490	893	952	0:SP3_SP2_SP3	C	O	S	2:4:1:1:	3:4:	4:4:1:1:	O-2:S-4:H-1:H-1:	C[5a]-3:C-4:	C-4:C-4:O-1:O-1:	C(OC[5a])(SCOO)(H)2	O(C[5a]N[5a]2)(CHHS)	S(CHHO)(CH3)(O)2	C(OC[5a])(SCOO)(H)2	O(C[5a]N[5a]2)(CHHS)	S(CHHO)(CH3)(O)2	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1	109.1880	0.000	1
490	893	952	0:SP3_SP3_SP3	C	O	S	4:2:1:1:	4:1:	4:4:1:1:	S-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:O-1:O-1:	C(SCOO)(OH)(H)2	O(CHHS)(H)	S(CC[6a]HH)(CHHO)(O)2	C(SCOO)(OH)(H)2	O(CHHS)(H)	S(CC[6a]HH)(CHHO)(O)2	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1
490	893	955	0:SP3_SP2_SP3	C	O	P[5]	4:4:2:1:	4:3:	3:3:4:1:	P[5]-4:C-4:O-2:H-1:	C-4:C-3:	N[5]-3:N[5]-3:C-4:O-1:	C(P[5]N[5]2O)(CCHH)(OC)(H)	O(CP[5]CH)(CCO)	P[5](N[5]C[5,6]C)2(CCHO)(O)	C(P[5]N[5]2O)(CCHH)(OC)(H)	O(CP[5]CH)(CCO)	P[5](N[5]C[5,6]C)2(CCHO)(O){2|C<4>,2|H<1>}	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1	108.5860	0.000	1
490	893	955	0:SP3_SP3_SP3	C	O	P[5]	4:2:1:1:	4:1:	4:4:4:4:	P[5]-4:O-2:H-1:H-1:	C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C(P[5]C[5]2C)(OH)(H)2	O(CP[5]HH)(H)	P[5](C[5]C[5]CH)2(CHHO)2	C(P[5]C[5]2C)(OH)(H)2	O(CP[5]HH)(H)	P[5](C[5]C[5]CH)2(CHHO)2{4|H<1>}	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	108.5935	0.311	2	108.5935	0.311	2
490	893	955	0:SP3_SP3_SP3	C	O	P[5]	4:2:1:1:	4:4:	3:3:4:1:	P[5]-4:O-2:H-1:H-1:	C[6]-4:C-4:	C[5]-3:C[5]-3:C-4:O-1:	C(P[5]C[5]2O)(OC[6])(H)2	O(C[6]C[6]2H)(CP[5]HH)	P[5](C[5]C[6a]C[5])2(CHHO)(O)	C(P[5]C[5]2O)(OC[6])(H)2	O(C[6]C[6]2H)(CP[5]HH)	P[5](C[5]C[6a]C[5])2(CHHO)(O){6|C<3>}	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	108.9880	0.000	1	108.5935	0.311	2	108.5935	0.311	2
490	893	956	0:SP3_SP2_SP2	C	O	N	3:2:1:1:	3:4:	3:3:4:	N-3:O-2:H-1:H-1:	B[5]-3:C-4:	C[6a]-3:B[5]-3:C-4:	C(NC[6a]B[5])(OB[5])(H)2	O(B[5]O[5]2)(CHHN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CHHO)	C(NC[6a]B[5])(OB[5])(H)2	O(B[5]O[5]2)(CHHN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CHHO)	111.6800	0.025	2	111.6800	0.001	2	111.6800	0.001	2	111.6800	0.001	2	111.3924	1.251	5	111.3924	1.251	5
490	893	956	0:SP3_SP2_SP2	C	O	N	3:2:1:1:	4:3:	3:3:4:	N-3:O-2:H-1:H-1:	C-4:C-3:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(OC)(H)2	O(CHHN)(CCO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	C(NC[5a]C[6a])(OC)(H)2	O(CHHN)(CCO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	111.3924	1.251	5	111.3924	1.251	5
490	893	956	0:SP3_SP2_SP2	C	O	N	3:3:2:1:	4:3:	4:3:1:	C[6a]-3:N-3:O-2:H-1:	C-4:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(OC)(H)	O(CC[6a]HN)(CCH)	N(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	O(CC[6a]HN)(CCH)	N(CC[6a]HO)(COO)(H)	112.2290	0.000	1	112.2290	0.000	1	112.2290	0.000	1	112.2290	0.000	1	111.3924	1.251	5	111.3924	1.251	5
490	893	956	0:SP3_SP2_SP2	C	O	N	4:3:2:1:	4:3:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:C-3:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(OC)(H)	O(CCHN)(CCH)	N(CCHO)(COO)(H)	C(CC[6a]HH)(NCH)(OC)(H)	O(CCHN)(CCH)	N(CCHO)(COO)(H)	111.9400	0.000	1	111.9400	0.000	1	111.9400	0.000	1	111.9400	0.000	1	111.3924	1.251	5	111.3924	1.251	5
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	2:4:	3:4:4:	N-3:O-2:H-1:H-1:	O-2:C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(OO)(H)2	O(OC[6])(CHHN)	N(C[5a]C[5a]N[5a])(CHHO)2	C(NC[5a]C)(OO)(H)2	O(OC[6])(CHHN)	N(C[5a]C[5a]N[5a])(CHHO)2	114.2945	0.733	2	114.2945	0.538	2	114.2945	0.538	2	114.7982	0.724	12	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	2:4:	3:4:4:	N-3:O-2:H-1:H-1:	O-2:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	O(OC[6,6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	O(OC[6,6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	115.4163	0.697	6	115.4163	0.486	6	114.8990	0.758	10	114.7982	0.724	12	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	2:4:	3:4:4:	N-3:O-2:H-1:H-1:	O-2:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	O(OC[6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	O(OC[6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	114.1230	0.353	4	114.1230	0.124	4	114.8990	0.758	10	114.7982	0.724	12	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:1:	3:3:4:	N-3:O-2:H-1:H-1:	C-4:H-1:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(OH)(H)2	O(CHHN)(H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	C(NC[5a]C[6a])(OH)(H)2	O(CHHN)(H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	114.4285	0.845	2	114.4285	0.714	2	114.4285	0.714	2	114.4285	0.714	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:1:	4:3:1:	N-3:O-2:H-1:H-1:	C-4:H-1:	C-4:C-3:H-1:	C(NCH)(OH)(H)2	O(CHHN)(H)	N(CHHO)(CCO)(H)	C(NCH)(OH)(H)2	O(CHHN)(H)	N(CHHO)(CCO)(H)	112.5180	0.000	1	112.5180	0.000	1	112.5180	0.000	1	112.5180	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:1:	4:4:3:	N-3:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-3:	C(NCC)(OH)(H)2	O(CHHN)(H)	N(CCHH)(CHHO)(CCO)	C(NCC)(OH)(H)2	O(CHHN)(H)	N(CCHH)(CHHO)(CCO)	110.3440	0.000	1	110.3440	0.000	1	110.3440	0.000	1	110.3440	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:2:	3:4:4:	N-3:O-2:H-1:H-1:	C-4:O-2:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	O(CHHN)(OC)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	O(CHHN)(OC)	N(C[6a]C[6a]2)(CHHO)2	116.1985	1.278	4	116.1985	1.633	4	116.1985	1.633	4	116.1985	1.633	4	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:4:	3:3:4:	N-3:O-2:H-1:H-1:	C-4:C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(OC)(H)2	O(CHHN)(CH3)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	C(NC[5a]C[6a])(OC)(H)2	O(CHHN)(CH3)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	109.5550	0.000	1	109.5550	0.000	1	109.5550	0.000	1	109.5550	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:4:	3:4:3:	N-3:O-2:H-1:H-1:	C-4:C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(OC)(H)2	O(CHHN)(CH3)	N(C[6a]C[6a]2)(CHHO)(CCO)	C(NC[6a]C)(OC)(H)2	O(CHHN)(CH3)	N(C[6a]C[6a]2)(CHHO)(CCO)	113.2160	0.000	1	113.2160	0.000	1	113.2160	0.000	1	113.2160	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:4:	4:4:3:	N-3:O-2:H-1:H-1:	C-4:C-4:	S-4:C-4:C-3:	C(NCS)(OC)(H)2	O(CCCH)(CHHN)	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	O(CCCH)(CHHN)	N(SC[6a]OO)(CHHO)(CCH)	113.5420	0.000	1	113.5420	0.000	1	113.3755	0.055	2	113.3755	0.055	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:1:1:	4:4:	4:4:3:	N-3:O-2:H-1:H-1:	C-4:C-4:	S-4:C-4:C-3:	C(NCS)(OC)(H)2	O(CCHH)(CHHN)	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	O(CCHH)(CHHN)	N(SC[6a]OO)(CHHO)(CCH)	113.2090	0.000	1	113.2090	0.000	1	113.3755	0.055	2	113.3755	0.055	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:2:2:1:	4:4:	3:4:3:	N-3:S-2:O-2:H-1:	C-4:C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SIr)(OC)(H)	O(CHNS)(CC3)	N(C[6a]C[6a]2)(CHOS)(CIrS)	C(NC[6a]C)(SIr)(OC)(H)	O(CHNS)(CC3)	N(C[6a]C[6a]2)(CHOS)(CIrS)	107.5700	0.000	1	107.5700	0.000	1	107.5700	0.000	1	107.5700	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	3:4:	3:4:3:	C[6a]-3:N-3:O-2:H-1:	N[6]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(ON[6])(H)	O(N[6]C[6]2)(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HO)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(ON[6])(H)	O(N[6]C[6]2)(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HO)(COO)	110.1220	0.000	1	110.1220	0.000	1	110.1220	0.000	1	110.1220	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:1:	4:3:1:	C[6a]-3:N-3:O-2:H-1:	C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]HO)(CC[6a]O)(H)	111.5790	0.000	1	111.5790	0.000	1	111.5790	0.000	1	111.5790	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:1:	4:3:4:	C[6a]-3:N-3:O-2:H-1:	C-4:H-1:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]HO)(CC[6a]O)(CCHH)	110.7930	0.000	1	110.7930	0.000	1	110.5115	0.158	2	110.5115	0.158	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:1:	4:3:4:	C[6a]-3:N-3:O-2:H-1:	C-4:H-1:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]HO)(CC[6a]O)(CH3)	110.2300	0.000	1	110.2300	0.000	1	110.5115	0.158	2	110.5115	0.158	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:1:	4:4:3:	C[6a]-3:N-3:O-2:H-1:	C-4:H-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(OH)(H)	O(CC[6a]HN)(H)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:4:	3:4:1:	C[6a]-3:N-3:O-2:H-1:	C-4:C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a,6a]2)(NC[6a]H)(OC)(H)	O(CC[6a]HN)(CCHH)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(OC)(H)	O(CC[6a]HN)(CCHH)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(H)	109.4990	0.000	1	109.4990	0.000	1	109.5800	0.013	2	109.5800	0.013	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:4:	3:4:1:	C[6a]-3:N-3:O-2:H-1:	C-4:C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(OC)(H)	O(CC[6a]HN)(CH3)	N(C[6a]C[6a]N[6a])(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(OC)(H)	O(CC[6a]HN)(CH3)	N(C[6a]C[6a]N[6a])(CC[6a]HO)(H)	109.6610	0.000	1	109.6610	0.000	1	109.5800	0.013	2	109.5800	0.013	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:4:	4:3:1:	C[6a]-3:N-3:O-2:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(OC)(H)	O(CC[6a]HN)(CCHH)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	O(CC[6a]HN)(CCHH)	N(CC[6a]HO)(CC[6a]O)(H)	111.8990	0.000	1	111.8990	0.000	1	111.8990	0.000	1	111.8990	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:4:	4:3:3:	C[5a]-3:N-3:O-2:H-1:	C-4:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	O(CC[5a]HN)(CH3)	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	O(CC[5a]HN)(CH3)	N(CC[5a]HO)(CCO)(NCH)	111.4000	0.000	1	111.4000	0.000	1	111.4000	0.000	1	111.4000	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:3:2:1:	4:4:	4:3:4:	C[6a]-3:N-3:O-2:H-1:	C-4:C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(OC)(H)	O(CC[6a]HN)(CCCH)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OC)(H)	O(CC[6a]HN)(CCCH)	N(CC[6a]HO)(CC[6a]O)(CH3)	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:4:2:1:	2:4:	3:4:1:	N-3:C-4:O-2:H-1:	O-2:C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHNO)(OO)(H)	O(OC[6])(CCHN)	N(C[6a]C[6a]2)(CCHO)(H)	C(NC[6a]H)(CHNO)(OO)(H)	O(OC[6])(CCHN)	N(C[6a]C[6a]2)(CCHO)(H)	106.2770	0.655	4	106.2770	0.429	4	106.2770	0.429	4	106.2770	0.429	4	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	3:4:2:1:	4:4:	3:4:4:	N-3:C-4:O-2:H-1:	C-4:C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCCH)(OC)(H)	O(CCHH)(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(NC[6a]S)(CCCH)(OC)(H)	O(CCHH)(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:1:	2:4:3:	C-4:N-3:O-2:H-1:	C-4:H-1:	O-2:C-4:C-3:	C(CCHH)(NCO)(OH)(H)	O(CCHN)(H)	N(OC[6a])(CCHO)(CCO)	C(CCHH)(NCO)(OH)(H)	O(CCHN)(H)	N(OC[6a])(CCHO)(CCO)	112.7690	0.000	1	112.7690	0.000	1	112.7690	0.000	1	112.7690	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:1:	3:4:1:	C-4:N-3:O-2:H-1:	C-4:H-1:	C-3:C-4:H-1:	C(CHHN)(NCH)(OH)(H)	O(CCHN)(H)	N(CC[5a]O)(CCHO)(H)	C(CHHN)(NCH)(OH)(H)	O(CCHN)(H)	N(CC[5a]O)(CCHO)(H)	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:1:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:H-1:	C-4:C-3:H-1:	C(CCl3)(NCH)(OH)(H)	O(CCHN)(H)	N(CCHO)(CHO)(H)	C(CCl3)(NCH)(OH)(H)	O(CCHN)(H)	N(CCHO)(CHO)(H)	109.0390	0.000	1	109.0390	0.000	1	110.9973	3.110	3	110.9973	3.110	3	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:1:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:H-1:	C-4:C-3:H-1:	C(CH3)(NCH)(OH)(H)	O(CCHN)(H)	N(CCHO)(CCO)(H)	C(CH3)(NCH)(OH)(H)	O(CCHN)(H)	N(CCHO)(CCO)(H)	111.4930	0.000	1	111.4930	0.000	1	110.9973	3.110	3	110.9973	3.110	3	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:1:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:H-1:	C-4:C-3:H-1:	C(CHNO)(NCH)(OH)(H)	O(CCHN)(H)	N(CCHO)(CHO)(H)	C(CHNO)(NCH)(OH)(H)	O(CCHN)(H)	N(CCHO)(CHO)(H)	112.4600	0.000	1	112.4600	0.000	1	110.9973	3.110	3	110.9973	3.110	3	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:4:	3:4:4:	C-4:N-3:O-2:H-1:	C-4:C-4:	C[6a]-3:S-4:C-4:	C(CC[6a]HN)(NC[6a]S)(OC)(H)	O(CCHH)(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(CC[6a]HN)(NC[6a]S)(OC)(H)	O(CCHH)(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	111.2280	0.000	1	111.2280	0.000	1	111.2280	0.000	1	111.2280	0.000	1	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP2_SP3	C	O	N	4:3:2:1:	4:4:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(OC)(H)	O(CCHN)(CH3)	N(CCHO)(CNO)(H)	C(CCHH)(NCH)(OC)(H)	O(CCHN)(CH3)	N(CCHO)(CNO)(H)	112.6550	0.228	2	112.6550	0.052	2	112.6550	0.052	2	112.6550	0.052	2	112.3346	8.283	48	112.3346	8.283	48
490	893	956	0:SP3_SP3_SP3	C	O	N	2:3:1:1:	4:4:	4:4:4:	O-2:N-3:H-1:H-1:	Ge[6]-4:C-4:	C-4:C-4:C-4:	C(OGe[6])(NCC)(H)2	O(Ge[6]N[6]2O)(CHHN)	N(CHHO)(CH3)2	C(OGe[6])(NCC)(H)2	O(Ge[6]N[6]2O)(CHHN)	N(CHHO)(CH3)2	111.8380	0.000	1	111.8380	0.000	1	111.8380	0.000	1	111.8380	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:2:1:1:	2:4:	3:4:4:	N-3:O-2:H-1:H-1:	O-2:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	O(OC[6,6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	O(OC[6,6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	116.2570	1.151	2	116.2570	1.325	2	115.1702	1.104	6	115.1702	1.104	6	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:2:1:1:	2:4:	3:4:4:	N-3:O-2:H-1:H-1:	O-2:C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	O(OC[6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	O(OC[6])(CHHN)	N(C[6a]C[6a]2)(CHHO)2	114.6268	0.466	4	114.6268	0.217	4	115.1702	1.104	6	115.1702	1.104	6	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:2:1:1:	4:4:	3:4:4:	N-3:O-2:H-1:H-1:	C-4:C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(OC)(H)2	O(CHHN)(CH3)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	C(NC[6a]S)(OC)(H)2	O(CHHN)(CH3)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:3:2:1:	4:1:	3:4:1:	C[6a]-3:N-3:O-2:H-1:	C-4:H-1:	N[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	O(CC[6a]HN)(H)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	O(CC[6a]HN)(H)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	112.9427	0.556	6	112.9427	0.309	6	112.9427	0.309	6	112.9427	0.309	6	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:3:2:1:	4:1:	4:4:4:	N-3:C-3:O-2:H-1:	C-4:H-1:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(CNO)(OH)(H)	O(CCHN)(H)	N(C[6]C[6]2H)2(CCHO)	C(NC[6]2)(CNO)(OH)(H)	O(CCHN)(H)	N(C[6]C[6]2H)2(CCHO)	115.4460	0.000	1	115.4460	0.000	1	115.4460	0.000	1	115.4460	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:3:2:1:	4:4:	3:4:3:	C-3:N-3:O-2:H-1:	C-4:C-4:	N-3:C-4:C-3:	C(CC[6a]O)(NCN)(OC)(H)	O(CC[6a]HH)(CCHN)	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	O(CC[6a]HH)(CCHN)	N(NC[6a]H)(CCHO)(COO)	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:3:2:1:	4:4:	4:4:4:	C-3:N-3:O-2:H-1:	C-4:C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(OC)(H)	O(CCHN)(CH3)	N(SC[6]OO)(CCCH)(CCHO)	C(CCH)(NCS)(OC)(H)	O(CCHN)(CH3)	N(SC[6]OO)(CCCH)(CCHO)	110.8980	0.000	1	110.8980	0.000	1	110.8980	0.000	1	110.8980	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	3:3:3:2:	4:1:	4:3:2:	C[5a]-3:C-3:N-3:O-2:	C-4:H-1:	C-4:C-3:O-2:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CC[5a]CN)(H)	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	O(CC[5a]CN)(H)	N(CC[5a]CO)(CCO)(OC)	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	956	0:SP3_SP3_SP3	C	O	N	4:3:2:1:	4:4:	4:4:4:	C-4:N-3:O-2:H-1:	C-4:C-4:	C-4:S-4:C-4:	C(CCHI)(NCS)(OC)(H)	O(CCHH)(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(CCHI)(NCS)(OC)(H)	O(CCHH)(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	111.9640	0.000	1	113.4159	2.652	19	113.4159	2.652	19
