5|C<3>}	C(CN[6]HH)(OC)(O)	112.6390	0.000	1	112.6390	0.000	1	113.3162	4.870	6	113.3162	4.870	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(CCHH){1|H<1>,5|C<3>}	C(CN[6]HH)(OC)(O)	116.8110	0.000	1	116.8110	0.000	1	113.3162	4.870	6	113.3162	4.870	6	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	B[6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]B[6]C[6])(CCH)(H)2	N[6](B[6]C[6a]2O[6])(C[6]N[6]O)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]B[6]C[6])(CCH)(H)2	N[6](B[6]C[6a]2O[6])(C[6]N[6]O)(CCHH){1|C<4>,5|C<3>}	C(CN[6]HH)(CHH)(H)	110.7695	0.005	2	110.7695	0.000	2	110.7695	0.000	2	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[3x6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[3x6]C[6])(CCH)(H)2	N[6](C[3x6]C[3x6]C[6]2)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[3x6]C[6])(CCH)(H)2	N[6](C[3x6]C[3x6]C[6]2)(C[6]C[6]O)(CCHH){1|C<3>,3|C<4>,7|H<1>}	C(CN[6]HH)(CHH)(H)	113.8450	0.000	1	113.8450	0.000	1	113.8450	0.000	1	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]CO)(C[6]C[6,6]O)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]CO)(C[6]C[6,6]O)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C(CN[6]HH)(CHH)(H)	113.1410	0.000	1	113.1410	0.000	1	112.7550	2.885	4	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH){1|N<3>,2|O<1>}	C(CN[6]HH)(CHH)(H)	112.8950	0.000	1	112.8950	0.000	1	112.7550	2.885	4	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]H)(CCHH){1|C<3>,3|H<1>}	C(CN[6]HH)(CHH)(H)	114.5350	0.000	1	114.5350	0.000	1	112.7550	2.885	4	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]O[6]HH)(C[6]N[6]N)(CCHH)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]O[6]HH)(C[6]N[6]N)(CCHH){2|C<4>}	C(CN[6]HH)(CCC)(H)	110.4490	0.000	1	110.4490	0.000	1	112.7550	2.885	4	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CCHH)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CCHH){2|C<3>}	C(CN[6]HH)(NHH)(O)	112.4650	0.330	2	112.4650	0.109	2	111.9327	0.904	3	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6a]2O[6])(C[6]C[6]O)(CCHH)	C(CN[6]HH)(NC[6a]C)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6a]2O[6])(C[6]C[6]O)(CCHH){1|H<1>,5|C<3>}	C(CN[6]HH)(NC[6a]C)(O)	110.8680	0.000	1	110.8680	0.000	1	111.9327	0.904	3	112.2202	2.078	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:1:1:	4:3:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:	C-4:C-4:O-1:	C(N[6]C[6]S[6])(CCO)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	C(CN[6]HH)(CH3)(O)	C(N[6]C[6]S[6])(CCO)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	C(CN[6]HH)(CH3)(O)	114.3590	0.000	1	114.3590	0.000	1	114.3590	0.000	1	114.3590	0.000	1	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:3:1:	3:3:4:	4:1:1:	N[6]-3:C-3:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:H-1:H-1:	C(N[6]C[6]2)(CHH)(COO)(H)	N[6](C[6]C[6]H)(C[6]C[6]O)(CCCH)	C(CN[6]CH)(H)2	C(N[6]C[6]2)(CHH)(COO)(H)	N[6](C[6]C[6]H)(C[6]C[6]O)(CCCH){1|C<4>,1|N<3>,2|H<1>}	C(CN[6]CH)(H)2	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:3:1:	3:3:4:	4:2:1:	N[6]-3:C-3:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CHH)(COO)(H)	N[6](C[6]C[6]H)(C[6]C[6]O)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CHH)(COO)(H)	N[6](C[6]C[6]H)(C[6]C[6]O)(CCCH){1|C<4>,1|N<3>,2|H<1>}	C(CN[6]CH)(OC)(O)	110.3470	0.000	1	110.3470	0.000	1	110.3470	0.000	1	110.3470	0.000	1	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:3:1:	4:3:4:	4:3:1:	C[5a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH)	C(CC[5a]N[6]H)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH){2|C<3>,2|H<1>}	C(CC[5a]N[6]H)(NCH)(O)	111.8650	0.000	1	111.8650	0.000	1	111.8650	0.000	1	110.7225	2.611	2	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:3:3:1:	4:3:4:	4:3:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[5,6]HH)(C[6]C[6]O)(CC[6a]CH)	C(CC[6a]N[6]H)(NCH)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[5,6]HH)(C[6]C[6]O)(CC[6a]CH){1|H<1>,2|C<3>}	C(CC[6a]N[6]H)(NCH)(O)	109.5800	0.000	1	109.5800	0.000	1	109.5800	0.000	1	110.7225	2.611	2	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6,6a]H)(C[6]C[6]H)(CCCH)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6,6a]H)(C[6]C[6]H)(CCCH){1|H<1>,2|C<3>}	C(CN[6]CH)(O)2	111.2200	0.000	1	111.2200	0.000	1	111.2904	1.740	16	111.2904	1.740	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]H)2(CCCH)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]H)2(CCCH){1|C<3>,1|H<1>,1|N<3>}	C(CN[6]CH)(O)2	112.1140	0.000	1	111.0832	6.125	4	111.2904	1.740	16	111.2904	1.740	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]H)2(CCCH)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]H)2(CCCH){1|C<3>,2|H<1>}	C(CN[6]CH)(O)2	110.7397	2.912	3	111.0832	6.125	4	111.2904	1.740	16	111.2904	1.740	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH){3|C<3>}	C(CN[6]CH)(O)2	111.2387	0.898	9	111.2387	0.807	9	111.2904	1.740	16	111.2904	1.740	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH){3|C<3>}	C(CN[6]CH)(O)2	111.9725	0.363	2	111.9725	0.132	2	111.2904	1.740	16	111.2904	1.740	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CC[5]HH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH){3|C<3>}	C(CN[6]CH)(OH)(O)	112.0766	1.644	8	112.0766	2.702	8	112.2465	2.446	10	112.2465	2.446	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CH3)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CH3)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH){3|C<3>}	C(CN[6]CH)(OH)(O)	112.9260	1.393	2	112.9260	1.940	2	112.2465	2.446	10	112.2465	2.446	10	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:2:2:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-2:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH)	C(CN[6]CH)(OCu)2	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6,6a]O)2(CCCH){3|C<3>}	C(CN[6]CH)(OCu)2	110.9351	0.739	16	110.9351	0.545	16	110.9351	0.545	16	110.9351	0.545	16	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	N[6](C[6]C[5,6]O)(C[6]N[6]O)(CCCH)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	N[6](C[6]C[5,6]O)(C[6]N[6]O)(CCCH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(CN[6]CH)(NCH)(O)	112.2090	0.000	1	112.2090	0.000	1	112.2090	0.000	1	111.3250	1.563	2	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:3:4:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:N[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	N[6](C[6]C[6]O)(N[6]C[6]H)(CCCH)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]N[6])(CC[6a]HH)(CNO)(H)	N[6](C[6]C[6]O)(N[6]C[6]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CN[6]CH)(NCH)(O)	110.4410	0.000	1	110.4410	0.000	1	110.4410	0.000	1	111.3250	1.563	2	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)(CCCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CN[6]CH)(OC)(O)	110.1440	1.136	2	110.1440	1.290	2	110.8307	2.059	3	110.8307	2.059	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)(CCCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(CN[6]CH)(OC)(O)	112.2040	0.000	1	112.2040	0.000	1	110.8307	2.059	3	110.8307	2.059	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	3:4:4:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6]-3:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CH3)(CNO)(H)	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CH3)(CNO)(H)	N[6](C[6]C[6,6]O)(C[6]C[6]HH)(CCCH){1|N<3>,2|C<4>,2|H<1>}	C(CN[6]CH)(NCH)(O)	111.2420	0.000	1	111.2420	0.000	1	111.2420	0.000	1	111.2420	0.000	1	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	4:3:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	B[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	N[6](B[6]C[6a]2O[6])(C[6]C[6,6a]H)(CCCH)	C(CN[6]CH)(OH)(O)	C(N[6]B[6]C[6])(CC[5a]HH)(COO)(H)	N[6](B[6]C[6a]2O[6])(C[6]C[6,6a]H)(CCCH){6|C<3>}	C(CN[6]CH)(OH)(O)	110.9980	0.000	1	110.9980	0.000	1	110.9980	