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	2:4:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-2:C-4:	C(CC)(OC)(H)2	O(CC[3]O)(CCHH)	C(CC[6a])(CHHO)	C(CC)(OC)(H)2	O(CC[3]O)(CCHH)	C(CC[6a])(CHHO)	107.8470	0.000	1	107.8470	0.000	1	107.8470	0.000	1	107.8470	0.000	1	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:1:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-4:N-1:	C(CN)(OC)(H)2	O(CC[6a]O)(CCHH)	C(CHHO)(N)	C(CN)(OC)(H)2	O(CC[6a]O)(CCHH)	C(CHHO)(N)	105.6190	0.000	1	105.6190	0.000	1	105.6190	0.000	1	110.5858	7.017	24	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:1:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:N-1:	C(OC[6a])(CN)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(N)	C(OC[6a])(CN)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(N)	110.7145	2.505	22	110.7145	6.277	22	110.8017	6.166	23	110.5858	7.017	24	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:1:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:N-1:	C(OC[6a])(CN)(H)2	O(C[6a]C[6a]N[6a])(CCHH)	C(CHHO)(N)	C(OC[6a])(CN)(H)2	O(C[6a]C[6a]N[6a])(CCHH)	C(CHHO)(N)	112.7200	0.000	1	112.7200	0.000	1	110.8017	6.166	23	110.5858	7.017	24	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[3,5,5,6]O)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[3,5,5,6]O)(CCHH)	C(CHHO)(CH)	109.5530	0.000	1	109.5530	0.000	1	109.5500	3.489	17	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[5,6]O)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[5,6]O)(CCHH)	C(CHHO)(CH)	109.8375	1.735	2	109.8375	3.009	2	109.5500	3.489	17	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6]O)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[6]O)(CCHH)	C(CHHO)(CH)	108.6550	0.000	1	108.6550	0.000	1	109.5500	3.489	17	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]O)(CCHH)	C(CHHO)(CC)	C(CC)(OC)(H)2	O(CC[6a]O)(CCHH)	C(CHHO)(CC)	110.5589	2.050	8	110.5589	4.202	8	109.5500	3.489	17	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	C-2:O-2:H-1:H-1:	C-3:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]O)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[6a]O)(CCHH)	C(CHHO)(CH)	107.9992	0.753	5	107.9992	0.567	5	109.5500	3.489	17	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[5a]-3:C-4:	C-4:C-2:	C(OC[5a])(CC)(H)2	O(C[5a]C[5a,6a]2)(CCHH)	C(CHHO)(CH)	C(OC[5a])(CC)(H)2	O(C[5a]C[5a,6a]2)(CCHH)	C(CHHO)(CH)	107.5250	1.386	2	107.5250	1.921	2	107.5250	1.921	2	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6]-3:C-4:	C-4:C-2:	C(OC[6])(CC)(H)2	O(C[6]C[6]2)(CCHH)	C(CHHO)(CH)	C(OC[6])(CC)(H)2	O(C[6]C[6]2)(CCHH)	C(CHHO)(CH)	109.7892	3.623	4	109.7892	13.129	4	109.7892	13.129	4	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[5a,6a]N[6a])(CCHH)	C(CHHO)(CH)	C(OC[6a])(CC)(H)2	O(C[6a]C[5a,6a]N[6a])(CCHH)	C(CHHO)(CH)	107.3490	0.000	1	107.3490	0.000	1	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[6a,6a]C[6a])(CCHH)	C(CHHO)(CH)	C(OC[6a])(CC)(H)2	O(C[6a]C[6a,6a]C[6a])(CCHH)	C(CHHO)(CH)	112.6903	0.229	3	112.6903	0.052	3	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CAu)	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CAu)	111.7562	2.879	4	111.7562	8.290	4	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CC)	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CC)	110.2273	2.151	40	110.2273	4.626	40	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CH)	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CH)	110.1656	2.323	76	110.1656	5.398	76	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CI)	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CI)	111.6234	2.222	7	111.6234	4.937	7	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CPt)	C(OC[6a])(CC)(H)2	O(C[6a]C[6a]2)(CCHH)	C(CHHO)(CPt)	112.3030	0.496	2	112.3030	0.246	2	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	3:4:	4:2:	O-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CC)(H)2	O(C[6a]N[6a]2)(CCHH)	C(CHHO)(CH)	C(OC[6a])(CC)(H)2	O(C[6a]N[6a]2)(CCHH)	C(CHHO)(CH)	112.4150	0.000	1	112.4150	0.000	1	110.3918	5.261	134	110.2488	5.279	157	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	4:3:	2:4:	C-2:O-2:H-1:H-1:	C-4:C-3:	C-2:C-4:	C(CC)(OC)(H)2	O(CCHH)(CCO)	C(CC[6a])(CHHO)	C(CC)(OC)(H)2	O(CCHH)(CCO)	C(CC[6a])(CHHO)	110.4832	1.008	4	110.4832	1.017	4	110.4832	1.017	4	110.4832	1.017	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	4:3:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-3:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)(CCO)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CCHH)(CCO)	C(CHHO)(CH)	108.5554	1.756	10	108.5554	3.082	10	109.6009	4.857	29	109.6009	4.857	29	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	4:3:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-3:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)(CNO)	C(CHHO)(CC)	C(CC)(OC)(H)2	O(CCHH)(CNO)	C(CHHO)(CC)	108.5580	3.487	5	108.5580	12.157	5	109.6009	4.857	29	109.6009	4.857	29	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	4:3:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-3:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)(CNO)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CCHH)(CNO)	C(CHHO)(CH)	110.6000	0.759	2	110.6000	0.577	2	109.6009	4.857	29	109.6009	4.857	29	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	4:3:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-3:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)(COO)	C(CHHO)(CC)	C(CC)(OC)(H)2	O(CCHH)(COO)	C(CHHO)(CC)	110.4256	1.508	9	110.4256	2.275	9	109.6009	4.857	29	109.6009	4.857	29	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:2:1:1:	4:3:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-3:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)(COO)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CCHH)(COO)	C(CHHO)(CH)	111.6837	1.293	3	111.6837	1.673	3	109.6009	4.857	29	109.6009	4.857	29	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:4:4:2:	3:4:	4:1:	O-2:C-4:C-4:C-2:	C[6a]-3:C-4:	C-4:N-1:	C(OC[6a])(CH3)2(CN)	O(C[6a]C[6a,6a]C[6a])(CC3)	C(CCCO)(N)	C(OC[6a])(CH3)2(CN)	O(C[6a]C[6a,6a]C[6a])(CC3)	C(CCCO)(N)	110.1670	0.000	1	110.1670	0.000	1	110.1670	0.000	1	110.1670	0.000	1	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:4:4:2:	3:4:	4:2:	O-2:C-4:C-4:C-2:	C[6a]-3:C-4:	C-4:C-2:	C(OC[6a])(CCHN)(CH3)(CC)	O(C[6a]C[6a]2)(CC3)	C(CCCO)(CH)	C(OC[6a])(CCHN)(CH3)(CC)	O(C[6a]C[6a]2)(CC3)	C(CCCO)(CH)	110.6027	0.868	6	110.6027	0.753	6	110.6027	0.753	6	110.6027	0.753	6	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	2:4:4:2:	3:4:	4:4:	O-2:C-4:C-4:C-2:	C[6a]-3:C-4:	C-4:C-4:	C(OC[6a])(CH3)2(CC)	O(C[6a]C[6a]2)(CC3)	C(CCCO)(CH3)	C(OC[6a])(CH3)2(CC)	O(C[6a]C[6a]2)(CC3)	C(CCCO)(CH3)	110.9630	0.000	1	110.9630	0.000	1	110.9630	0.000	1	110.9630	0.000	1	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:2:2:1:	4:3:	4:1:	C[6a]-3:C-2:O-2:H-1:	C-4:C-3:	C-4:N-1:	C(C[6a]C[6a]2)(CN)(OC)(H)	O(CC[6a]CH)(CCO)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OC)(H)	O(CC[6a]CH)(CCO)	C(CC[6a]HO)(N)	110.1040	0.000	1	110.1040	0.000	1	108.9580	1.142	6	108.9580	1.142	6	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:2:2:1:	4:3:	4:1:	C[6a]-3:C-2:O-2:H-1:	C-4:C-3:	C-4:N-1:	C(C[6a]C[6a]2)(CN)(OC)(H)	O(CC[6a]CH)(CC[3]O)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OC)(H)	O(CC[6a]CH)(CC[3]O)	C(CC[6a]HO)(N)	108.7288	1.017	5	108.7288	1.034	5	108.9580	1.142	6	108.9580	1.142	6	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:2:2:1:	4:3:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OC)(H)	O(CC[6a]CH)(CC[6a]O)	C(CC[6a]HO)(CH)	C(C[6a]C[6a]2)(CC)(OC)(H)	O(CC[6a]CH)(CC[6a]O)	C(CC[6a]HO)(CH)	106.5355	2.198	2	106.5355	4.833	2	107.4970	5.190	3	107.4970	5.190	3	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:2:2:1:	4:3:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OC)(H)	O(CC[6a]CH)(CNO)	C(CC[6a]HO)(CC)	C(C[6a]C[6a]2)(CC)(OC)(H)	O(CC[6a]CH)(CNO)	C(CC[6a]HO)(CC)	109.4200	0.000	1	109.4200	0.000	1	107.4970	5.190	3	107.4970	5.190	3	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:4:2:2:	4:3:	4:1:	C-3:C-4:C-2:O-2:	C-4:C-3:	C-4:N-1:	C(CC[6a]O)(CCHH)(CN)(OC)	O(CC3)(CNO)	C(CCCO)(N)	C(CC[6a]O)(CCHH)(CN)(OC)	O(CC3)(CNO)	C(CCCO)(N)	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:4:2:2:	4:3:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	O(CC[6a]CC)(CCO)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	O(CC[6a]CC)(CCO)	C(CC[6a]CO)(CC[6a])	112.1230	0.000	1	112.1230	0.000	1	110.6455	3.447	4	110.6455	3.447	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:4:2:2:	4:3:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	O(CC[6a]CC)(CC[3]O)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	O(CC[6a]CC)(CC[3]O)	C(CC[6a]CO)(CC[6a])	112.2160	0.000	1	112.2160	0.000	1	110.6455	3.447	4	110.6455	3.447	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:4:2:2:	4:3:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	O(CC[6a]CC)(CC[6a]O)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OC)	O(CC[6a]CC)(CC[6a]O)	C(CC[6a]CO)(CC[6a])	109.8450	0.000	1	109.8450	0.000	1	110.6455	3.447	4	110.6455	3.447	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	3:4:2:2:	4:3:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:C-3:	C-4:C-2:	C(C[6a]C[6a]2)(CH3)(CC)(OC)	O(CC[6a]CC)(CC[6a]O)	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CH3)(CC)(OC)	O(CC[6a]CC)(CC[6a]O)	C(CC[6a]CO)(CC)	108.3980	0.000	1	108.3980	0.000	1	110.6455	3.447	4	110.6455	3.447	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	3:4:	4:1:	C-4:C-2:O-2:H-1:	C-3:C-4:	C-4:N-1:	C(CCHO)(CN)(OC)(H)	O(CC[6a]O)(CCCH)	C(CCHO)(N)	C(CCHO)(CN)(OC)(H)	O(CC[6a]O)(CCCH)	C(CCHO)(N)	108.1320	3.704	2	108.1320	13.718	2	108.1320	13.718	2	108.1320	13.718	2	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	3:4:	4:2:	C-4:C-2:O-2:H-1:	C-3:C-4:	C-4:C-2:	C(CCHH)(CC)(OC)(H)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CC)	C(CCHH)(CC)(OC)(H)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CC)	109.7310	0.000	1	109.7310	0.000	1	109.4310	0.180	2	110.2103	0.875	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	3:4:	4:2:	C-4:C-2:O-2:H-1:	C-3:C-4:	C-4:C-2:	C(CC[5a]HH)(CC)(OC)(H)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CSi)	C(CC[5a]HH)(CC)(OC)(H)	O(CC[5,5,6]O)(CCCH)	C(CCHO)(CSi)	109.1310	0.000	1	109.1310	0.000	1	109.4310	0.180	2	110.2103	0.875	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	3:4:	4:2:	C-4:O-2:C-2:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(CC[6a]HH)(OC[6a])(CC)(H)	O(C[6a]C[6a]2)(CCCH)	C(CCHO)(CH)	C(CC[6a]HH)(OC[6a])(CC)(H)	O(C[6a]C[6a]2)(CCCH)	C(CCHO)(CH)	110.9030	0.000	1	110.9030	0.000	1	110.9030	0.000	1	110.2103	0.875	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	3:4:	4:2:	C[5,5]-4:O-2:C-2:H-1:	C[6a]-3:C-4:	C-4:C-2:	C(C[5,5]C[5,5]C[5]O[5])(OC[6a])(CC)(H)	O(C[6a]C[6a]2)(CC[5,5]CH)	C(CC[5,5]HO)(CC)	C(C[5,5]C[5,5]C[5]O[5])(OC[6a])(CC)(H)	O(C[6a]C[6a]2)(CC[5,5]CH)	C(CC[5,5]HO)(CC)	111.0760	0.000	1	111.0760	0.000	1	111.0760	0.000	1	110.2103	0.875	4	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	4:3:	4:1:	C-4:C-2:O-2:H-1:	C-4:C-3:	C-4:N-1:	C(CCHO)(CN)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(N)	C(CCHO)(CN)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(N)	111.1365	0.254	2	111.1365	0.064	2	111.1365	0.064	2	111.1365	0.064	2	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:1:	4:3:	4:2:	C-4:C-2:O-2:H-1:	C-4:C-3:	C-4:C-2:	C(CC3)(CC)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(CC)	C(CC3)(CC)(OC)(H)	O(CCCH)(CCO)	C(CCHO)(CC)	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	108.5670	0.000	1	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:2:2:2:	4:3:	4:2:	C-4:C-2:C-2:O-2:	C-4:C-3:	C-4:C-2:	C(CC3)(CC)2(OC)	O(CC3)(CCO)	C(CCCO)(CC)	C(CC3)(CC)2(OC)	O(CC3)(CCO)	C(CCCO)(CC)	110.4010	0.847	2	110.4010	0.718	2	110.4010	0.718	2	110.4010	0.718	2	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:3:2:2:	4:3:	4:1:	C-4:C-3:C-2:O-2:	C-4:C-3:	C-4:N-1:	C(CCHH)(COO)(CN)(OC)	O(CC3)(CNO)	C(CCCO)(N)	C(CCHH)(COO)(CN)(OC)	O(CC3)(CNO)	C(CCCO)(N)	110.2200	0.000	1	110.2200	0.000	1	110.5320	0.195	2	110.5320	0.195	2	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:3:2:2:	4:3:	4:1:	C-4:C-3:C-2:O-2:	C-4:C-3:	C-4:N-1:	C(CC[6a]HN)(COO)(CN)(OC)	O(CC3)(COO)	C(CCCO)(N)	C(CC[6a]HN)(COO)(CN)(OC)	O(CC3)(COO)	C(CCCO)(N)	110.8440	0.000	1	110.8440	0.000	1	110.5320	0.195	2	110.5320	0.195	2	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP2	C	O	C	4:4:2:2:	3:4:	4:1:	C-4:C-4:C-2:O-2:	C-3:C-4:	C-4:N-1:	C(CC[6a]CH)(CH3)(CN)(OC)	O(CC[6a]O)(CC3)	C(CCCO)(N)	C(CC[6a]CH)(CH3)(CN)(OC)	O(CC[6a]O)(CC3)	C(CCCO)(N)	108.0670	0.000	1	108.0670	0.000	1	108.0670	0.000	1	108.0670	0.000	1	110.1354	4.972	251	110.1354	4.972	251
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:1:	2:4:	C-2:O-2:H-1:H-1:	C-4:H-1:	C-2:C-4:	C(CC)(OH)(H)2	O(CCHH)(H)	C(CC[5])(CHHO)	C(CC)(OH)(H)2	O(CCHH)(H)	C(CC[5])(CHHO)	111.3640	0.000	1	111.3640	0.000	1	113.8525	12.385	2	113.8525	12.385	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:1:	2:4:	C-2:O-2:H-1:H-1:	C-4:H-1:	C-2:C-4:	C(CC)(OH)(H)2	O(CCHH)(H)	C(CC[6])(CHHO)	C(CC)(OH)(H)2	O(CCHH)(H)	C(CC[6])(CHHO)	116.3410	0.000	1	116.3410	0.000	1	113.8525	12.385	2	113.8525	12.385	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:1:	4:2:	C-2:O-2:H-1:H-1:	C-4:H-1:	C-4:C-2:	C(CC)(OH)(H)2	O(CCHH)(H)	C(CHHO)(CC)	C(CC)(OH)(H)2	O(CCHH)(H)	C(CHHO)(CC)	112.7159	0.577	8	112.7159	0.333	8	112.7159	0.333	8	110.9895	27.115	9	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:1:	4:2:	C-2:O-2:H-1:H-1:	C-4:H-1:	C-4:N-2:	C(CN)(OH)(H)2	O(CCHH)(H)	C(CHHO)(NC)	C(CN)(OH)(H)2	O(CCHH)(H)	C(CHHO)(NC)	97.1783	0.000	1	97.1783	0.000	1	97.1783	0.000	1	110.9895	27.115	9	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	2:4:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-2:C-4:	C(CC)(OC)(H)2	O(CCHH)(CH3)	C(CC[5a])(CHHO)	C(CC)(OC)(H)2	O(CCHH)(CH3)	C(CC[5a])(CHHO)	108.9915	0.562	2	108.9915	0.316	2	111.8281	4.802	9	111.5744	4.912	10	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	2:4:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-2:C-4:	C(CC)(OC)(H)2	O(CCHH)(CH3)	C(CC[6])(CHHO)	C(CC)(OC)(H)2	O(CCHH)(CH3)	C(CC[6])(CHHO)	114.5600	0.000	1	114.5600	0.000	1	111.8281	4.802	9	111.5744	4.912	10	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	2:4:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-2:C-4:	C(CC)(OC)(H)2	O(CCHH)2	C(CC[6a])(CHHO)	C(CC)(OC)(H)2	O(CCHH)2	C(CC[6a])(CHHO)	112.3183	1.619	6	112.3183	2.620	6	111.8281	4.802	9	111.5744	4.912	10	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	2:4:	C-2:O-2:H-1:H-1:	C-4:C-4:	O-2:C-4:	C(CO)(OC)(H)2	O(CCHH)2	C(OC[6a])(CHHO)	C(CO)(OC)(H)2	O(CCHH)2	C(OC[6a])(CHHO)	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	111.5744	4.912	10	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:1:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:N-1:	C(CN)(OC)(H)2	O(CC[5]HH)(CCHH)	C(CHHO)(N)	C(CN)(OC)(H)2	O(CC[5]HH)(CCHH)	C(CHHO)(N)	110.9460	0.000	1	110.9460	0.000	1	111.2710	0.211	2	111.2710	0.211	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:1:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:N-1:	C(CN)(OC)(H)2	O(CC[6]HH)(CCHH)	C(CHHO)(N)	C(CN)(OC)(H)2	O(CC[6]HH)(CCHH)	C(CHHO)(N)	111.5960	0.000	1	111.5960	0.000	1	111.2710	0.211	2	111.2710	0.211	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)(CH3)	C(CHHO)(CAu)	C(CC)(OC)(H)2	O(CCHH)(CH3)	C(CHHO)(CAu)	114.3950	0.000	1	114.3950	0.000	1	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CAu)	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CAu)	112.3105	0.446	2	112.3105	0.199	2	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CC)	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CC)	113.5690	0.627	4	113.5690	0.393	4	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CH)	111.2825	0.750	4	111.2825	0.563	4	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CSi)	C(CC)(OC)(H)2	O(CCHH)2	C(CHHO)(CSi)	110.0070	0.000	1	110.0070	0.000	1	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[5]HH)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[5]HH)(CCHH)	C(CHHO)(CH)	111.1640	1.807	2	111.1640	3.267	2	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[5a]CH)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[5a]CH)(CCHH)	C(CHHO)(CH)	113.2020	0.000	1	113.2020	0.000	1	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6]HH)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[6]HH)(CCHH)	C(CHHO)(CH)	112.1470	0.214	2	112.1470	0.046	2	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]2C)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[6a]2C)(CCHH)	C(CHHO)(CH)	108.4160	0.000	1	108.4160	0.000	1	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]CH)(CCHH)	C(CHHO)(CC)	C(CC)(OC)(H)2	O(CC[6a]CH)(CCHH)	C(CHHO)(CC)	112.7075	0.207	2	112.7075	0.043	2	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]CH)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[6a]CH)(CCHH)	C(CHHO)(CH)	112.7420	0.000	1	112.7420	0.000	1	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]HH)(CCHH)	C(CHHO)(CC)	C(CC)(OC)(H)2	O(CC[6a]HH)(CCHH)	C(CHHO)(CC)	112.6526	1.513	13	112.6526	2.289	13	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)(H)2	O(CC[6a]HH)(CCHH)	C(CHHO)(CH)	C(CC)(OC)(H)2	O(CC[6a]HH)(CCHH)	C(CHHO)(CH)	111.7803	1.734	10	111.7803	3.008	10	112.2071	2.423	44	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	C-4:C-4:	C-4:O-2:	C(CO)(OC)(H)2	O(CCHH)2	C(CHHO)(OC)	C(CO)(OC)(H)2	O(CCHH)2	C(CHHO)(OC)	108.4030	1.437	2	108.4030	2.065	2	108.4030	2.065	2	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	C-2:O-2:H-1:H-1:	S-4:C-4:	C-4:C-2:	C(CC)(OS)(H)2	O(SC[6a]OO)(CCHH)	C(CHHO)(CC)	C(CC)(OS)(H)2	O(SC[6a]OO)(CCHH)	C(CHHO)(CC)	110.6840	0.000	1	110.6840	0.000	1	110.6840	0.000	1	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	B[6]-4:C-4:	C-4:C-2:	C(OB[6])(CC)(H)2	O(B[6]N[5a,6]2O)(CCHH)	C(CHHO)(CH)	C(OB[6])(CC)(H)2	O(B[6]N[5a,6]2O)(CCHH)	C(CHHO)(CH)	111.9870	0.561	4	111.9870	0.315	4	111.9870	0.315	4	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	C-4:Si-4:	C-4:C-2:	C(OSi)(CC)(H)2	O(CCHH)(SiC3)	C(CHHO)(CC)	C(OSi)(CC)(H)2	O(CCHH)(SiC3)	C(CHHO)(CC)	112.7225	1.797	2	112.7225	3.228	2	112.7225	3.228	2	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	C[3x6]-4:C-4:	C-4:C-2:	C(OC[3x6])(CC)(H)2	O(C[3x6]C[6,6]3)(CCHH)	C(CHHO)(CH)	C(OC[3x6])(CC)(H)2	O(C[3x6]C[6,6]3)(CCHH)	C(CHHO)(CH)	108.5750	0.000	1	108.5750	0.000	1	108.5750	0.000	1	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	C[5,6]-4:C-4:	C-4:C-2:	C(OC[5,6])(CC)(H)2	O(C[5,6]C[5,6,6]C[5,6]H)(CCHH)	C(CHHO)(CH)	C(OC[5,6])(CC)(H)2	O(C[5,6]C[5,6,6]C[5,6]H)(CCHH)	C(CHHO)(CH)	110.5840	1.314	2	110.5840	1.726	2	110.5840	1.726	2	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	C[5]-4:C-4:	C-4:C-2:	C(OC[5])(CC)(H)2	O(C[5]C[5,5]C[5]H)(CCHH)	C(CHHO)(CH)	C(OC[5])(CC)(H)2	O(C[5]C[5,5]C[5]H)(CCHH)	C(CHHO)(CH)	112.6620	0.000	1	112.6620	0.000	1	112.6620	0.000	1	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	C[6]-4:C-4:	C-4:C-2:	C(OC[6])(CC)(H)2	O(C[6]C[6]2H)(CCHH)	C(CHHO)(CH)	C(OC[6])(CC)(H)2	O(C[6]C[6]2H)(CCHH)	C(CHHO)(CH)	112.6930	0.000	1	112.6930	0.000	1	112.6220	0.210	3	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:1:1:	4:4:	4:2:	O-2:C-2:H-1:H-1:	C[6]-4:C-4:	C-4:C-2:	C(OC[6])(CC)(H)2	O(C[6]C[6]O[6]H)(CCHH)	C(CHHO)(CH)	C(OC[6])(CC)(H)2	O(C[6]C[6]O[6]H)(CCHH)	C(CHHO)(CH)	112.5865	0.643	2	112.5865	0.413	2	112.6220	0.210	3	111.9711	2.719	60	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:2:1:	4:4:	2:4:	C-2:O-2:O-2:H-1:	C-4:C-4:	C-2:C-4:	C(CC)(OC)2(H)	O(CCHH)(CCHO)	C(CC[6a])(CHOO)	C(CC)(OC)2(H)	O(CCHH)(CCHO)	C(CC[6a])(CHOO)	110.2345	4.201	2	110.2345	17.648	2	110.2345	17.648	2	110.2345	17.648	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:2:2:1:	4:4:	4:2:	C-2:O-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(CC)(OC)2(H)	O(CCHH)(CCHO)	C(CHOO)(CC)	C(CC)(OC)2(H)	O(CCHH)(CCHO)	C(CHOO)(CC)	109.6025	2.404	4	109.6025	5.779	4	109.6025	5.779	4	109.6025	5.779	4	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	2:4:2:1:	4:4:	2:4:	O-2:C-4:C-2:H-1:	C[6]-4:C-4:	C-2:C-4:	C(OC[6])(CCHH)(CC)(H)	O(C[6]C[6]O[6]H)(CCCH)	C(CC[6a])(CCHO)	C(OC[6])(CCHH)(CC)(H)	O(C[6]C[6]O[6]H)(CCCH)	C(CC[6a])(CCHO)	104.6090	0.000	1	104.6090	0.000	1	104.6090	0.000	1	104.6090	0.000	1	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:1:	4:1:	C-3:C-2:O-2:H-1:	C-4:H-1:	C-4:N-1:	C(CNO)(CN)(OH)(H)	O(CCCH)(H)	C(CCHO)(N)	C(CNO)(CN)(OH)(H)	O(CCCH)(H)	C(CCHO)(N)	110.1440	0.000	1	110.1440	0.000	1	110.1440	0.000	1	109.9805	0.053	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:1:	4:1:	C[6a]-3:C-2:O-2:H-1:	C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(CN)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(N)	109.8170	0.000	1	109.8170	0.000	1	109.8170	0.000	1	109.9805	0.053	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:1:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CC)	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CC)	108.4010	0.000	1	108.4010	0.000	1	109.6617	5.329	8	109.6617	5.329	8	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:1:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CC[6a])	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CC[6a])	107.7290	0.000	1	107.7290	0.000	1	109.6617	5.329	8	109.6617	5.329	8	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:1:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CN[5a])	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CN[5a])	112.7075	0.749	2	112.7075	0.561	2	109.6617	5.329	8	109.6617	5.329	8	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:1:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CSi)	C(C[6a]C[6a]2)(CC)(OH)(H)	O(CC[6a]CH)(H)	C(CC[6a]HO)(CSi)	108.9373	1.894	4	108.9373	3.588	4	109.6617	5.329	8	109.6617	5.329	8	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:4:	4:1:	C[6a]-3:C-2:O-2:H-1:	C-4:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(CN)(OC)(H)	O(CC[6a]CH)(CC[6a]3)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(CN)(OC)(H)	O(CC[6a]CH)(CC[6a]3)	C(CC[6a]HO)(N)	110.4470	0.000	1	110.4470	0.000	1	110.4470	0.000	1	108.7667	17.230	3	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:4:	4:1:	C[6a]-3:O-2:C-2:H-1:	C[6]-4:C-4:	C-4:N-1:	C(C[6a]C[6a]2)(OC[6])(CN)(H)	O(C[6]C[6]O[6]H)(CC[6a]CH)	C(CC[6a]HO)(N)	C(C[6a]C[6a]2)(OC[6])(CN)(H)	O(C[6]C[6]O[6]H)(CC[6a]CH)	C(CC[6a]HO)(N)	107.9265	5.498	2	107.9265	30.225	2	107.9265	30.225	2	108.7667	17.230	3	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:2:2:1:	4:4:	4:2:	C[6a]-3:C-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CC)(OC)(H)	O(CC[6a]CH)(CC[5]HH)	C(CC[6a]HO)(CH)	C(C[6a]C[6a]2)(CC)(OC)(H)	O(CC[6a]CH)(CC[5]HH)	C(CC[6a]HO)(CH)	112.7440	0.000	1	112.7440	0.000	1	112.7440	0.000	1	112.7440	0.000	1	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[5a]-3:C[5a]-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[5a]C[5a]S[5a])2(CC)(OH)	O(CC[5a]2C)(H)	C(CC[5a]2O)(CC)	C(C[5a]C[5a]S[5a])2(CC)(OH)	O(CC[5a]2C)(H)	C(CC[5a]2O)(CC)	110.9633	0.633	4	110.9633	0.401	4	110.9633	0.401	4	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[6a]-3:C-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CH)	C(C[6a]C[5,6a]C[6a])(CCO)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CH)	108.4820	0.000	1	108.4820	0.000	1	109.0067	0.270	3	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[6a]-3:C-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]O)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	109.2690	0.356	2	109.2690	0.127	2	109.0067	0.270	3	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CAu)	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CAu)	109.3100	0.000	1	109.3100	0.000	1	108.9711	0.969	48	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CC)	108.9358	0.770	37	108.9358	0.593	37	108.9711	0.969	48	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CC[6a])	109.5250	1.102	6	109.5250	1.214	6	108.9711	0.969	48	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:1:	4:2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CH)	C(C[6a]C[6a]2)2(CC)(OH)	O(CC[6a]2C)(H)	C(CC[6a]2O)(CH)	108.3830	2.218	4	108.3830	4.920	4	108.9711	0.969	48	109.1180	1.148	55	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:4:	4:2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)2(CC)(OC)	O(CC[6a]2C)(CC[6a]CH)	C(CC[6a]2O)(CC[6a])	C(C[6a]C[6a]2)2(CC)(OC)	O(CC[6a]2C)(CC[6a]CH)	C(CC[6a]2O)(CC[6a])	110.6900	0.000	1	110.6900	0.000	1	110.6795	0.000	2	110.6795	0.000	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:3:2:2:	4:4:	4:2:	C[6a]-3:C[6a]-3:C-2:O-2:	C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)2(CC)(OC)	O(CC[6a]2C)(CH3)	C(CC[6a]2O)(CC)	C(C[6a]C[6a]2)2(CC)(OC)	O(CC[6a]2C)(CH3)	C(CC[6a]2O)(CC)	110.6690	0.000	1	110.6690	0.000	1	110.6795	0.000	2	110.6795	0.000	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(CN[5]O)(CH3)(CC)(OH)	O(CC3)(H)	C(CCCO)(CH)	C(CN[5]O)(CH3)(CC)(OH)	O(CC3)(H)	C(CCCO)(CH)	111.6200	1.006	2	111.6200	1.011	2	111.6200	1.011	2	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CCHN)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	105.5620	0.000	1	105.5620	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CH)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CH)	107.7320	0.608	2	107.7320	0.370	2	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CSi)	C(C[6a]C[6a]2)(CC[6a]HH)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CSi)	109.1060	0.000	1	109.1060	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]2)(CC[6a]HO)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	109.8280	0.000	1	109.8280	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CF3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CF3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC)	113.0670	1.034	2	113.0670	1.069	2	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CF3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[3])	C(C[6a]C[6a]2)(CF3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[3])	110.1520	0.000	1	110.1520	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CH3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC)	109.4270	0.000	1	109.4270	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(CH3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CMo)	C(C[6a]C[6a]2)(CH3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CMo)	109.9150	0.000	1	109.9150	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]N[6a])(CCHH)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	111.2610	0.000	1	111.2610	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:1:	4:2:	C[6a]-3:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	C(C[6a]C[6a]N[6a])(CH3)(CC)(OH)	O(CC[6a]CC)(H)	C(CC[6a]CO)(CC[6a])	110.3350	0.000	1	110.3350	0.000	1	109.7653	4.769	12	110.0303	4.567	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	3:4:2:2:	4:4:	4:2:	C[6a]-3:C-4:O-2:C-2:	Si[5]-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	O(Si[5]C[5,6a]C[5]C)(CC[6a]CC)	C(CC[6a]CO)(CSi)	C(C[6a]C[6a]2)(CC[6a]HH)(OSi[5])(CC)	O(Si[5]C[5,6a]C[5]C)(CC[6a]CC)	C(CC[6a]CO)(CSi)	110.0845	0.381	2	110.0845	0.145	2	110.0845	0.145	2	110.0845	0.145	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	2:4:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-2:C-4:	C(CCHN)(CC)(OH)(H)	O(CCCH)(H)	C(CC[6a])(CCHO)	C(CCHN)(CC)(OH)(H)	O(CCCH)(H)	C(CC[6a])(CCHO)	111.7800	0.000	2	111.7800	0.000	2	109.9236	0.280	34	110.0357	0.712	35	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	2:4:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-2:C-4:	C(CH3)(CC)(OH)(H)	O(CCCH)(H)	C(CC[6a])(CCHO)	C(CH3)(CC)(OH)(H)	O(CCCH)(H)	C(CC[6a])(CCHO)	109.8076	0.249	32	109.8076	0.062	32	109.9236	0.280	34	110.0357	0.712	35	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	2:4:	P-4:C-2:O-2:H-1:	C-4:H-1:	C-2:C-4:	C(PC[6a]C[6]O)(CC)(OH)(H)	O(CCHP)(H)	C(CC[6a])(CHOP)	C(PC[6a]C[6]O)(CC)(OH)(H)	O(CCHP)(H)	C(CC[6a])(CHOP)	113.8490	0.000	1	113.8490	0.000	1	113.8490	0.000	1	110.0357	0.712	35	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:1:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:N-1:	C(CCHO)(CN)(OH)(H)	O(CCCH)(H)	C(CCHO)(N)	C(CCHO)(CN)(OH)(H)	O(CCCH)(H)	C(CCHO)(N)	109.4150	0.000	1	109.4150	0.000	1	109.4150	0.000	1	111.0480	5.333	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:1:	