0.000	1	109.6060	3.309	4	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	4:3:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH){1|C<4>,1|N<3>,3|H<1>}	C(CN[6]CH)(OC)(O)	107.6050	0.000	1	107.6050	0.000	1	109.1420	3.672	3	109.6060	3.309	4	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	4:3:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(CCCH){1|H<1>,5|C<3>}	C(CN[6]CH)(OC)(O)	108.5320	0.000	1	108.5320	0.000	1	109.1420	3.672	3	109.6060	3.309	4	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	4:3:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH){1|C<4>,1|N<3>,3|H<1>}	C(CN[6]CH)(OC)(O)	111.2890	0.000	1	111.2890	0.000	1	109.1420	3.672	3	109.6060	3.309	4	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	4:3:4:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH){1|C<4>,1|N<3>,3|H<1>}	C(CN[6]CH)(NCH)(O)	108.7475	1.862	2	110.1990	8.054	3	110.1990	8.054	3	110.1990	8.054	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	3:4:3:1:	4:3:4:	4:3:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH)	C(CN[6]CH)(NCH)(O)	C(N[6]C[6]2)(CC[6a]HH)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CCCH){2|C<3>,2|H<1>}	C(CN[6]CH)(NCH)(O)	113.1020	0.000	1	110.1990	8.054	3	110.1990	8.054	3	110.1990	8.054	3	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP2	C	N[6]	C	4:3:3:1:	3:3:4:	4:2:1:	C[5]-4:N[6]-3:C-3:H-1:	C[6]-3:C[6]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	N[6](C[6]C[6]H)2(CC[5]CH)	C(CC[5]N[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	N[6](C[6]C[6]H)2(CC[5]CH){1|C<3>,2|H<1>}	C(CC[5]N[6]H)(OC)(O)	110.7000	0.000	1	110.7000	0.000	1	110.7000	0.000	1	110.7000	0.000	1	111.9670	3.700	224	111.9670	3.700	224
490	856	930	0:SP3_SP2_SP3	C	N[6,6]	C	3:4:3:1:	4:4:4:	4:3:1:	N[6,6]-3:C-4:C-3:H-1:	C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:I-1:	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCCH)	C(CN[6,6]CH)(CHH)(I)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	N[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCCH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(CN[6,6]CH)(CHH)(I)	109.1930	0.000	1	109.1930	0.000	1	109.1930	0.000	1	109.1930	0.000	1	107.2293	3.370	3	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6,6]	C	3:4:4:3:	4:4:4:	4:3:1:	N[6,6]-3:C-4:C-4:C-3:	C[6,6]-4:C[6,6]-4:C-4:	C-4:N-3:O-1:	C(N[6,6]C[6,6]2)(CH3)2(CNO)	N[6,6](C[6,6]C[6]2H)2(CC3)	C(CN[6,6]CC)(NC[6a]H)(O)	C(N[6,6]C[6,6]2)(CH3)2(CNO)	N[6,6](C[6,6]C[6]2H)2(CC3){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C(CN[6,6]CC)(NC[6a]H)(O)	105.5560	0.000	1	106.2475	0.956	2	106.2475	0.956	2	106.2475	0.956	2	107.2293	3.370	3	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6,6]	C	3:4:4:3:	4:4:4:	4:3:1:	N[6,6]-3:C-4:C-4:C-3:	C[6,6]-4:C[6,6]-4:C-4:	C-4:N-3:O-1:	C(N[6,6]C[6,6]2)(CH3)2(CNO)	N[6,6](C[6,6]C[6]2H)2(CC3)	C(CN[6,6]CC)(NC[6a]H)(O)	C(N[6,6]C[6,6]2)(CH3)2(CNO)	N[6,6](C[6,6]C[6]2H)2(CC3){2|C<4>,8|H<1>}	C(CN[6,6]CC)(NC[6a]H)(O)	106.9390	0.000	1	106.2475	0.956	2	106.2475	0.956	2	106.2475	0.956	2	107.2293	3.370	3	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	3:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(CN[6]HH)(OH)(O)	115.2850	0.000	1	115.2850	0.000	1	114.0875	2.868	2	114.0875	2.868	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	3:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6,6a]C[6])(COO)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCHH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(CN[6]HH)(OH)(O)	112.8900	0.000	1	112.8900	0.000	1	114.0875	2.868	2	114.0875	2.868	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	3:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	N[5,6]-3:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]N[5,6]C[6])(CCH)(H)2	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]N[5,6]C[6])(CCH)(H)2	N[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CN[6]HH)(CHH)(H)	