C[3]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:N-1:	C(C[3]C[3]2C)(CN)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(N)	C(C[3]C[3]2C)(CN)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(N)	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	111.0480	5.333	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CCCH)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	C(CCCH)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	108.9450	1.144	2	108.9450	1.309	2	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CCCH)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CH)	C(CCCH)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CH)	106.8735	0.716	2	106.8735	0.513	2	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CCCO)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CH)	C(CCCO)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CH)	109.0790	0.000	1	109.0790	0.000	1	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CCHH)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	C(CCHH)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	109.5263	2.043	3	109.5263	4.172	3	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CCHO)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	C(CCHO)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	110.1180	0.000	1	110.1180	0.000	1	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CC[6a]CO)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CH)	C(CC[6a]CO)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CH)	110.2305	2.968	2	110.2305	8.807	2	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CCl2C)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	C(CCl2C)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	112.9190	0.000	1	112.9190	0.000	1	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(CH3)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	C(CH3)(CC)(OH)(H)	O(CCCH)(H)	C(CCHO)(CC)	109.3969	0.401	16	109.3969	0.161	16	109.3980	1.815	28	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[3,6]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	O(CC[3,6]CH)(H)	C(CC[3,6]HO)(CC)	C(C[3,6]C[3,6]C[6]O[3])(CC)(OH)(H)	O(CC[3,6]CH)(H)	C(CC[3,6]HO)(CC)	110.0670	0.000	1	110.0670	0.000	1	110.0670	0.000	1	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[3]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[3]C[3]N[3]C)(CC)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(CC)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(CC)	108.7600	0.000	1	108.7600	0.000	1	108.3917	0.499	3	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[3]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[3]C[3]N[3]C)(CC)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(CH)	C(C[3]C[3]N[3]C)(CC)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(CH)	107.5770	0.000	1	107.5770	0.000	1	108.3917	0.499	3	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[3]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[3]C[3]O[3]H)(CC)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(CC)	C(C[3]C[3]O[3]H)(CC)(OH)(H)	O(CC[3]CH)(H)	C(CC[3]HO)(CC)	108.8380	0.000	1	108.8380	0.000	1	108.3917	0.499	3	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[5]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[5]C[5]N[5]H)(CC)(OH)(H)	O(CC[5]CH)(H)	C(CC[5]HO)(CC)	C(C[5]C[5]N[5]H)(CC)(OH)(H)	O(CC[5]CH)(H)	C(CC[5]HO)(CC)	108.1865	0.483	2	108.1865	0.233	2	109.2600	1.618	4	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[5]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[5]C[5]O[5]H)(CC)(OH)(H)	O(CC[5]CH)(H)	C(CC[5]HO)(CH)	C(C[5]C[5]O[5]H)(CC)(OH)(H)	O(CC[5]CH)(H)	C(CC[5]HO)(CH)	110.3335	0.104	2	110.3335	0.011	2	109.2600	1.618	4	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	C[6]-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	O(CC[6]CH)(H)	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	O(CC[6]CH)(H)	C(CC[6]HO)(CC)	111.1110	0.287	2	111.1110	0.082	2	111.1110	0.082	2	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:1:	4:2:	P-4:C-2:O-2:H-1:	C-4:H-1:	C-4:C-2:	C(PO3)(CC)(OH)(H)	O(CCHP)(H)	C(CHOP)(CC)	C(PO3)(CC)(OH)(H)	O(CCHP)(H)	C(CHOP)(CC)	114.7800	0.000	1	114.7800	0.000	1	114.7800	0.000	1	109.5494	2.433	39	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:1:	C-4:C-2:O-2:H-1:	C-4:C-4:	C-4:N-1:	C(CC[5]HH)(CN)(OC)(H)	O(CCCH)2	C(CCHO)(N)	C(CC[5]HH)(CN)(OC)(H)	O(CCCH)2	C(CCHO)(N)	107.5170	0.438	3	107.5170	0.191	3	107.5170	0.191	3	107.6038	0.128	5	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:1:	C-4:C-2:O-2:H-1:	S-4:C-4:	C-4:N-1:	C(CCHH)(CN)(OS)(H)	O(SC[6a]OO)(CCCH)	C(CCHO)(N)	C(CCHH)(CN)(OS)(H)	O(SC[6a]OO)(CCCH)	C(CCHO)(N)	107.5440	0.000	1	107.5440	0.000	1	107.5440	0.000	1	107.6038	0.128	5	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:1:	C[5,5]-4:C-2:O-2:H-1:	C-4:S-4:	C-4:N-1:	C(C[5,5]C[5,5]O[5]2)(CN)(OS)(H)	O(CC[5,5]CH)(SC[6a]OO)	C(CC[5,5]HO)(N)	C(C[5,5]C[5,5]O[5]2)(CN)(OS)(H)	O(CC[5,5]CH)(SC[6a]OO)	C(CC[5,5]HO)(N)	107.9240	0.000	1	107.9240	0.000	1	107.9240	0.000	1	107.6038	0.128	5	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:2:	C-4:C-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(CCHO)(CC)(OC)(H)	O(CCCH)(CH3)	C(CCHO)(CC)	C(CCHO)(CC)(OC)(H)	O(CCCH)(CH3)	C(CCHO)(CC)	113.6790	0.000	1	113.6790	0.000	1	113.6790	0.000	1	112.6670	8.521	6	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:2:	C[5]-4:C-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(C[5]C[5]O[5]C)(CC)(OC)(H)	O(CC[5]CH)(CH3)	C(CC[5]HO)(CC)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	O(CC[5]CH)(CH3)	C(CC[5]HO)(CC)	118.0040	0.000	1	118.0040	0.000	1	114.8920	19.369	2	112.6670	8.521	6	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:2:	C[5]-4:C-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(C[5]C[5]O[5]C)(CC)(OC)(H)	O(CC[6a]HH)(CC[5]CH)	C(CC[5]HO)(CC[6a])	C(C[5]C[5]O[5]C)(CC)(OC)(H)	O(CC[6a]HH)(CC[5]CH)	C(CC[5]HO)(CC[6a])	111.7800	0.000	1	111.7800	0.000	1	114.8920	19.369	2	112.6670	8.521	6	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:2:	C[6]-4:C-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(CC)(OC)(H)	O(CC[6]CH)(CH3)	C(CC[6]HO)(CC[6a])	C(C[6]C[5,6]C[6]H)(CC)(OC)(H)	O(CC[6]CH)(CH3)	C(CC[6]HO)(CC[6a])	109.7570	0.000	1	109.7570	0.000	1	110.3030	0.596	2	112.6670	8.521	6	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:2:	C[6]-4:C-2:O-2:H-1:	C-4:C-4:	C-4:C-2:	C(C[6]C[6]N[6]H)(CC)(OC)(H)	O(CC[6]CH)(CHHO)	C(CC[6]HO)(CH)	C(C[6]C[6]N[6]H)(CC)(OC)(H)	O(CC[6]CH)(CHHO)	C(CC[6]HO)(CH)	110.8490	0.000	1	110.8490	0.000	1	110.3030	0.596	2	112.6670	8.521	6	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:1:	4:4:	4:2:	C[6]-4:O-2:C-2:H-1:	C-4:Si-4:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(OSi)(CC)(H)	O(CC[6]CH)(SiC3)	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(OSi)(CC)(H)	O(CC[6]CH)(SiC3)	C(CC[6]HO)(CC)	111.9330	0.000	1	111.9330	0.000	1	111.9330	0.000	1	112.6670	8.521	6	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:2:	4:4:	4:2:	C-4:C-2:C-2:O-2:	C-4:C-4:	C-4:C-2:	C(CCHH)(CC)2(OC)	O(CC[6a]HH)(CC3)	C(CCCO)(CC)	C(CCHH)(CC)2(OC)	O(CC[6a]HH)(CC3)	C(CCCO)(CC)	110.8325	0.258	2	110.8325	0.067	2	111.5045	1.081	4	111.5045	1.081	4	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:2:2:2:	4:4:	4:2:	C-4:C-2:C-2:O-2:	C-4:C-4:	C-4:C-2:	C(CF3)(CC)2(OC)	O(CC3)(CH3)	C(CCCO)(CC)	C(CF3)(CC)2(OC)	O(CC3)(CH3)	C(CCCO)(CC)	112.1765	1.170	2	112.1765	1.370	2	111.5045	1.081	4	111.5045	1.081	4	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:3:2:2:	4:1:	2:4:	C-4:C-3:C-2:O-2:	C-4:H-1:	C-2:C-4:	C(CC[5a]HH)(COO)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	C(CC[5a]HH)(COO)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	111.3410	0.000	1	111.3410	0.000	1	111.9925	0.849	2	111.9925	0.849	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:3:2:2:	4:1:	2:4:	C-4:C-3:C-2:O-2:	C-4:H-1:	C-2:C-4:	C(CF3)(COO)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	C(CF3)(COO)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	112.6440	0.000	1	112.6440	0.000	1	111.9925	0.849	2	111.9925	0.849	2	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:3:2:2:	4:1:	4:1:	C-4:C-3:C-2:O-2:	C-4:H-1:	C-4:N-1:	C(CC[6a]BrH)(CNO)(CN)(OH)	O(CC3)(H)	C(CCCO)(N)	C(CC[6a]BrH)(CNO)(CN)(OH)	O(CC3)(H)	C(CCCO)(N)	111.2430	0.000	1	111.2430	0.000	1	111.2430	0.000	1	111.2430	0.000	1	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:3:2:2:	4:4:	4:1:	C[5]-4:C[6a]-3:O-2:C-2:	C-4:Si-4:	C-4:N-1:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(OSi)(CN)	O(CC[6a]C[5]C)(SiC3)	C(CC[6a]C[5]O)(N)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(OSi)(CN)	O(CC[6a]C[5]C)(SiC3)	C(CC[6a]C[5]O)(N)	109.7680	0.000	1	109.7680	0.000	1	109.7680	0.000	1	109.7680	0.000	1	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	2:4:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-2:C-4:	C(CCHH)(CCHN)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	C(CCHH)(CCHN)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	111.2810	0.617	2	111.2810	0.380	2	109.4437	1.903	46	109.4437	1.903	46	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	2:4:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-2:C-4:	C(CCHN)(CF3)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	C(CCHN)(CF3)(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	109.7670	0.718	2	109.7670	0.516	2	109.4437	1.903	46	109.4437	1.903	46	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	2:4:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-2:C-4:	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CC[5])(CCCO)	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CC[5])(CCCO)	109.1235	2.695	2	109.1235	7.262	2	109.4437	1.903	46	109.4437	1.903	46	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	2:4:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-2:C-4:	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CC[6a])(CCCO)	109.3517	1.339	40	109.3517	1.794	40	109.4437	1.903	46	109.4437	1.903	46	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:1:	C[6]-4:C[6]-4:C-2:O-2:	C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)2(CN)(OH)	O(CC[6]2C)(H)	C(CC[6]2O)(N)	C(C[6]C[6]2H)2(CN)(OH)	O(CC[6]2C)(H)	C(CC[6]2O)(N)	104.8020	0.000	1	104.8020	0.000	1	104.8020	0.000	1	104.8020	0.000	1	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(CCHH)(CH3)(CC)(OH)	O(CC3)(H)	C(CCCO)(CC)	C(CCHH)(CH3)(CC)(OH)	O(CC3)(H)	C(CCCO)(CC)	110.0415	1.573	2	110.0415	2.475	2	110.1882	1.084	9	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CCCO)(CC)	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CCCO)(CC)	109.9887	0.859	6	109.9887	0.738	6	110.1882	1.084	9	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C-4:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CCCO)(CNi)	C(CH3)2(CC)(OH)	O(CC3)(H)	C(CCCO)(CNi)	111.6790	0.000	1	111.6790	0.000	1	110.1882	1.084	9	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C-4:P-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(CH3)(PO3)(CC)(OH)	O(CCCP)(H)	C(CCOP)(CSi)	C(CH3)(PO3)(CC)(OH)	O(CCCP)(H)	C(CCOP)(CSi)	113.5900	0.000	1	113.5900	0.000	1	113.5900	0.000	1	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C[3]-4:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CC3)(CC)(OH)	O(CC[3]CC)(H)	C(CC[3]CO)(CH)	C(C[3]C[3]2H)(CC3)(CC)(OH)	O(CC[3]CC)(H)	C(CC[3]CO)(CH)	108.2290	0.000	1	108.2290	0.000	1	108.5580	0.111	3	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C[3]-4:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[3]C[3]2H)(CCCH)(CC)(OH)	O(CC[3]CC)(H)	C(CC[3]CO)(CH)	C(C[3]C[3]2H)(CCCH)(CC)(OH)	O(CC[3]CC)(H)	C(CC[3]CO)(CH)	108.7225	0.244	2	108.7225	0.060	2	108.5580	0.111	3	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:1:	4:2:	C[5]-4:C-4:C-2:O-2:	C-4:H-1:	C-4:C-2:	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	O(CC[5]CC)(H)	C(CC[5]CO)(CH)	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	O(CC[5]CC)(H)	C(CC[5]CO)(CH)	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	110.0973	2.182	14	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:2:	4:1:	C-4:C-4:C-2:O-2:	C-4:O-2:	C-4:N-1:	C(CH3)2(CN)(OO)	O(CC3)(OC)	C(CCCO)(N)	C(CH3)2(CN)(OO)	O(CC3)(OC)	C(CCCO)(N)	112.1190	0.000	1	112.1190	0.000	1	112.1190	0.000	1	112.1190	0.000	1	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:4:	4:2:	C-4:C-4:C-2:O-2:	C-4:C-4:	C-4:C-2:	C(CH3)2(CC)(OC)	O(CC[6a]HH)(CC3)	C(CCCO)(CC)	C(CH3)2(CC)(OC)	O(CC[6a]HH)(CC3)	C(CCCO)(CC)	109.5145	2.239	2	109.5145	5.015	2	109.5145	5.015	2	110.4933	5.382	3	110.2118	4.388	337	110.2118	4.388	337
490	893	983	0:SP3_SP1_SP3	C	O	C	4:4:2:2:	4:4:	4:2:	C-4:C-4:O-2:C-2:	Si-4:C-4:	C-4:C-2:	C(CCHH)(CH3)(OSi)(CC)	O(SiC3)(CC3)	C(CCCO)(CH)	C(CCHH)(CH3)(OSi)(CC)	O(SiC3)(CC3)	C(CCCO)(CH)	112.4510	0.000	1	112.4510	0.000	1	112.4510	0.000	1	110.4933	5.382	3	110.2118	4.388	337	110.2118	4.388	337