109.4100	0.000	1	109.4100	0.000	1	109.4100	0.000	1	109.8660	0.416	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	3:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	N[5a,6]-3:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]N[5a,6]C[6])(CCH)(H)2	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]N[5a,6]C[6])(CCH)(H)2	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C(CN[6]HH)(CHH)(H)	110.3220	0.000	1	110.3220	0.000	1	110.3220	0.000	1	109.8660	0.416	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:3:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(N[6]C[6]S[6])(CC[6a]O)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]S[6])(CC[6a]O)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CN[6]HH)(O)	114.0810	0.000	1	110.9480	10.204	5	110.9480	10.204	5	110.9480	10.204	5	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:3:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(N[6]C[6]S[6])(CC[6a]O)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	C(C[6a]C[6a]2)(CN[6]HH)(O)	C(N[6]C[6]S[6])(CC[6a]O)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CN[6]HH)(O)	110.1647	3.085	4	110.9480	10.204	5	110.9480	10.204	5	110.9480	10.204	5	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:3:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(N[6]C[6]S[6])(COO)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]S[6])(COO)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	C(CN[6]HH)(OC)(O)	114.1095	1.216	2	114.1095	1.477	2	114.1095	1.477	2	114.1095	1.477	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:3:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(N[6]C[6]S[6])(CCH)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]S[6])(CCH)(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]C)(CCHH){1|O<2>,2|C<3>}	C(CN[6]HH)(CHH)(H)	113.7770	0.000	1	113.7770	0.000	1	113.7770	0.000	1	113.7770	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	N[5]-3:C-4:O-1:	C(N[6]C[6]2)(CN[5]O)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(N[5]C[5]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[5]O)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>}	C(N[5]C[5]2)(CN[6]HH)(O)	114.4070	0.000	1	114.4070	0.000	1	114.4070	0.000	1	113.3240	1.612	8	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>}	C(N[6]C[6]2)(CN[6]HH)(O)	114.6810	0.000	1	113.1693	1.658	7	113.1693	1.658	7	113.3240	1.612	8	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(N[6]C[6]2)(CN[6]HH)(O)	112.5950	1.020	5	113.1693	1.658	7	113.1693	1.658	7	113.3240	1.612	8	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	3:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(N[6]C[6]2)(CN[6]HH)(O)	C(N[6]C[6]2)(CN[6]O)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|S<2>,4|H<1>}	C(N[6]C[6]2)(CN[6]HH)(O)	114.5290	0.000	1	113.1693	1.658	7	113.1693	1.658	7	113.3240	1.612	8	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:1:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:H-1:H-1:	C(N[6]C[6]2)(CHH)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(H)2	C(N[6]C[6]2)(CHH)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<2>,4|H<1>}	C(CN[6]HH)(H)2	116.2910	0.000	1	116.2910	0.000	1	116.2910	0.000	1	116.2910	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6]C[6a]H)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6]C[6a]H)2(CCHH){2|C<4>,2|N<2>,5|C<3>}	C(CN[6]HH)(OC)(O)	109.7340	0.000	1	109.7340	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6,6]HH)2(CCHH){2|C<4>,3|C<3>}	C(CN[6]HH)(OC)(O)	116.3335	0.663	2	116.3335	0.439	2	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]CC)(C[6]C[6]HH)(CCHH){1|O<1>,1|O<2>,2|H<1>}	C(CN[6]HH)(OC)(O)	115.9900	0.290	2	115.9900	0.084	2	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]CH)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]CH)2(CCHH){1|C<4>,4|H<1>}	C(CN[6]HH)(OC)(O)	117.1490	0.000	1	117.1490	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(OC)(O)	113.4770	0.000	1	113.4770	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,2|O<1>}	C(CN[6]HH)(OH)(O)	116.5430	0.000	1	116.5430	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,2|C<3>,4|H<1>}	C(CN[6]HH)(OC)(O)	112.9610	0.000	1	112.9610	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]N[6]HH)(C[6]S[6]HH)(CCHH)	C(CN[6]HH)(OH)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]N[6]HH)(C[6]S[6]HH)(CCHH){2|C<3>}	C(CN[6]HH)(OH)(O)	111.2340	0.000	1	111.2340	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:2:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]N[6]HH)2(CCHH)	C(CN[6]HH)(OC)(O)	C(N[6]C[6]2)(COO)(H)2	N[6](C[6]N[6]HH)2(CCHH){1|C<3>,1|C<4>,1|H<1>}	C(CN[6]HH)(OC)(O)	113.4750	0.000	1	113.4750	0.000	1	114.4745	6.072	11	114.4745	6.072	11	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6]C[6])(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6])(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCHH){3|C<4>,5|H<1>}	C(CN[6]HH)(CHH)(H)	113.4760	0.909	2	113.4760	0.827	2	114.7703	2.509	4	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6,6]C[6])(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6])(CCH)(H)2	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCHH){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	C(CN[6]HH)(CHH)(H)	116.0645	0.011	2	116.0645	0.000	2	114.7703	2.509	4	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCHH){2|C<3>,2|C<4>}	C(CN[6]HH)(CHH)(H)	115.6600	0.000	1	115.6600	0.000	1	113.1576	3.565	5	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6,6]HH)2(CCHH){2|H<1>,3|C<4>}	C(CN[6]HH)(CHH)(H)	113.0400	0.000	1	113.0400	0.000	1	113.1576	3.565	5	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(CC[6a]H)(H)	112.7060	2.319	2	112.7060	5.379	2	113.1576	3.565	5	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	N[6](C[6]C[6]HH)2(CCHH){3|C<3>}	C(CN[6]HH)(CHH)(H)	111.6760	0.000	1	111.6760	0.000	1	113.1576	3.565	5	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(NC[5a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCHH){2|C<3>,2|H<1>}	C(CN[6]HH)(NC[5a]H)(O)	109.9810	0.000	1	109.9810	0.000	1	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6,6]HH)2(CCHH)	C(CN[6]HH)(NCH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6,6]HH)2(CCHH){2|H<1>,3|C<4>}	C(CN[6]HH)(NCH)(O)	114.2820	0.000	1	114.2820	0.000	1	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(NCC)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(NCC)(O)	114.8570	0.000	1	113.6545	2.892	2	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(NCC)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>}	C(CN[6]HH)(NCC)(O)	112.4520	0.000	1	113.6545	2.892	2	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(NC[5a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>}	C(CN[6]HH)(NC[5a]H)(O)	112.2420	0.000	1	112.2420	0.000	1	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(NC[6a]H)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(NC[6a]H)(O)	113.6826	1.064	7	113.6826	1.132	7	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(NHH)(O)	C(N[6]C[6]2)(CNO)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(NHH)(O)	114.8400	0.000	1	114.8400	0.000	1	113.4178	2.188	13	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:S[6]-4:C-4:	C-4:C-3:H-1:	C(N[6]C[6]S[6])(CCH)(H)2	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH)	C(CN[6]HH)(CC[6a]C)(H)	C(N[6]C[6]S[6])(CCH)(H)2	N[6](C[6]C[6,6a]HO)(S[6]O[6]OO)(CCHH){2|C<3>}	C(CN[6]HH)(CC[6a]C)(H)	111.7770	0.074	2	111.7770	0.005	2	111.7770	0.005	2	113.4523	2.654	24	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:2:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:C-2:	C(N[6]C[6]2)(CCC)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(CHH)(CN)	C(N[6]C[6]2)(CCC)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(CHH)(CN)	113.2830	0.000	1	113.2830	0.000	