490	893	992	0:SP3_SP2_SP3	C	O	P	2:4:1:1:	3:4:	4:2:2:1:	O-2:P-4:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-2:O-1:	C(OC[6a])(PO3)(H)2	O(C[6a]C[6a,6a]C[6a])(CHHP)	P(CHHO)(OC)2(O)	C(OC[6a])(PO3)(H)2	O(C[6a]C[6a,6a]C[6a])(CHHP)	P(CHHO)(OC)2(O)	107.9447	1.819	4	107.9447	3.310	4	107.9447	3.310	4	107.9447	3.310	4	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	2:4:1:1:	3:4:	4:4:4:1:	O-2:P-4:H-1:H-1:	C[6a]-3:C-4:	C-4:C-4:C-4:O-1:	C(OC[6a])(PCCO)(H)2	O(C[6a]C[6a]2)(CHHP)	P(CHHO)(CH3)2(O)	C(OC[6a])(PCCO)(H)2	O(C[6a]C[6a]2)(CHHP)	P(CHHO)(CH3)2(O)	112.2895	3.101	4	112.2895	9.618	4	112.2895	9.618	4	112.2895	9.618	4	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	3:4:2:1:	4:3:	4:2:2:1:	C[5a]-3:P-4:O-2:H-1:	C-4:C-3:	C-4:O-2:O-2:O-1:	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	O(CC[5a]HP)(CCO)	P(CC[5a]HO)(OC)2(O)	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	O(CC[5a]HP)(CCO)	P(CC[5a]HO)(OC)2(O)	105.9430	0.000	1	105.9430	0.000	1	105.9430	0.000	1	104.0280	5.055	4	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	3:4:2:1:	4:3:	4:2:2:1:	C[6a]-3:P-4:O-2:H-1:	C-4:C-3:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(OC)(H)	O(CC[6a]HP)(CC[5a]O)	P(CC[6a]HO)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	O(CC[6a]HP)(CC[5a]O)	P(CC[6a]HO)(OC)2(O)	104.1080	0.000	1	104.1080	0.000	1	103.3897	5.137	3	104.0280	5.055	4	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	3:4:2:1:	4:3:	4:2:2:1:	C[6a]-3:P-4:O-2:H-1:	C-4:C-3:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(OC)(H)	O(CC[6a]HP)(CC[6a]O)	P(CC[6a]HO)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(OC)(H)	O(CC[6a]HP)(CC[6a]O)	P(CC[6a]HO)(OC)2(O)	103.0305	3.082	2	103.0305	9.500	2	103.3897	5.137	3	104.0280	5.055	4	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	3:4:4:2:	4:3:	4:4:4:4:	C-3:C-4:P-4:O-2:	C-4:C-3:	C-4:C-4:C-4:C-4:	C(CFeO)(CH3)(PC3)(OC)	O(CCCP)(CFeO)	P(CCCO)(CCHH)3	C(CFeO)(CH3)(PC3)(OC)	O(CCCP)(CFeO)	P(CCCO)(CCHH)3	105.5342	0.332	5	105.5342	0.110	5	105.5342	0.110	5	105.5342	0.110	5	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	4:2:1:1:	3:4:	3:4:4:1:	P-4:O-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C[6]-4:C-4:O-1:	C(PC[6a]C[6]O)(OC[6a])(H)2	O(C[6a]C[6a]2)(CHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CHHO)(O)	C(PC[6a]C[6]O)(OC[6a])(H)2	O(C[6a]C[6a]2)(CHHP)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CHHO)(O)	115.8527	0.278	3	115.8527	0.077	3	115.8527	0.077	3	115.8527	0.077	3	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	4:2:1:1:	4:3:	4:4:2:1:	P-4:O-2:H-1:H-1:	C-4:C-3:	C-4:C-4:O-2:O-1:	C(PCOO)(OC)(H)2	O(CHHP)(CCO)	P(CCHN)(CHHO)(OC)(O)	C(PCOO)(OC)(H)2	O(CHHP)(CCO)	P(CCHN)(CHHO)(OC)(O)	109.5400	0.000	1	109.5400	0.000	1	109.5400	0.000	1	109.5400	0.000	1	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	4:4:2:1:	4:3:	4:2:1:1:	C-4:P-4:O-2:H-1:	C-4:C-3:	C-4:O-2:O-1:O-1:	C(CH3)(PO3)(OC)(H)	O(CCHP)(CCO)	P(CCHO)(OC)(O)2	C(CH3)(PO3)(OC)(H)	O(CCHP)(CCO)	P(CCHO)(OC)(O)2	108.5930	0.000	1	108.5930	0.000	1	108.5930	0.000	1	108.5930	0.000	1	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	4:4:2:1:	4:3:	4:2:2:1:	C-4:P-4:O-2:H-1:	C-4:C-3:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)(OC)(H)	O(CCHP)(CCO)	P(CCHO)(OC)2(O)	C(CH3)(PO3)(OC)(H)	O(CCHP)(CCO)	P(CCHO)(OC)2(O)	108.8200	0.000	1	108.8200	0.000	1	108.8200	0.000	1	108.3965	0.359	2	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP2_SP3	C	O	P	4:4:2:1:	4:3:	4:2:2:1:	C[3]-4:P-4:O-2:H-1:	C-4:C-3:	C-4:O-2:O-2:O-1:	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	O(CC[3]HP)(CNO)	P(CC[3]HO)(OC)2(O)	C(C[3]C[3]O[3]H)(PO3)(OC)(H)	O(CC[3]HP)(CNO)	P(CC[3]HO)(OC)2(O)	107.9730	0.000	1	107.9730	0.000	1	107.9730	0.000	1	108.3965	0.359	2	108.6335	17.410	24	108.6335	17.410	24
490	893	992	0:SP3_SP3_SP3	C	O	P	2:4:1:1:	4:4:	4:4:4:1:	O-2:P-4:H-1:H-1:	P[6]-4:C-4:	C-4:C-4:C-4:S-1:	C(OP[6])(PCCS)(H)2	O(P[6]N[6]2F)(CHHP)	P(CC[5]HH)(CHHO)2(S)	C(OP[6])(PCCS)(H)2	O(P[6]N[6]2F)(CHHP)	P(CC[5]HH)(CHHO)2(S)	115.5040	0.791	2	115.5040	0.625	2	115.5040	0.625	2	115.5040	0.625	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	2:4:1:1:	4:4:	4:4:4:4:	O-2:P-4:H-1:H-1:	B[6,6]-4:C-4:	C-4:C-4:C-4:C-4:	C(OB[6,6])(PC3)(H)2	O(B[6,6]C[6,6]2O)(CHHP)	P(CHHO)(CC3)3	C(OB[6,6])(PC3)(H)2	O(B[6,6]C[6,6]2O)(CHHP)	P(CHHO)(CC3)3	111.1660	0.000	1	111.1660	0.000	1	111.1660	0.000	1	111.1660	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	3:3:4:1:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]2O)(OH)(H)	O(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HO)(O)	C(C[6a]C[6a]2)(PC[6a]2O)(OH)(H)	O(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HO)(O)	105.5247	3.896	6	105.5247	15.179	6	105.5247	15.179	6	105.5247	15.179	6	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	3:3:4:4:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:B-4:	C(C[6a]C[6a]2)(PC[6a]2B)(OH)(H)	O(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HO)(BH3)	C(C[6a]C[6a]2)(PC[6a]2B)(OH)(H)	O(CC[6a]HP)(H)	P(C[6a]C[6a]2)2(CC[6a]HO)(BH3)	108.8985	1.850	2	108.8985	3.424	2	108.8985	3.424	2	108.8985	3.424	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	3:4:4:1:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C[6a]-3:C-4:C-4:O-1:	C(C[6a]C[6a]2)(PC[6a]CO)(OH)(H)	O(CC[6a]HP)(H)	P(C[6a]C[6a]2)(CC[6a]HO)(CC3)(O)	C(C[6a]C[6a]2)(PC[6a]CO)(OH)(H)	O(CC[6a]HP)(H)	P(C[6a]C[6a]2)(CC[6a]HO)(CC3)(O)	105.9630	2.831	2	105.9630	8.016	2	105.9630	8.016	2	105.9630	8.016	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	4:1:1:1:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C-4:H-1:O-1:O-1:	C(C[6a]C[6a]2)(PHOO)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(H)(O)2	C(C[6a]C[6a]2)(PHOO)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(H)(O)2	107.9960	0.000	1	107.9960	0.000	1	107.9960	0.000	1	107.9960	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	4:2:1:1:	C[6]-3:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(C[6]C[6]2)(PO3)(OH)(H)	O(CC[6]HP)(H)	P(CC[6]HO)(OH)(O)2	C(C[6]C[6]2)(PO3)(OH)(H)	O(CC[6]HP)(H)	P(CC[6]HO)(OH)(O)2	111.2100	0.000	1	111.2100	0.000	1	111.2100	0.000	1	111.2100	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	4:2:2:1:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(OC)2(O)	C(C[6a]C[6a]2)(PO3)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(OC)2(O)	104.4538	1.580	13	104.4538	2.496	13	104.5204	2.418	15	104.5204	2.418	15	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	4:2:2:1:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(OC[6a])2(O)	C(C[6a]C[6a]2)(PO3)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(OC[6a])2(O)	104.9530	1.861	2	104.9530	3.464	2	104.5204	2.418	15	104.5204	2.418	15	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:1:	4:4:4:4:	C[6a]-3:P-4:O-2:H-1:	C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[6a]C[6a]2)(PC3)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(CCHH)3	C(C[6a]C[6a]2)(PC3)(OH)(H)	O(CC[6a]HP)(H)	P(CC[6a]HO)(CCHH)3	105.4850	0.000	1	105.4850	0.000	1	105.4850	0.000	1	105.4850	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:4:	3:3:4:4:	C[6a]-3:P-4:O-2:H-1:	C-4:B-4:	C[6a]-3:C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(PC[6a]2C)(OB)(H)	O(CC[6a]HP)(BC[6a]3)	P(C[6a]C[6a]2)2(CC[6a]HO)(CZrHH)	C(C[6a]C[6a]2)(PC[6a]2C)(OB)(H)	O(CC[6a]HP)(BC[6a]3)	P(C[6a]C[6a]2)2(CC[6a]HO)(CZrHH)	104.6660	0.000	1	104.6660	0.000	1	104.6660	0.000	1	104.6660	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:4:	4:4:4:1:	C[6a]-3:P-4:O-2:H-1:	C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[6a]C[6a]2)(PCCH)(OC)(H)	O(CC[6a]HH)(CC[6a]HP)	P(CC[6a]HO)(CC3)2(H)	C(C[6a]C[6a]2)(PCCH)(OC)(H)	O(CC[6a]HH)(CC[6a]HP)	P(CC[6a]HO)(CC3)2(H)	106.5760	0.000	1	106.5760	0.000	1	106.5760	0.000	1	107.1335	0.622	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:2:1:	4:4:	4:4:4:1:	C[6a]-3:P-4:O-2:H-1:	C-4:P-4:	C-4:C-4:C-4:S-1:	C(C[6a]C[6a]2)(PCCS)(OP)(H)	O(CC[6a]HP)(PCCS)	P(CC[6a]HO)(CCHH)2(S)	C(C[6a]C[6a]2)(PCCS)(OP)(H)	O(CC[6a]HP)(PCCS)	P(CC[6a]HO)(CCHH)2(S)	107.6910	0.000	1	107.6910	0.000	1	107.6910	0.000	1	107.1335	0.622	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:4:2:	4:1:	3:4:2:1:	C[6a]-3:P-4:C-4:O-2:	C-4:H-1:	C[6a]-3:C-4:O-2:O-1:	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	O(CC[6a]CP)(H)	P(C[6a]C[6a]2)(CC[6a]CO)(OC)(O)	C(C[6a]C[6a]2)(PC[6a]OO)(CCHH)(OH)	O(CC[6a]CP)(H)	P(C[6a]C[6a]2)(CC[6a]CO)(OC)(O)	107.6230	0.000	2	107.6230	0.000	2	108.4347	1.976	3	108.4347	1.976	3	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:4:2:	4:1:	3:4:2:1:	C[6a]-3:P-4:C-4:O-2:	C-4:H-1:	C[6a]-3:C-4:O-2:O-1:	C(C[6a]C[6a]2)(PC[6a]OO)(CH3)(OH)	O(CC[6a]CP)(H)	P(C[6a]C[6a]2)(CC[6a]CO)(OC[6])(O)	C(C[6a]C[6a]2)(PC[6a]OO)(CH3)(OH)	O(CC[6a]CP)(H)	P(C[6a]C[6a]2)(CC[6a]CO)(OC[6])(O)	110.0580	0.000	1	110.0580	0.000	1	108.4347	1.976	3	108.4347	1.976	3	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:4:2:	4:1:	4:2:2:1:	C[6a]-3:C-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	O(CC[6a]CP)(H)	P(CC[6a]CO)(OC)2(O)	C(C[6a]C[6a]2)(CC[6a]HH)(PO3)(OH)	O(CC[6a]CP)(H)	P(CC[6a]CO)(OC)2(O)	104.2920	0.195	2	104.2920	0.038	2	105.5293	4.232	6	105.9271	4.130	12	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:4:2:	4:1:	4:2:2:1:	C[6a]-3:C-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(CH3)(PO3)(OH)	O(CC[6a]CP)(H)	P(CC[6a]CO)(OC)2(O)	C(C[6a]C[6a]2)(CH3)(PO3)(OH)	O(CC[6a]CP)(H)	P(CC[6a]CO)(OC)2(O)	104.3665	0.364	2	104.3665	0.133	2	105.5293	4.232	6	105.9271	4.130	12	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:4:2:	4:1:	4:2:2:1:	C[6a]-3:C-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(CHHN)(PO3)(OH)	O(CC[6a]CP)(H)	P(CC[6a]CO)(OC)2(O)	C(C[6a]C[6a]2)(CHHN)(PO3)(OH)	O(CC[6a]CP)(H)	P(CC[6a]CO)(OC)2(O)	107.9295	1.924	2	107.9295	3.702	2	105.5293	4.232	6	105.9271	4.130	12	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	3:4:4:2:	4:1:	4:2:2:1:	C[6a]-3:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6a]C[6a]2)(PO3)2(OH)	O(CC[6a]PP)(H)	P(CC[6a]OP)(OH)2(O)	C(C[6a]C[6a]2)(PO3)2(OH)	O(CC[6a]PP)(H)	P(CC[6a]OP)(OH)2(O)	106.3248	2.115	6	106.3248	4.473	6	106.3248	4.473	6	105.9271	4.130	12	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	2:4:4:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	O-2:C-4:C-4:O-1:	C(PCOO)(OH)(H)2	O(CHHP)(H)	P(OC[3x6])(CHHO)(CC3)(O)	C(PCOO)(OH)(H)2	O(CHHP)(H)	P(OC[3x6])(CHHO)(CC3)(O)	116.9250	0.000	1	116.9250	0.000	1	116.9250	0.000	1	116.9250	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	2:4:4:4:	P-4:O-2:H-1:H-1:	C-4:H-1:	O-2:C-4:B-4:C-4:	C(PBCO)(OH)(H)2	O(CHHP)(H)	P(OC[3x6])(CHHO)(BH3)(CC3)	C(PBCO)(OH)(H)2	O(CHHP)(H)	P(OC[3x6])(CHHO)(BH3)(CC3)	116.4470	0.588	2	116.4470	0.346	2	116.4470	0.346	2	116.4470	0.346	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	3:2:4:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	C[6a]-3:O-2:C-4:O-1:	C(PC[6a]OO)(OH)(H)2	O(CHHP)(H)	P(C[6a]C[6a]2)(OC[3x6])(CHHO)(O)	C(PC[6a]OO)(OH)(H)2	O(CHHP)(H)	P(C[6a]C[6a]2)(OC[3x6])(CHHO)(O)	109.5800	0.000	1	109.5800	0.000	1	109.5800	0.000	1	109.5800	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	3:3:4:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(OH)(H)2	O(CHHP)(H)	P(C[6a]C[6a]2)2(CHHO)(O)	C(PC[6a]2O)(OH)(H)2	O(CHHP)(H)	P(C[6a]C[6a]2)2(CHHO)(O)	111.0900	0.000	1	111.0900	0.000	1	111.0900	0.000	1	111.0900	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	3:4:2:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	N-3:C-4:O-2:O-1:	C(PNOO)(OH)(H)2	O(CHHP)(H)	P(NC[6]C)(CHHO)(OC)(O)	C(PNOO)(OH)(H)2	O(CHHP)(H)	P(NC[6]C)(CHHO)(OC)(O)	110.3145	0.127	2	110.3145	0.016	2	110.3145	0.016	2	110.3145	0.016	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:3:2:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:N-3:O-2:O-1:	C(PNOO)(OH)(H)2	O(CHHP)(H)	P(CHHO)(NCC)(OC)(O)	C(PNOO)(OH)(H)2	O(CHHP)(H)	P(CHHO)(NCC)(OC)(O)	109.3190	0.000	1	109.3190	0.000	1	109.3190	0.000	1	109.3190	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:2:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:O-2:O-1:	C(PCOO)(OH)(H)2	O(CHHP)(H)	P(CC[6a]CN)(CHHO)(OC)(O)	C(PCOO)(OH)(H)2	O(CHHP)(H)	P(CC[6a]CN)(CHHO)(OC)(O)	108.5280	0.000	1	108.5280	0.000	1	108.5280	0.000	1	108.5280	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:4:1:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-4:O-1:	C(PCCO)(OH)(H)2	O(CHHP)(H)	P(CCHH)(CHHO)2(O)	C(PCCO)(OH)(H)2	O(CHHP)(H)	P(CCHH)(CHHO)2(O)	113.3040	5.636	2	113.3040	31.760	2	113.3040	31.760	2	113.3040	31.760	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-4:B-4:	C(PBCC)(OH)(H)2	O(CHHP)(H)	P(CCHH)(CHHO)2(BH3)	C(PBCC)(OH)(H)2	O(CHHP)(H)	P(CCHH)(CHHO)2(BH3)	111.8405	2.019	2	111.8405	4.076	2	111.8405	4.076	2	111.3362	8.374	11	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-4:C-4:	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CCHH)(CHHO)3	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CCHH)(CHHO)3	109.9617	1.237	3	109.9617	1.530	3	111.2241	9.881	9	111.3362	8.374	11	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-4:C-4:	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CC[5,6]HH)(CHHO)3	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CC[5,6]HH)(CHHO)3	109.9843	2.484	3	109.9843	6.170	3	111.2241	9.881	9	111.3362	8.374	11	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-4:C-4:	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CHHO)(CC3)3	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CHHO)(CC3)3	112.0020	0.000	1	112.0020	0.000	1	111.2241	9.881	9	111.3362	8.374	11	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:1:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:H-1:	C-4:C-4:C-4:C-4:	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CHHO)(CH3)3	C(PC3)(OH)(H)2	O(CHHP)(H)	P(CHHO)(CH3)3	114.5885	5.568	2	114.5885	31.008	2	111.2241	9.881	9	111.3362	8.374	11	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:3:	4:4:4:1:	P-4:O-2:H-1:H-1:	C-4:N-3:	C-4:C-4:C-4:O-1:	C(PCCO)(ON)(H)2	O(CHHP)(NOO)	P(CHHO)3(O)	C(PCCO)(ON)(H)2	O(CHHP)(NOO)	P(CHHO)3(O)	104.4913	2.121	3	104.4913	4.500	3	104.4913	4.500	3	104.4913	4.500	3	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:4:	2:4:3:1:	P-4:O-2:H-1:H-1:	C-4:C-4:	O-2:C-4:N-3:O-1:	C(PNOO)(OC)(H)2	O(CCCH)(CHHP)	P(OC[6a])(CHHO)(NCH)(O)	C(PNOO)(OC)(H)2	O(CCCH)(CHHP)	P(OC[6a])(CHHO)(NCH)(O)	104.5520	0.000	1	104.5520	0.000	1	104.5520	0.000	1	104.5520	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:4:	3:3:3:4:	P-4:O-2:H-1:H-1:	B[6,6]-4:C-4:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(PC[6a]3)(OB[6,6])(H)2	O(B[6,6]C[6,6]2O)(CHHP)	P(C[6a]C[6a]2)3(CHHO)	C(PC[6a]3)(OB[6,6])(H)2	O(B[6,6]C[6,6]2O)(CHHP)	P(C[6a]C[6a]2)3(CHHO)	107.6520	0.000	1	107.6520	0.000	1	107.6520	0.000	1	107.6520	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:4:	4:2:2:1:	P-4:O-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-2:O-1:	C(PO3)(OC)(H)2	O(CCCH)(CHHP)	P(CHHO)(OC)2(O)	C(PO3)(OC)(H)2	O(CCCH)(CHHP)	P(CHHO)(OC)2(O)	110.3070	0.000	1	110.3070	0.000	1	109.0103	1.604	3	109.0103	1.604	3	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:4:	4:2:2:1:	P-4:O-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-2:O-1:	C(PO3)(OC)(H)2	O(CCHH)(CHHP)	P(CHHO)(OC)2(O)	C(PO3)(OC)(H)2	O(CCHH)(CHHP)	P(CHHO)(OC)2(O)	108.3620	0.829	2	108.3620	0.687	2	109.0103	1.604	3	109.0103	1.604	3	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:4:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:C-4:	C-4:C-4:C-4:C-4:	C(PC3)(OC)(H)2	O(CHHP)(CH3)	P(CCHH)3(CHHO)	C(PC3)(OC)(H)2	O(CHHP)(CH3)	P(CCHH)3(CHHO)	107.6260	0.000	1	107.6260	0.000	1	107.1515	0.450	2	107.1515	0.450	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:1:1:	4:4:	4:4:4:4:	P-4:O-2:H-1:H-1:	C-4:C-4:	C-4:C-4:C-4:C-4:	C(PC3)(OC)(H)2	O(CHHP)(CH3)	P(CHHO)(CH3)3	C(PC3)(OC)(H)2	O(CHHP)(CH3)	P(CHHO)(CH3)3	106.6770	0.000	1	106.6770	0.000	1	107.1515	0.450	2	107.1515	0.450	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:2:1:	4:1:	3:4:4:1:	P-4:C-2:O-2:H-1:	C-4:H-1:	C[6a]-3:C[6]-4:C-4:O-1:	C(PC[6a]C[6]O)(CC)(OH)(H)	O(CCHP)(H)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CCHO)(O)	C(PC[6a]C[6]O)(CC)(OH)(H)	O(CCHP)(H)	P(C[6a]C[6a]2)(C[6]C[6]2H)(CCHO)(O)	108.8270	0.000	1	108.8270	0.000	1	108.8270	0.000	1	108.8270	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:2:2:1:	4:1:	4:2:2:1:	P-4:C-2:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(PO3)(CC)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	C(PO3)(CC)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	109.9550	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:3:2:1:	4:1:	4:2:2:1:	P-4:C-3:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(PO3)(CCH)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	C(PO3)(CCH)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	105.4743	1.753	3	105.4743	3.072	3	105.4743	3.072	3	105.4743	3.072	3	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:3:4:2:	4:1:	4:2:2:1:	C[3]-4:C[6a]-3:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	O(CC[6a]C[3]P)(H)	P(CC[6a]C[3]O)(OC)2(O)	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(PO3)(OH)	O(CC[6a]C[3]P)(H)	P(CC[6a]C[3]O)(OC)2(O)	107.6380	0.000	1	107.6380	0.000	1	107.6380	0.000	1	105.5700	8.553	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:3:4:2:	4:1:	4:2:2:1:	C[5]-4:C[6a]-3:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(PO3)(OH)	O(CC[6a]C[5]P)(H)	P(CC[6a]C[5]O)(OC)2(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(PO3)(OH)	O(CC[6a]C[5]P)(H)	P(CC[6a]C[5]O)(OC)2(O)	103.5020	0.000	1	103.5020	0.000	1	103.5020	0.000	1	105.5700	8.553	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	3:3:4:1:	C[5]-4:P-4:O-2:H-1:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(PC[6a]2O)(OH)(H)	O(CC[5]HP)(H)	P(C[6a]C[6a]2)2(CC[5]HO)(O)	C(C[5]C[5]N[5]H)(PC[6a]2O)(OH)(H)	O(CC[5]HP)(H)	P(C[6a]C[6a]2)2(CC[5]HO)(O)	109.4660	0.000	1	109.4660	0.000	1	109.4660	0.000	1	109.0005	0.433	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	3:3:4:1:	P-4:C-4:O-2:H-1:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(CCHH)(OH)(H)	O(CCHP)(H)	P(C[6a]C[6a]2)2(CCHO)(O)	C(PC[6a]2O)(CCHH)(OH)(H)	O(CCHP)(H)	P(C[6a]C[6a]2)2(CCHO)(O)	108.5350	0.000	1	108.5350	0.000	1	108.5350	0.000	1	109.0005	0.433	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	3:4:2:1:	P-4:C-4:O-2:H-1:	C-4:H-1:	C[6a]-3:C-4:O-2:O-1:	C(PC[6a]OO)(CCCH)(OH)(H)	O(CCHP)(H)	P(C[6a]C[6a]2)(CCHO)(OC)(O)	C(PC[6a]OO)(CCCH)(OH)(H)	O(CCHP)(H)	P(C[6a]C[6a]2)(CCHO)(OC)(O)	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	110.8450	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHN)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	C(CCHN)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	109.2640	0.000	1	109.2640	0.000	1	106.8657	7.173	6	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHO)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	C(CCHO)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	107.1867	1.963	3	107.1867	3.851	3	106.8657	7.173	6	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHS)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	C(CCHS)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	102.3170	0.000	1	102.3170	0.000	1	106.8657	7.173	6	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CC[6a]CH)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	C(CC[6a]CH)(PO3)(OH)(H)	O(CCHP)(H)	P(CCHO)(OC)2(O)	108.0530	0.000	1	108.0530	0.000	1	106.8657	7.173	6	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C[3]-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	O(CC[3]HP)(H)	P(CC[3]HO)(OC)2(O)	C(C[3]C[3,6]C[3]H)(PO3)(OH)(H)	O(CC[3]HP)(H)	P(CC[3]HO)(OC)2(O)	108.6510	0.000	1	108.6510	0.000	1	109.5325	1.554	2	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C[3]-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	O(CC[3]HP)(H)	P(CC[3]HO)(OC)2(O)	C(C[3]C[3]N[3]H)(PO3)(OH)(H)	O(CC[3]HP)(H)	P(CC[3]HO)(OC)2(O)	110.4140	0.000	1	110.4140	0.000	1	109.5325	1.554	2	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:2:2:1:	C[6]-4:P-4:O-2:H-1:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(PO3)(OH)(H)	O(CC[6]HP)(H)	P(CC[6]HO)(OC)2(O)	C(C[6]C[6,6a]C[6]H)(PO3)(OH)(H)	O(CC[6]HP)(H)	P(CC[6]HO)(OC)2(O)	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	107.8617	6.987	9	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:1:	4:4:4:1:	C-4:P-4:O-2:H-1:	C-4:H-1:	C-4:C-4:C-4:O-1:	C(CHHS)(PCCO)(OH)(H)	O(CCHP)(H)	P(CCHH)2(CCHO)(O)	C(CHHS)(PCCO)(OH)(H)	O(CCHP)(H)	P(CCHH)2(CCHO)(O)	108.5410	0.000	1	108.5410	0.000	1	108.5410	0.000	1	108.5410	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:4:	3:3:4:1:	C[3x6]-4:P-4:O-2:H-1:	C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[3x6]C[4x6]2O)(PC[6a]2O)(OC)(H)	O(CC[3x6]HP)(CH3)	P(C[6a]C[6a]2)2(CC[3x6]HO)(O)	C(C[3x6]C[4x6]2O)(PC[6a]2O)(OC)(H)	O(CC[3x6]HP)(CH3)	P(C[6a]C[6a]2)2(CC[3x6]HO)(O)	107.8150	0.000	1	107.8150	0.000	1	107.8150	0.000	1	107.8150	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:4:	3:4:2:1:	P-4:C-4:O-2:H-1:	P-4:C-4:	C[6a]-3:C-4:O-2:O-1:	C(PC[6a]OO)(CCHH)(OP)(H)	O(PC[6a]CO)(CCHP)	P(C[6a]C[6a]2)(CCHO)(OC)(O)	C(PC[6a]OO)(CCHH)(OP)(H)	O(PC[6a]CO)(CCHP)	P(C[6a]C[6a]2)(CCHO)(OC)(O)	104.5660	0.000	1	104.5660	0.000	1	104.5660	0.000	1	104.5660	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:4:	4:2:2:1:	C-4:P-4:O-2:H-1:	C-4:C-4:	C-4:O-2:O-2:O-1:	C(CC[6a]HO)(PO3)(OC)(H)	O(CC[6a]HH)(CCHP)	P(CCHO)(OC)2(O)	C(CC[6a]HO)(PO3)(OC)(H)	O(CC[6a]HH)(CCHP)	P(CCHO)(OC)2(O)	111.9900	1.754	2	111.9900	3.075	2	111.9900	3.075	2	111.9900	3.075	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:1:	4:4:	4:4:4:1:	P-4:C-4:O-2:H-1:	C-4:C-4:	C-4:C-4:C-4:H-1:	C(PCCH)(CH3)(OC)(H)	O(CCHH)(CCHP)	P(CCHO)(CC3)2(H)	C(PCCH)(CH3)(OC)(H)	O(CCHH)(CCHP)	P(CCHO)(CC3)2(H)	105.4830	0.000	1	105.4830	0.000	1	105.4830	0.000	1	105.4830	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:2:2:	4:1:	4:2:2:1:	C-4:P-4:C-2:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)(CC)(OH)	O(CCCP)(H)	P(CCCO)(OC)2(O)	C(CH3)(PO3)(CC)(OH)	O(CCCP)(H)	P(CCCO)(OC)2(O)	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	109.7140	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:3:2:	4:1:	4:4:1:1:	P-4:C-4:C-3:O-2:	C-4:H-1:	C-4:C-4:O-1:O-1:	C(PCOO)(CH3)(CNO)(OH)	O(CCCP)(H)	P(CCCO)2(O)2	C(PCOO)(CH3)(CNO)(OH)	O(CCCP)(H)	P(CCCO)2(O)2	111.4060	0.000	1	111.4060	0.000	1	107.2850	33.965	2	107.2850	33.965	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:3:2:	4:1:	4:4:1:1:	P-4:C-4:C-3:O-2:	C-4:H-1:	C-4:C-4:O-1:O-1:	C(PCOO)(CH3)(COO)(OH)	O(CCCP)(H)	P(CCCO)2(O)2	C(PCOO)(CH3)(COO)(OH)	O(CCCP)(H)	P(CCCO)2(O)2	103.1640	0.000	1	103.1640	0.000	1	107.2850	33.965	2	107.2850	33.965	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	2:4:1:1:	C-4:C-4:P-4:O-2:	C-4:H-1:	O-2:C-4:O-1:O-1:	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(O)2	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(O)2	105.4810	0.000	1	105.4810	0.000	1	105.4810	0.000	1	105.4810	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	2:4:2:1:	C-4:C-4:P-4:O-2:	C-4:H-1:	O-2:C-4:O-2:O-1:	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(OCu)(O)	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(OCu)(O)	103.2820	1.383	4	103.2820	1.912	4	103.9090	3.241	10	103.9090	3.241	10	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	2:4:2:1:	C-4:C-4:P-4:O-2:	C-4:H-1:	O-2:C-4:O-2:O-1:	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(OH)(O)	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(OH)(O)	106.0640	2.271	2	106.0640	5.158	2	103.9090	3.241	10	103.9090	3.241	10	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	2:4:2:1:	C-4:C-4:P-4:O-2:	C-4:H-1:	O-2:C-4:O-2:O-1:	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(OZn)(O)	C(CH3)2(PO3)(OH)	O(CCCP)(H)	P(OC[6a])(CCCO)(OZn)(O)	103.4585	1.484	4	103.4585	2.201	4	103.9090	3.241	10	103.9090	3.241	10	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	3:2:4:1:	P-4:C-4:C-4:O-2:	C-4:H-1:	C[6a]-3:O-2:C-4:O-1:	C(PC[6a]OO)(CCHH)(CH3)(OH)	O(CCCP)(H)	P(C[6a]C[6a]2)(OC[6])(CCCO)(O)	C(PC[6a]OO)(CCHH)(CH3)(OH)	O(CCCP)(H)	P(C[6a]C[6a]2)(OC[6])(CCCO)(O)	109.4520	0.269	2	109.4520	0.072	2	109.4520	0.072	2	109.4520	0.072	2	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	3:3:4:1:	P-4:C-4:C-4:O-2:	C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(PC[6a]2O)(CH3)2(OH)	O(CCCP)(H)	P(C[6a]C[6a]2)2(CCCO)(O)	C(PC[6a]2O)(CH3)2(OH)	O(CCCP)(H)	P(C[6a]C[6a]2)2(CCCO)(O)	105.4560	0.000	1	105.4560	0.000	1	105.4560	0.000	1	105.4560	0.000	1	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:1:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-1:O-1:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(O)3	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(O)3	107.2809	1.303	8	107.2809	1.697	8	107.2809	1.697	8	107.2809	1.697	8	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CAsHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CAsHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	109.4690	0.000	1	109.4690	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	104.7407	2.743	9	104.7407	7.524	9	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(O)2	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(O)2	108.8010	0.000	1	108.8010	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CC[5a]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CC[5a]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	106.3770	0.000	1	106.3770	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CC[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CC[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	107.4033	1.848	3	107.4033	3.414	3	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	107.3449	1.132	7	107.3449	1.282	7	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CHHP)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CHHP)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	109.1880	0.000	1	109.1880	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CHHS)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CHHS)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	111.0200	0.000	1	111.0200	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CN[5]CC)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CN[5]CC)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	103.4190	0.000	1	103.4190	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	110.9677	0.224	3	110.9677	0.050	3	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CN[5a]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CN[5a]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	109.3310	2.424	2	109.3310	5.876	2	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(CN[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	C(CN[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)(O)2	113.4420	0.000	1	113.4420	0.000	1	107.4055	8.865	31	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C[4]-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(C[4]C[4]2N[5])(PO3)2(OH)	O(CC[4]PP)(H)	P(CC[4]OP)(OH)(O)2	C(C[4]C[4]2N[5])(PO3)2(OH)	O(CC[4]PP)(H)	P(CC[4]OP)(OH)(O)2	104.0910	0.000	1	104.0910	0.000	1	104.0910	0.000	1	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:1:1:	C[5]-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-1:O-1:	C(C[5]C[5]2N[5])(PO3)2(OH)	O(CC[5]PP)(H)	P(CC[5]OP)(OH)(O)2	C(C[5]C[5]2N[5])(PO3)2(OH)	O(CC[5]PP)(H)	P(CC[5]OP)(OH)(O)2	109.6470	0.000	1	109.6470	0.000	1	109.6470	0.000	1	107.3730	8.810	33	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:C-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(CH3)(PO3)(OH)	O(CCCP)(H)	P(CCCO)(OC)2(O)	C(CCHH)(CH3)(PO3)(OH)	O(CCCP)(H)	P(CCCO)(OC)2(O)	103.9580	0.000	1	103.9580	0.000	1	104.1345	0.062	2	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:C-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHN)(CH3)(PO3)(OH)	O(CCCP)(H)	P(CCCO)(OC)2(O)	C(CCHN)(CH3)(PO3)(OH)	O(CCCP)(H)	P(CCCO)(OC)2(O)	104.3110	0.000	1	104.3110	0.000	1	104.1345	0.062	2	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CAsHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CAsHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	109.0810	0.000	1	109.0810	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCo)(OH)(O)	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCo)(OH)(O)	109.1935	0.646	2	109.1935	0.417	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCu)(OH)(O)	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCu)(OH)(O)	107.7905	0.286	2	107.7905	0.082	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	105.9940	0.000	1	105.9940	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OMg)(OH)(O)	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OMg)(OH)(O)	105.4210	1.662	4	105.4210	2.761	4	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)(O)	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)(O)	107.6790	1.949	4	107.6790	3.800	4	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CC[5a]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CC[5a]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	101.5040	0.000	1	101.5040	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CC[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CC[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	109.3240	0.000	1	109.3240	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCo)(OH)(O)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCo)(OH)(O)	107.4945	1.718	4	107.4945	2.952	4	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCu)(OH)(O)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCu)(OH)(O)	106.6400	0.434	2	106.6400	0.188	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	105.0980	2.183	7	105.0980	4.767	7	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OMg)(OH)(O)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OMg)(OH)(O)	108.3865	0.499	2	108.3865	0.249	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)(O)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)(O)	107.1853	1.608	6	107.1853	2.586	6	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OZn)(OH)(O)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OZn)(OH)(O)	105.8500	0.000	1	105.8500	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CHHP)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CHHP)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	108.8790	0.000	1	108.8790	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CHHS)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CHHS)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	109.3910	0.000	1	109.3910	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[5]CC)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CN[5]CC)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	108.9770	0.000	1	108.9770	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCu)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCu)(OH)(O)	106.0275	1.242	2	106.0275	1.544	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	108.3680	0.000	1	108.3680	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OMn)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OMn)(OH)(O)	109.7265	1.798	2	109.7265	3.233	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)(O)	109.4885	2.187	2	109.4885	4.783	2	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OZn)(OH)(O)	C(CN[5]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OZn)(OH)(O)	109.2353	3.783	4	109.2353	14.314	4	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(CN[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	C(CN[6]HH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OH)2(O)	107.5030	0.000	1	107.5030	0.000	1	107.3112	5.353	53	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C[4]-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[4]C[4]2N[5])(PO3)2(OH)	O(CC[4]PP)(H)	P(CC[4]OP)(OH)2(O)	C(C[4]C[4]2N[5])(PO3)2(OH)	O(CC[4]PP)(H)	P(CC[4]OP)(OH)2(O)	110.3570	0.000	1	110.3570	0.000	1	110.3570	0.000	1	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:1:	C[5]-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[5]C[5]2N[5])(PO3)2(OH)	O(CC[5]PP)(H)	P(CC[5]OP)(OH)2(O)	C(C[5]C[5]2N[5])(PO3)2(OH)	O(CC[5]PP)(H)	P(CC[5]OP)(OH)2(O)	106.9640	0.000	1	106.9640	0.000	1	106.9640	0.000	1	107.2471	5.496	57	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-2:	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)2(OH)	C(CCHH)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)2(OH)	106.8830	0.000	1	106.8830	0.000	1	106.4727	2.396	6	106.4727	2.396	6	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-2:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCo)(OH)2	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OCo)(OH)2	106.2665	2.370	2	106.2665	5.615	2	106.4727	2.396	6	106.4727	2.396	6	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-2:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)2	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(ONi)(OH)2	106.0335	2.225	2	106.0335	4.952	2	106.4727	2.396	6	106.4727	2.396	6	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:2:2:2:	C-4:P-4:P-4:O-2:	C-4:H-1:	C-4:O-2:O-2:O-2:	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OZn)2(OH)	C(CH3)(PO3)2(OH)	O(CCPP)(H)	P(CCOP)(OZn)2(OH)	107.3530	0.000	1	107.3530	0.000	1	106.4727	2.396	6	106.4727	2.396	6	107.3990	9.931	229	107.3990	9.931	229