1	113.2830	0.000	1	113.2830	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:3:4:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:C-4:	C(N[6]C[6]2)(CCC)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)	C(CN[6]HH)(CBrH)(CH3)	C(N[6]C[6]2)(CCC)(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	C(CN[6]HH)(CBrH)(CH3)	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[4]-4:C-4:O-1:	C(N[6]C[6]2)(CC[4]O)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(C[4]C[4]2H)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[4]O)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>}	C(C[4]C[4]2H)(CN[6]HH)(O)	112.4860	0.000	1	112.5970	0.025	2	112.5970	0.025	2	112.5970	0.025	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:4:1:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[4]-4:C-4:O-1:	C(N[6]C[6]2)(CC[4]O)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(C[4]C[4]2H)(CN[6]HH)(O)	C(N[6]C[6]2)(CC[4]O)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|S<2>,4|H<1>}	C(C[4]C[4]2H)(CN[6]HH)(O)	112.7080	0.000	1	112.5970	0.025	2	112.5970	0.025	2	112.5970	0.025	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:4:2:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-4:N-2:	C(N[6]C[6]2)(CCN)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[6]C[6]2)(CCN)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>}	C(CN[5a]HH)(CN[6]HH)(NN)	111.7127	1.863	3	111.7127	3.471	3	111.7127	3.471	3	111.4223	2.652	4	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:4:2:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[4]-4:C-4:N-2:	C(N[6]C[6]2)(CC[4]N)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(C[4]C[4]2H)(CN[6]HH)(NO)	C(N[6]C[6]2)(CC[4]N)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>}	C(C[4]C[4]2H)(CN[6]HH)(NO)	110.5510	0.000	1	110.5510	0.000	1	110.5510	0.000	1	111.4223	2.652	4	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:1:1:	4:4:4:	4:4:3:	N[6]-3:C-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-4:C-3:	C(N[6]C[6]2)(CCC)(H)2	N[6](C[6]C[6]HH)2(CCHH)	C(CN[6]HH)(CH3)(CHH)	C(N[6]C[6]2)(CCC)(H)2	N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>}	C(CN[6]HH)(CH3)(CHH)	112.9005	0.059	2	112.9005	0.003	2	112.9005	0.003	2	112.9005	0.003	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:3:1:	4:3:4:	4:3:1:	C[5a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH)	C(CC[5a]N[6]H)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH){2|C<3>,2|H<1>}	C(CC[5a]N[6]H)(NCH)(O)	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	111.6800	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:3:1:	4:4:4:	4:2:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]CH)	C(CC[6a]N[6]H)(OC)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(COO)(H)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[6a]N[6]H)(OC)(O)	114.0635	3.683	2	114.0635	13.567	2	114.0635	13.567	2	114.0635	13.567	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:3:1:	4:4:4:	4:3:1:	C[5a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)2(CC[5a]CH)	C(CC[5a]N[6]H)(NC[6a]H)(O)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	N[6](C[6]C[6]HH)2(CC[5a]CH){1|C<4>,4|H<1>}	C(CC[5a]N[6]H)(NC[6a]H)(O)	112.3275	1.490	2	112.3275	2.220	2	112.3275	2.220	2	111.0280	6.176	3	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:3:1:	4:4:4:	4:3:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH)	C(CC[6a]N[6]H)(CC[6a]I)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH){1|O<2>,4|H<1>}	C(CC[6a]N[6]H)(CC[6a]I)(H)	108.4290	0.000	1	108.4290	0.000	1	108.4290	0.000	1	111.0280	6.176	3	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:3:1:	4:4:4:	4:3:2:	C[6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH)	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	N[6](C[6]C[6]HH)2(CC[6a]CH){1|O<2>,4|H<1>}	C(CC[6a]N[6]H)(COO)(NN)	112.2940	0.240	2	112.2940	0.058	2	112.2940	0.058	2	112.2940	