490	893	992	0:SP3_SP3_SP3	C	O	P	4:4:4:2:	4:1:	4:4:1:1:	P-4:P-4:C-4:O-2:	C-4:H-1:	C-4:C-4:O-1:O-1:	C(PCOO)2(CH3)(OH)	O(CCPP)(H)	P(CCOP)(CHHN)(O)2	C(PCOO)2(CH3)(OH)	O(CCPP)(H)	P(CCOP)(CHHN)(O)2	105.5805	4.977	2	105.5805	24.774	2	105.5805	24.774	2	105.5805	24.774	2	107.3990	9.931	229	107.3990	9.931	229
490	897	930	0:SP3_SP2_SP3	C	O[4]	C	3:4:3:1:	4:4:4:	4:2:1:	O[4]-3:C-4:C-3:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:O-2:O-1:	C(O[4]Ga[4]2)(CH3)(COO)(H)	O[4](Ga[4]O[4]CC)2(CCCH)	C(CO[4]CH)(OC)(O)	C(O[4]Ga[4]2)(CH3)(COO)(H)	O[4](Ga[4]O[4]CC)2(CCCH){1|C<4>}	C(CO[4]CH)(OC)(O)	108.2215	0.045	2	108.2215	0.002	2	108.2215	0.002	2	108.4048	0.061	4	108.4048	0.061	4	108.4048	0.061	4
490	897	930	0:SP3_SP2_SP3	C	O[4]	C	3:4:3:1:	4:4:4:	4:2:1:	O[4]-3:C-4:C-3:H-1:	In[4]-4:In[4]-4:C-4:	C-4:O-2:O-1:	C(O[4]In[4]2)(CH3)(COO)(H)	O[4](In[4]O[4]CC)2(CCCH)	C(CO[4]CH)(OC)(O)	C(O[4]In[4]2)(CH3)(COO)(H)	O[4](In[4]O[4]CC)2(CCCH){1|C<4>}	C(CO[4]CH)(OC)(O)	108.5880	0.219	2	108.5880	0.048	2	108.5880	0.048	2	108.4048	0.061	4	108.4048	0.061	4	108.4048	0.061	4
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:3:1:1:	4:4:4:	4:	C[6a]-3:O[4]-3:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:	C(C[6a]C[6a]2)(O[4]Ga[4]2)(H)2	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH)	H(CC[6a]O[4]H)	C(C[6a]C[6a]2)(O[4]Ga[4]2)(H)2	O[4](Ga[4]C[6a]2O[4])2(CC[6a]HH){1|C<4>,8|C<3>}	H(CC[6a]O[4]H)	109.5310	0.027	2	109.5310	0.001	2	109.5310	0.001	2	109.5310	0.001	2	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:3:4:1:	4:4:4:	4:	C[6a]-3:O[4]-3:C-4:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	O[4](Ga[4]O[4]CC)2(CC[6a]CH)	H(CC[6a]O[4]C)	C(C[6a]C[6a]N[6a])(O[4]Ga[4]2)(CH3)(H)	O[4](Ga[4]O[4]CC)2(CC[6a]CH){1|C<4>}	H(CC[6a]O[4]C)	108.9280	0.000	1	108.9280	0.000	1	108.9280	0.000	1	108.9280	0.000	1	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	2:2:4:	4:	O[4]-3:C-4:H-1:H-1:	H[4]-2:H[4]-2:C-4:	C-4:	C(O[4]H[4]2)(CH3)(H)2	O[4](H[4]O[4])2(CCHH)	H(CO[4]CH)	C(O[4]H[4]2)(CH3)(H)2	O[4](H[4]O[4])2(CCHH)	H(CO[4]CH)	104.9800	6.467	2	104.9800	41.825	2	104.9800	41.825	2	104.9800	41.825	2	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	4:4:4:	4:	O[4]-3:C-4:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:	C(O[4]Ga[4]2)(CCHH)(H)2	O[4](Ga[4]O[4]CC)2(CCHH)	H(CO[4]CH)	C(O[4]Ga[4]2)(CCHH)(H)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	H(CO[4]CH)	109.6110	0.013	2	109.6110	0.000	2	109.4030	0.058	4	109.0173	0.437	10	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	4:4:4:	4:	O[4]-3:C-4:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:	C(O[4]Ga[4]2)(CHHN)(H)2	O[4](Ga[4]O[4]CC)2(CCHH)	H(CO[4]CH)	C(O[4]Ga[4]2)(CHHN)(H)2	O[4](Ga[4]O[4]CC)2(CCHH){1|C<4>}	H(CO[4]CH)	109.1950	0.031	2	109.1950	0.001	2	109.4030	0.058	4	109.0173	0.437	10	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	4:4:4:	4:	O[4]-3:C-4:H-1:H-1:	In[4]-4:In[4]-4:C-4:	C-4:	C(O[4]In[4]2)(CHHN)(H)2	O[4](In[4]O[4]CC)2(CCHH)	H(CO[4]CH)	C(O[4]In[4]2)(CHHN)(H)2	O[4](In[4]O[4]CC)2(CCHH){1|C<4>}	H(CO[4]CH)	109.7185	0.021	2	109.7185	0.000	2	109.7185	0.000	2	109.0173	0.437	10	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	4:4:4:	4:	O[4]-3:Si-4:H-1:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:	C(O[4]Ga[4]2)(SiC3)(H)2	O[4](Ga[4]O[4]CC)2(CSiHH)	H(CO[4]SiH)	C(O[4]Ga[4]2)(SiC3)(H)2	O[4](Ga[4]O[4]CC)2(CSiHH){1|C<4>}	H(CO[4]SiH)	108.2810	0.052	4	108.2810	0.003	4	108.2810	0.003	4	109.0173	0.437	10	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	6:4:4:	4:	O[4]-3:C-4:H-1:H-1:	Ga[3x4]-6:Ga[4]-4:C-4:	C-4:	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH)	H(CO[4]CH)	C(O[4]Ga[3x4]Ga[4])(CHHN)(H)2	O[4](Ga[3x4]O[4]5)(Ga[4]O[4]OO)(CCHH){2|Ga<4>,5|C<4>}	H(CO[4]CH)	110.0228	1.898	6	110.0228	3.602	6	110.0228	3.602	6	110.0228	3.602	6	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:1:1:	6:6:4:	4:	O[4]-3:C-4:H-1:H-1:	In[4]-6:In[4]-6:C-4:	C-4:	C(O[4]In[4]2)(CCHH)(H)2	O[4](In[4]O[4]Cl3O)2(CCHH)	H(CO[4]CH)	C(O[4]In[4]2)(CCHH)(H)2	O[4](In[4]O[4]Cl3O)2(CCHH){1|C<4>}	H(CO[4]CH)	109.2010	0.049	2	109.2010	0.002	2	109.2010	0.002	2	109.2010	0.002	2	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:3:1:	4:4:4:	4:	O[4]-3:C-4:C-3:H-1:	Ga[4]-4:Ga[4]-4:C-4:	C-4:	C(O[4]Ga[4]2)(CH3)(COO)(H)	O[4](Ga[4]O[4]CC)2(CCCH)	H(CO[4]CC)	C(O[4]Ga[4]2)(CH3)(COO)(H)	O[4](Ga[4]O[4]CC)2(CCCH){1|C<4>}	H(CO[4]CC)	108.3420	0.105	2	108.3420	0.011	2	108.3420	0.011	2	108.0725	0.360	4	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:3:1:	4:4:4:	4:	O[4]-3:C-4:C-3:H-1:	In[4]-4:In[4]-4:C-4:	C-4:	C(O[4]In[4]2)(CH3)(COO)(H)	O[4](In[4]O[4]CC)2(CCCH)	H(CO[4]CC)	C(O[4]In[4]2)(CH3)(COO)(H)	O[4](In[4]O[4]CC)2(CCCH){1|C<4>}	H(CO[4]CC)	107.8030	0.882	2	107.8030	0.779	2	107.8030	0.779	2	108.0725	0.360	4	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:4:1:	4:4:4:	4:	O[4]-3:C-4:C-4:H-1:	In[4]-4:In[4]-4:C-4:	C-4:	C(O[4]In[4]2)(CH3)2(H)	O[4](In[4]O[4]CC)2(CCCH)	H(CO[4]CC)	C(O[4]In[4]2)(CH3)2(H)	O[4](In[4]O[4]CC)2(CCCH){1|C<4>}	H(CO[4]CC)	108.1170	0.584	2	108.1170	0.341	2	108.1170	0.341	2	108.1170	0.341	2	108.7621	3.397	33	108.7621	3.397	33
490	897	951	0:SP3_SP-NON_SP3	C	O[4]	H	3:4:4:1:	6:6:4:	4:	O[4]-3:C-4:C-4:H-1:	In[4,3x5]-6:In[4,3x5]-6:C-4:	C-4:	C(O[4]In[4,3x5]2)(CH3)2(H)	O[4](In[4,3x5]S[5,5]2O[4]O[5]2)2(CCCH)	H(CO[4]CC)	C(O[4]In[4,3x5]2)(CH3)2(H)	O[4](In[4,3x5]S[5,5]2O[4]O[5]2)2(CCCH){5|C<4>,8|C<3>}	H(CO[4]CC)	108.4905	0.177	4	108.4905	0.031	4	108.4905	0.031	4	108.4905	0.031	4	108.7621	3.397	33	108.7621	3.397	33
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	1:1:1:1:	4:	4:	C-1:C-1:C-1:N-1:	C-4:	C-4:	C(C)3(N)	C(CCCN)	C(CCCN)	C(C)3(N)	C(CCCN)	C(CCCN)	111.9623	0.912	3	111.9623	0.832	3	111.9623	0.832	3	111.9623	0.832	3	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	2:1:1:1:	4:	4:	C-2:C-1:C-1:C-1:	C-4:	C-4:	C(CN)(C)3	C(CC3)	C(CC3)	C(CN)(C)3	C(CC3)	C(CC3)	107.0579	12.149	3	107.0579	147.592	3	107.0579	147.592	3	107.0579	147.592	3	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	3:1:1:1:	4:	4:	C-3:C-1:C-1:C-1:	C-4:	C-4:	C(CCO)(C)3	C(CC3)	C(CC3)	C(CCO)(C)3	C(CC3)	C(CC3)	109.2617	1.410	6	109.2617	1.988	6	109.2617	1.988	6	108.7797	25.827	48	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	3:1:1:1:	4:	4:	C[6]-3:C-1:C-1:C-1:	C-4:	C-4:	C(C[6]C[6]2)(C)3	C(CC[6]CC)	C(CC[6]CC)	C(C[6]C[6]2)(C)3	C(CC[6]CC)	C(CC[6]CC)	108.3770	1.568	33	108.3770	2.458	33	108.5433	2.328	38	108.7797	25.827	48	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	3:1:1:1:	4:	4:	C[6]-3:C-1:C-1:C-1:	C-4:	C-4:	C(C[6]C[6]O[6])(C)3	C(CC[6]CC)	C(CC[6]CC)	C(C[6]C[6]O[6])(C)3	C(CC[6]CC)	C(CC[6]CC)	109.6408	0.366	5	109.6408	0.134	5	108.5433	2.328	38	108.7797	25.827	48	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	3:1:1:1:	4:	4:	C[6a]-3:C-1:C-1:C-1:	C-4:	C-4:	C(C[6a]C[6a]2)(C)3	C(CC[6a]CC)	C(CC[6a]CC)	C(C[6a]C[6a]2)(C)3	C(CC[6a]CC)	C(CC[6a]CC)	110.1074	23.501	3	110.1074	552.289	3	110.1074	552.289	3	108.7797	25.827	48	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	3:1:1:1:	4:	4:	C[6a]-3:C-1:C-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(C)2(H)	C(CC[6a]CH)	C(CC[6a]CH)	C(C[6a]C[6a]2)(C)2(H)	C(CC[6a]CH)	C(CC[6a]CH)	110.8860	0.000	1	110.8860	0.000	1	110.8860	0.000	1	108.7797	25.827	48	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	4:1:1:1:	4:	4:	P-4:C-1:C-1:C-1:	C-4:	C-4:	C(PC[3x6]PdC)(C)3	C(CCCP)	C(CCCP)	C(PC[3x6]PdC)(C)3	C(CCCP)	C(CCCP)	107.7620	1.917	6	107.7620	3.675	6	108.3918	2.302	18	108.3918	2.302	18	108.7436	22.419	72	108.7436	22.419	72
490	899	899	0:SP3_SP-NON_SP-NON	C	C	C	4:1:1:1:	4:	4:	P-4:C-1:C-1:C-1:	C-4:	C-4:	C(PPdCC)(C)3	C(CCCP)	C(CCCP)	C(PPdCC)(C)3	C(CCCP)	C(CCCP)	108.7067	1.250	12	108.7067	1.563	12	108.3918	2.302	18	108.3918	2.302	18	108.7436	22.419	72	108.7436	22.419	72
490	899	901	0:SP3_SP-NON_SP1	C	C	N	1:1:1:1:	4:	4:	C-1:C-1:C-1:N-1:	C-4:	C-4:	C(C)3(N)	C(CCCN)	N(CC3)	C(C)3(N)	C(CCCN)	N(CC3)	106.8413	0.968	3	106.8413	0.937	3	106.8413	0.937	3	106.8413	0.937	3	106.8413	0.937	3	106.8413	0.937	3
490	899	930	0:SP3_SP-NON_SP2	C	C	C	3:1:1:1:	4:	4:2:2:	C-3:C-1:C-1:C-1:	C-4:	C-4:O-2:C-2:	C(CCO)(C)3	C(CC3)	C(CC3)(ONi)(CC)	C(CCO)(C)3	C(CC3)	C(CC3)(ONi)(CC)	109.6520	2.326	6	109.6520	5.412	6	109.6520	5.412	6	109.6520	5.412	6	109.5969	3.172	11	109.5969	3.172	11
490	899	930	0:SP3_SP-NON_SP2	C	C	C	3:3:3:1:	4:	4:1:1:	C[6a]-3:C-3:C-3:C-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CHH)2(C)	C(CC[6a]CC)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CHH)2(C)	C(CC[6a]CC)	C(CC[6a]CC)(H)2	109.0905	0.979	2	109.0905	0.959	2	109.0905	0.959	2	109.0905	0.959	2	109.5969	3.172	11	109.5969	3.172	11
490	899	930	0:SP3_SP-NON_SP2	C	C	C	3:3:3:1:	4:	4:4:1:	C[5a]-3:C[5a]-3:C-3:C-1:	C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])2(CCO)(C)	C(CC[5a]2C)	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CCO)(C)	C(CC[5a]2C)	C(CC[5a]2C)(CH3)(O)	110.6720	0.000	1	110.6720	0.000	1	110.6720	0.000	1	110.6720	0.000	1	109.5969	3.172	11	109.5969	3.172	11
490	899	930	0:SP3_SP-NON_SP2	C	C	C	4:3:3:1:	4:	4:1:1:	Si-4:C-3:C-3:C-1:	C-4:	C-4:H-1:H-1:	C(SiCCN)(CHH)2(C)	C(CSiCC)	C(CSiCC)(H)2	C(SiCCN)(CHH)2(C)	C(CSiCC)	C(CSiCC)(H)2	109.4005	1.391	2	109.4005	1.935	2	109.4005	1.935	2	109.4005	1.935	2	109.5969	3.172	11	109.5969	3.172	11
490	899	941	0:SP3_SP-NON_SP2	C	C	N	2:4:4:1:	4:	7:4:	N-2:C-4:C-4:C-1:	C-4:	Nb[3x3]-7:C-4:	C(NNb[3x3])(CH3)2(C)	C(CCCN)	N(Nb[3x3]Nb[3x3]Cl[3]3N[6]Cl)(CC3)	C(NNb[3x3])(CH3)2(C)	C(CCCN)	N(Nb[3x3]Nb[3x3]Cl[3]3N[6]Cl)(CC3)	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1	108.4970	0.000	1
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	1:1:1:1:	4:	4:	C-1:H-1:H-1:H-1:	C-4:	C-4:	C(C)(H)3	C(CH3)	H(CCHH)	C(C)(H)3	C(CH3)	H(CCHH)	109.4841	0.764	24	109.4841	0.584	24	109.4841	0.584	24	109.4841	0.584	24	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	2:1:1:1:	4:	4:	O-2:C-1:H-1:H-1:	C-4:	C-4:	C(OC)(C)(H)2	C(CHHO)	H(CCHO)	C(OC)(C)(H)2	C(CHHO)	H(CCHO)	110.6700	1.762	4	110.6700	3.106	4	109.9160	3.228	6	109.9160	3.228	6	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	2:1:1:1:	4:	4:	O-2:C-1:H-1:H-1:	C-4:	C-4:	C(OH)(C)(H)2	C(CHHO)	H(CCHO)	C(OH)(C)(H)2	C(CHHO)	H(CCHO)	108.4080	0.004	2	108.4080	0.000	2	109.9160	3.228	6	109.9160	3.228	6	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	3:1:1:1:	4:	4:	C[6a]-3:C-1:C-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(C)2(H)	C(CC[6a]CH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(C)2(H)	C(CC[6a]CH)	H(CC[6a]CC)	107.4580	0.018	2	107.4580	0.000	2	107.4580	0.000	2	108.7995	18.558	8	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	3:1:1:1:	4:	4:	N-3:C-1:H-1:H-1:	C-4:	C-4:	C(NCC)(C)(H)2	C(CHHN)	H(CCHN)	C(NCC)(C)(H)2	C(CHHN)	H(CCHN)	109.1283	0.277	4	109.1283	0.076	4	109.1283	0.076	4	108.7995	18.558	8	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	3:1:1:1:	4:	4:	O-3:C-1:H-1:H-1:	C-4:	C-4:	C(ONiH)(C)(H)2	C(CHHO)	H(CCHO)	C(ONiH)(C)(H)2	C(CHHO)	H(CCHO)	109.4835	11.167	2	109.4835	124.709	2	109.4835	124.709	2	108.7995	18.558	8	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	3:4:1:1:	4:	4:	C[6a]-3:C-4:C-1:H-1:	C-4:	C-4:	C(C[6a]C[6a]2)(CH3)(C)(H)	C(CC[6a]CH)	H(CC[6a]CC)	C(C[6a]C[6a]2)(CH3)(C)(H)	C(CC[6a]CH)	H(CC[6a]CC)	105.0320	2.353	2	105.0320	5.538	2	105.0320	5.538	2	105.9413	5.250	3	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	3:4:1:1:	4:	4:	O-3:C-4:C-1:H-1:	C-4:	C-4:	C(OAl2)(CH3)(C)(H)	C(CCHO)	H(CCCO)	C(OAl2)(CH3)(C)(H)	C(CCHO)	H(CCCO)	107.7600	0.000	1	107.7600	0.000	1	107.7600	0.000	1	105.9413	5.250	3	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	4:1:1:1:	4:	4:	C-4:C-1:H-1:H-1:	C-4:	C-4:	C(CCHH)(C)(H)2	C(CCHH)	H(CCCH)	C(CCHH)(C)(H)2	C(CCHH)	H(CCCH)	108.8622	0.737	10	108.8622	0.544	10	108.8622	0.544	10	108.6741	0.698	12	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	4:1:1:1:	4:	4:	Si-4:C-1:H-1:H-1:	C-4:	C-4:	C(SiC[5a]CC)(C)(H)2	C(CSiHH)	H(CSiCH)	C(SiC[5a]CC)(C)(H)2	C(CSiHH)	H(CSiCH)	107.7335	0.815	2	107.7335	0.665	2	107.7335	0.665	2	108.6741	0.698	12	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	4:4:1:1:	4:	4:	C[6]-4:C-4:C-1:H-1:	C-4:	C-4:	C(C[6]C[6]2Ru)(CH3)(C)(H)	C(CC[6]CH)	H(CC[6]CC)	C(C[6]C[6]2Ru)(CH3)(C)(H)	C(CC[6]CH)	H(CC[6]CC)	109.5530	0.000	1	109.5530	0.000	1	109.5530	0.000	1	106.2280	22.111	2	108.9433	4.727	55	108.9433	4.727	55
490	899	951	0:SP3_SP-NON_SP-NON	C	C	H	4:4:1:1:	4:	4:	P-4:C-4:C-1:H-1:	C-4:	C-4:	C(PCCW)(CH3)(C)(H)	C(CCHP)	H(CCCP)	C(PCCW)(CH3)(C)(H)	C(CCHP)	H(CCCP)	102.9030	0.000	1	102.9030	0.000	1	102.9030	0.000	1	106.2280	22.111	2	108.9433	4.727	55	108.9433	4.727	55