0.058	2	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:3:1:	4:4:4:	4:4:1:	C[6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C[3]-4:O-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]CH)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C(C[6a]C[6a]2)(N[6]C[6]2)(CC[3]O)(H)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	112.8220	0.000	1	112.8220	0.000	1	112.8220	0.000	1	112.8220	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:4:1:	4:4:4:	3:4:1:	N[6]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:	C[6a]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)	C(C[6a]C[6a]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CC[6a]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH){1|O<2>,4|H<1>}	C(C[6a]C[6a]2)(CN[6]CH)(O)	107.4220	0.000	1	107.4220	0.000	1	107.4220	0.000	1	107.6137	2.868	3	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:4:1:	4:4:4:	3:4:1:	N[6]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH){1|O<2>,4|H<1>}	C(N[6]C[6]2)(CN[6]CH)(O)	106.0240	0.000	1	107.7095	5.682	2	107.7095	5.682	2	107.6137	2.868	3	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:3:4:1:	4:4:4:	3:4:1:	N[6]-3:C-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH)	C(N[6]C[6]2)(CN[6]CH)(O)	C(N[6]C[6]2)(CN[6]O)(CH3)(H)	N[6](C[6]C[6]HH)2(CCCH){1|S<2>,4|H<1>}	C(N[6]C[6]2)(CN[6]CH)(O)	109.3950	0.000	1	107.7095	5.682	2	107.7095	5.682	2	107.6137	2.868	3	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:1:	4:4:4:	4:1:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-1:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)	C(CN[6]CH)(O)2	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH){1|N<4>,4|H<1>}	C(CN[6]CH)(O)2	112.9120	0.000	1	112.9120	0.000	1	112.9120	0.000	1	112.9120	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6,6a]HH)(C[6]O[6]HH)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6,6a]HH)(C[6]O[6]HH)(CCCH){2|C<3>}	C(CN[6]CH)(OC)(O)	112.5980	0.000	1	112.5980	0.000	1	111.5991	2.682	7	111.5991	2.682	7	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CCCH)(COO)(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCCH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(CN[6]CH)(OC)(O)	111.2427	1.246	3	111.2427	1.552	3	111.5991	2.682	7	111.5991	2.682	7	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)	C(CN[6]CH)(OH)(O)	C(N[6]C[6]2)(CCHH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH){1|C<3>,2|H<1>}	C(CN[6]CH)(OH)(O)	109.6930	0.000	1	109.6930	0.000	1	111.5991	2.682	7	111.5991	2.682	7	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[5a]HH)(COO)(H)	N[6](C[6]C[6]HH)2(CCCH){2|H<1>,3|C<3>}	C(CN[6]CH)(OC)(O)	110.8520	0.000	1	110.8520	0.000	1	111.5991	2.682	7	111.5991	2.682	7	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[6]-3:C-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCCH)	C(CN[6]CH)(OC)(O)	C(N[6]C[6]2)(CC[6a]HH)(COO)(H)	N[6](C[6]C[6]HH)(C[6]N[6]HH)(CCCH){1|C<3>,1|C<4>,1|N<3>}	C(CN[6]CH)(OC)(O)	114.3230	0.000	1	114.3230	0.000	1	111.5991	2.682	7	111.5991	2.682	7	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	3:4:3:4:	4:4:4:	3:4:1:	N[6]-3:C-4:C-3:C-4:	C[6]-4:C[6]-4:C-4:	N[6]-3:C-4:O-1:	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	N[6](C[6]C[6]HH)2(CC3)	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	C(N[6]C[6]2)(CC[6a]CH)(CN[6]O)(CH3)	N[6](C[6]C[6]HH)2(CC3){1|C<4>,4|H<1>}	C(N[6]C[6,6a]C[6])(CN[6]CC)(O)	107.3360	0.000	1	107.3360	0.000	1	107.3360	0.000	1	107.3360	0.000	1	112.6927	5.506	88	112.5126	6.360	91
490	856	930	0:SP3_SP2_SP3	C	N[6]	C	4:3:3:1:	4:4:4:	4:3:1:	C[3]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	N[6](C[6]C[6]HH)2(CC[3]CH)	C(CC[3]N[6]H)(CC[6a]H)(H)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	N[6](C[6]C[6]HH)2(CC[3]CH){1|O<2>,4|H<1>}	C(CC[3]N[6]H)(CC[6a]H)(H)	110.6080	0.000	1	110.6080	0.000	1	110.6080	0.000	1	110.6080	0.000	1	112.6927	5.506	88	112.5126	6.360	91