490	899	956	0:SP3_SP-NON_SP2	C	C	N	3:1:1:1:	4:	4:4:3:	N-3:C-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(C)(H)2	C(CHHN)	N(CCHH)2(CSS)	C(NCC)(C)(H)2	C(CHHN)	N(CCHH)2(CSS)	112.3590	1.334	2	112.3590	1.778	2	112.3590	1.778	2	112.3590	1.778	2	112.3590	1.778	2	112.3590	1.778	2
490	899	983	0:SP3_SP-NON_SP1	C	C	C	2:1:1:1:	4:	4:2:	C-2:C-1:C-1:C-1:	C-4:	C-4:N-2:	C(CN)(C)3	C(CC3)	C(CC3)(NRe)	C(CN)(C)3	C(CC3)	C(CC3)(NRe)	111.1147	3.991	3	111.1147	15.925	3	111.1147	15.925	3	111.1147	15.925	3	111.1147	15.925	3	111.1147	15.925	3
490	900	951	0:SP3_SP-NON_SP-NON	C	Cl	H	2:1:1:1:	4:2:	4:	Cl-2:Cl-1:Cl-1:H-1:	C-4:H-2:	C-4:	C(ClH)(Cl)2(H)	Cl(CCl2H)(HC)	H(CCl3)	C(ClH)(Cl)2(H)	Cl(CCl2H)(HC)	H(CCl3)	114.9710	0.000	1	114.9710	0.000	1	114.9710	0.000	1	112.3540	5.260	3	110.1523	22.898	4	110.1523	22.898	4
490	900	951	0:SP3_SP-NON_SP-NON	C	Cl	H	2:1:1:1:	4:2:	4:	Cl-2:Cl-1:H-1:H-1:	C-4:Cl-2:	C-4:	C(ClCl)(Cl)(H)2	Cl(CClHH)(ClC)	H(CCl2H)	C(ClCl)(Cl)(H)2	Cl(CClHH)(ClC)	H(CCl2H)	111.0455	0.497	2	111.0455	0.247	2	111.0455	0.247	2	112.3540	5.260	3	110.1523	22.898	4	110.1523	22.898	4
490	900	951	0:SP3_SP-NON_SP-NON	C	Cl	H	2:1:1:1:	4:4:	4:	Cl-2:Cl-1:Cl-1:H-1:	C-4:C-4:	C-4:	C(ClC)(Cl)2(H)	Cl(CCl2H)2	H(CCl3)	C(ClC)(Cl)2(H)	Cl(CCl2H)2	H(CCl3)	103.5470	0.000	1	103.5470	0.000	1	103.5470	0.000	1	103.5470	0.000	1	110.1523	22.898	4	110.1523	22.898	4
490	901	930	0:SP3_SP1_SP2	C	N	C	4:3:1:1:	4:	4:1:1:	C-4:C-3:H-1:N-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HH)(COO)(H)(N)	N(CCCH)	C(CCHN)(O)2	C(CC[6a]HH)(COO)(H)(N)	N(CCCH)	C(CCHN)(O)2	106.5700	0.270	2	106.5700	0.073	2	106.5700	0.073	2	106.5700	0.073	2	106.5700	0.073	2	106.5700	0.073	2
490	901	951	0:SP3_SP-NON_SP1	C	N	H	1:1:1:1:	4:	4:	H-1:H-1:H-1:N-1:	C-4:	C-4:	C(H)3(N)	N(CH3)	H(CHHN)	C(H)3(N)	N(CH3)	H(CHHN)	109.4737	0.100	11	109.4737	0.010	11	109.4737	0.010	11	109.4737	0.010	11	108.5982	5.710	46	108.5982	5.710	46
490	901	951	0:SP3_SP-NON_SP1	C	N	H	4:1:1:1:	4:	4:	C-4:H-1:H-1:N-1:	C-4:	C-4:	C(CH3)(H)2(N)	N(CCHH)	H(CCHN)	C(CH3)(H)2(N)	N(CCHH)	H(CCHN)	100.1950	7.398	2	100.1950	54.727	2	108.3887	8.823	25	108.3887	8.823	25	108.5982	5.710	46	108.5982	5.710	46
490	901	951	0:SP3_SP-NON_SP1	C	N	H	4:1:1:1:	4:	4:	C-4:H-1:H-1:N-1:	C-4:	C-4:	C(CHHN)(H)2(N)	N(CCHH)	H(CCHN)	C(CHHN)(H)2(N)	N(CCHH)	H(CCHN)	109.1012	0.710	23	109.1012	0.504	23	108.3887	8.823	25	108.3887	8.823	25	108.5982	5.710	46	108.5982	5.710	46
490	901	951	0:SP3_SP-NON_SP1	C	N	H	4:3:1:1:	4:	4:	C-4:C-3:H-1:N-1:	C-4:	C-4:	C(CC[6a]HH)(COO)(H)(N)	N(CCCH)	H(CCCN)	C(CC[6a]HH)(COO)(H)(N)	N(CCCH)	H(CCCN)	108.1765	0.268	2	108.1765	0.072	2	108.1765	0.072	2	108.1765	0.072	2	108.5982	5.710	46	108.5982	5.710	46
490	901	951	0:SP3_SP-NON_SP1	C	N	H	4:4:1:1:	4:	4:	C-4:C-4:H-1:N-1:	C-4:	C-4:	C(CCHH)(CH3)(H)(N)	N(CCCH)	H(CCCN)	C(CCHH)(CH3)(H)(N)	N(CCCH)	H(CCCN)	103.1530	0.000	1	103.1530	0.000	1	108.1543	4.793	8	108.1543	4.793	8	108.5982	5.710	46	108.5982	5.710	46
490	901	951	0:SP3_SP-NON_SP1	C	N	H	4:4:1:1:	4:	4:	C-4:C-4:H-1:N-1:	C-4:	C-4:	C(CHHO)(CH3)(H)(N)	N(CCCH)	H(CCCN)	C(CHHO)(CH3)(H)(N)	N(CCCH)	H(CCCN)	108.8687	0.910	7	108.8687	0.828	7	108.1543	4.793	8	108.1543	4.793	8	108.5982	5.710	46	108.5982	5.710	46
490	902	924	0:SP3_SP-NON_SP2	C	C[3]	Br	3:1:1:1:	4:3:4:	4:	C[3]-3:Br-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3]2)(Br)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	Br(CC[3]HH)	C(C[3]C[3]2)(Br)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	Br(CC[3]HH)	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	3:2:4:	4:	C[3]-3:H-1:H-1:H-1:	C[3]-3:O[3]-2:C-4:	C-4:	C(C[3]C[3]O[3])(H)3	C[3](C[3]O[3]N)(O[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]O[3])(H)3	C[3](C[3]O[3]N)(O[3]C[3])(CH3)	H(CC[3]HH)	109.4830	0.077	3	109.4830	0.006	3	109.4830	0.006	3	109.4830	0.006	3	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	4:2:4:	4:	C[3]-3:H-1:H-1:H-1:	C[3]-4:N[3]-2:C-4:	C-4:	C(C[3]C[3]N[3])(H)3	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]N[3])(H)3	C[3](C[3]C[6a]N[3]C)(N[3]C[3])(CH3){2|C<3>}	H(CC[3]HH)	109.4598	0.017	5	109.4598	0.000	5	109.4598	0.000	5	109.4598	0.000	5	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	4:3:4:	4:	C[3]-3:Br-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3]2)(Br)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	H(CC[3]BrH)	C(C[3]C[3]2)(Br)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CBrHH)	H(CC[3]BrH)	109.4985	0.005	2	109.4985	0.000	2	109.4985	0.000	2	110.0399	3.077	11	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	4:3:4:	4:	C[3]-3:H-1:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3]2)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3)	H(CC[3]HH)	C(C[3]C[3]2)(H)3	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CH3){4|C<3>}	H(CC[3]HH)	110.1602	1.938	9	110.1602	3.757	9	110.1602	3.757	9	110.0399	3.077	11	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	6:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,6]-6:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,6]C[3])(H)3	C[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C[6a])(CH3)	H(CC[3]HH)	C(C[3]Nb[3,6]C[3])(H)3	C[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C[6a])(CH3){6|C<3>}	H(CC[3]HH)	109.4515	0.013	2	109.4515	0.000	2	109.4515	0.000	2	109.4515	0.000	2	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3x6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]2O[6,6]C[3]Cl2)(C[3]Nb[3,3x6]C[6a])(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]2O[6,6]C[3]Cl2)(C[3]Nb[3,3x6]C[6a])(CH3){2|N<3>,5|C<3>}	H(CC[3]HH)	109.4855	0.025	2	109.4855	0.001	2	109.4732	0.002	29	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3x6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]Nb[3,3x6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]Nb[3,3x6]C)(CH3){1|H<1>,2|C<4>,3|C<3>,3|N<3>}	H(CC[3]HH)	109.4687	0.048	9	109.4687	0.002	9	109.4732	0.002	29	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3x6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[3]Cl2)(C[3]Nb[3,3x6]C[6a])(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[3]Cl2)(C[3]Nb[3,3x6]C[6a])(CH3){3|N<3>,5|C<3>}	H(CC[3]HH)	109.4643	0.020	3	109.4643	0.000	3	109.4732	0.002	29	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3x6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]Nb[3,3x6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]Nb[3,3x6]C)(CH3){1|H<1>,1|O<2>,2|C<4>,3|N<3>,4|C<3>}	H(CC[3]HH)	109.4832	0.042	6	109.4832	0.002	6	109.4732	0.002	29	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3x6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[6a]2C[3])(C[3]Nb[3,3x6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[6a]2C[3])(C[3]Nb[3,3x6]C)(CH3){3|N<3>,7|C<3>}	H(CC[3]HH)	109.4455	0.029	4	109.4455	0.001	4	109.4732	0.002	29	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3x6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]Nb[3,3x6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3x6]C[3])(H)3	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]Nb[3,3x6]C)(CH3){1|H<1>,2|C<4>,3|N<3>,5|C<3>}	H(CC[3]HH)	109.4918	0.056	5	109.4918	0.003	5	109.4732	0.002	29	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,5,6,6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,5,6,6]C[3])(H)3	C[3](Nb[3,5,6,6]N[5,6,6]C[3]N[5]O[6]2Cl)(C[3]Nb[3,5,6,6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,5,6,6]C[3])(H)3	C[3](Nb[3,5,6,6]N[5,6,6]C[3]N[5]O[6]2Cl)(C[3]Nb[3,5,6,6]C)(CH3){2|C<3>,6|C<4>}	H(CC[3]HH)	109.4644	0.045	12	109.4644	0.002	12	109.4644	0.002	12	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	7:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,5,6]-7:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,5,6]C[3])(H)3	C[3](Nb[3,5,6]N[5,6]C[3]N[5]O[6]Cl2)(C[3]Nb[3,5,6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,5,6]C[3])(H)3	C[3](Nb[3,5,6]N[5,6]C[3]N[5]O[6]Cl2)(C[3]Nb[3,5,6]C)(CH3){1|C<3>,6|C<4>}	H(CC[3]HH)	109.4430	0.033	6	109.4430	0.001	6	109.4430	0.001	6	109.4671	0.002	47	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	8:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3,3x6]-8:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3,3x6]C[3])(H)3	C[3](Nb[3,3,3x6]N[5,6,6]3C[3,3]2C[3]N[6])(C[3]Nb[3,3,3x6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3,3x6]C[3])(H)3	C[3](Nb[3,3,3x6]N[5,6,6]3C[3,3]2C[3]N[6])(C[3]Nb[3,3,3x6]C)(CH3){1|C<4>,2|H<1>,3|N<3>,5|C<3>}	H(CC[3]HH)	109.4442	0.053	5	109.4442	0.003	5	109.4712	0.005	11	109.4712	0.005	11	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:1:1:1:	8:3:4:	4:	C[3]-3:H-1:H-1:H-1:	Nb[3,3,3x6]-8:C[3]-3:C-4:	C-4:	C(C[3]Nb[3,3,3x6]C[3])(H)3	C[3](Nb[3,3,3x6]N[5,6,6]3C[3,6a]2C[3]C)(C[3]Nb[3,3,3x6]C)(CH3)	H(CC[3]HH)	C(C[3]Nb[3,3,3x6]C[3])(H)3	C[3](Nb[3,3,3x6]N[5,6,6]3C[3,6a]2C[3]C)(C[3]Nb[3,3,3x6]C)(CH3){3|N<3>,5|C<3>}	H(CC[3]HH)	109.4937	0.082	6	109.4937	0.007	6	109.4712	0.005	11	109.4712	0.005	11	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:2:1:1:	4:3:4:	4:	C[3]-3:O-2:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3]2)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO)	H(CC[3]HO)	C(C[3]C[3]2)(OC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]H)(CHHO){2|C<3>}	H(CC[3]HO)	109.3955	0.033	2	109.3955	0.001	2	109.3955	0.001	2	109.3955	0.001	2	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:3:1:1:	4:3:4:	4:	C[3]-3:N-3:H-1:H-1:	Si[3]-4:C[3]-3:C-4:	C-4:	C(C[3]Si[3]C[3])(NCS)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CHHN)	H(CC[3]HN)	C(C[3]Si[3]C[3])(NCS)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CHHN){2|C<3>}	H(CC[3]HN)	109.0830	0.272	3	109.0830	0.074	3	109.0830	0.074	3	109.0830	0.074	3	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:3:1:1:	6:3:4:	4:	C[3]-3:C[6a]-3:H-1:H-1:	Nb[3,6]-6:N[3]-3:C-4:	C-4:	C(C[3]Nb[3,6]N[3])(C[6a]C[6a]2)(H)2	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH)	H(CC[6a]C[3]H)	C(C[3]Nb[3,6]N[3])(C[6a]C[6a]2)(H)2	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH){4|C<3>}	H(CC[6a]C[3]H)	109.1977	0.148	3	109.1977	0.022	3	109.1977	0.022	3	109.1977	0.022	3	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:4:1:1:	3:4:4:	4:	C[3]-3:C-4:H-1:H-1:	C[3,3]-3:C[3x3]-4:C-4:	C-4:	C(C[3]C[3,3]C[3x3])(CC[6]PdC)(H)2	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[3,3]C[3x3])(CC[6]PdC)(H)2	C[3](C[3,3]C[3,3]C[3x3])(C[3x3]C[3,3]2C[3])(CCHH){1|C<4>,2|C<1>}	H(CC[3]CH)	108.6810	0.105	2	108.6810	0.011	2	108.6810	0.011	2	108.6810	0.011	2	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:4:1:1:	4:3:4:	4:	C[3]-3:C-4:H-1:H-1:	C[3,5]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3,5]C[3])(CH3)(H)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH)	H(CC[3]CH)	C(C[3]C[3,5]C[3])(CH3)(H)2	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C[6a])(CCHH){2|C<4>,4|C<3>}	H(CC[3]CH)	109.0365	0.165	4	109.0365	0.027	4	109.0365	0.027	4	108.8656	0.318	14	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:4:1:1:	4:3:4:	4:	C[3]-3:C-4:H-1:H-1:	C[3,6]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3,6]C[3])(CH3)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH)	H(CC[3]CH)	C(C[3]C[3,6]C[3])(CH3)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a])(CCHH){3|C<4>,4|C<3>}	H(CC[3]CH)	108.5565	0.028	2	108.5565	0.001	2	108.5565	0.001	2	108.8656	0.318	14	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:4:1:1:	4:3:4:	4:	C[3]-3:C-4:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3]2)(CCHH)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	H(CC[3]CH)	C(C[3]C[3]2)(CCHH)(H)2	C[3](C[3]C[3]HS)(C[3]C[3]H)(CCHH)	H(CC[3]CH)	108.1060	1.491	2	108.1060	2.222	2	108.5662	1.023	4	108.8656	0.318	14	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:4:1:1:	4:3:4:	4:	C[3]-3:C-4:H-1:H-1:	C[3]-4:C[3]-3:C-4:	C-4:	C(C[3]C[3]2)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH)	H(CC[3]CH)	C(C[3]C[3]2)(CH3)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(CCHH){4|C<3>}	H(CC[3]CH)	109.0265	0.033	2	109.0265	0.001	2	108.5662	1.023	4	108.8656	0.318	14	109.4111	0.446	103	109.4111	0.446	103
490	902	951	0:SP3_SP-NON_SP2	C	C[3]	H	3:4:1:1:	4:3:4:	4:	C[3]-3:C-4:H-1:H-1:	Si[3]-4:C[3]-3:C-4:	C-4:	C(C[3]Si[3]C[3])(CH3)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CCHH)	H(CC[3]CH)	C(C[3]Si[3]C[3])(CH3)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CCHH){2|C<3>}	H(CC[3]CH)	109.1485	0.021	4	109.1485	0.000	4	109.1485	0.000	4	108.8656	0.318	14	109.4111	0.446	103	109.4111	0.446	103
490	902	956	0:SP3_SP2_SP2	C	C[3]	N	3:3:1:1:	4:3:4:	4:4:4:	C[3]-3:N-3:H-1:H-1:	Si[3]-4:C[3]-3:C-4:	S-4:C-4:C-4:	C(C[3]Si[3]C[3])(NCS)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CHHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CHHN){2|C<3>}	N(SC[6a]OO)(CC[3]HH)(CCHH)	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1
490	902	956	0:SP3_SP2_SP3	C	C[3]	N	3:3:1:1:	4:3:4:	4:4:4:	C[3]-3:N-3:H-1:H-1:	Si[3]-4:C[3]-3:C-4:	S-4:C-4:C-4:	C(C[3]Si[3]C[3])(NCS)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CHHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	C[3](Si[3]C[6a]C[3]Br)(C[3]Si[3]C)(CHHN){2|C<3>}	N(SC[6a]OO)(CC[3]HH)(CCHH)	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1	111.3770	0.000	1
490	903	951	0:SP3_SP-NON_SP2	C	Se[6]	H	3:1:1:1:	3:4:4:	4:	Se[6]-3:H-1:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:	C-4:	C(Se[6]C[6,6a]C[6])(H)3	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)	H(CSe[6]HH)	C(Se[6]C[6,6a]C[6])(H)3	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	H(CSe[6]HH)	111.0912	0.990	6	111.0912	0.981	6	111.0912	0.981	6	111.0912	0.981	6	111.0912	0.981	6	111.0912	0.981	6
490	907	951	0:SP3_SP-NON_SP3	C	Ge[4]	H	4:1:1:1:	2:2:4:4:	4:	Ge[4]-4:H-1:H-1:H-1:	S[4]-2:S[4]-2:C-4:C-4:	C-4:	C(Ge[4]S[4]2C)(H)3	Ge[4](S[4]C[4])2(CH3)2	H(CGe[4]HH)	C(Ge[4]S[4]2C)(H)3	Ge[4](S[4]C[4])2(CH3)2{1|C<3>}	H(CGe[4]HH)	109.2866	0.458	7	109.2866	0.210	7	109.2866	0.210	7	109.2866	0.210	7	108.9196	1.257	8	108.9196	1.257	8
490	907	951	0:SP3_SP-NON_SP3	C	Ge[4]	H	4:4:4:1:	2:2:4:1:	4:	Ge[4]-4:P-4:P-4:H-1:	S[4]-2:S[4]-2:C-4:Cl-1:	C-4:	C(Ge[4]S[4]2Cl)(PC[6a]2S)2(H)	Ge[4](S[4]Ge[4])2(CHPP)(Cl)	H(CGe[4]PP)	C(Ge[4]S[4]2Cl)(PC[6a]2S)2(H)	Ge[4](S[4]Ge[4])2(CHPP)(Cl){1|Cl<1>,1|C<4>}	H(CGe[4]PP)	106.3510	0.000	1	106.3510	0.000	1	106.3510	0.000	1	106.3510	0.000	1	108.9196	1.257	8	108.9196	1.257	8
490	907	992	0:SP3_SP3_SP3	C	Ge[4]	P	4:4:4:1:	2:2:4:1:	3:3:4:1:	Ge[4]-4:P-4:P-4:H-1:	S[4]-2:S[4]-2:C-4:Cl-1:	C[6a]-3:C[6a]-3:C-4:S-1:	C(Ge[4]S[4]2Cl)(PC[6a]2S)2(H)	Ge[4](S[4]Ge[4])2(CHPP)(Cl)	P(C[6a]C[6a]2)2(CGe[4]HP)(S)	C(Ge[4]S[4]2Cl)(PC[6a]2S)2(H)	Ge[4](S[4]Ge[4])2(CHPP)(Cl){1|Cl<1>,1|C<4>}	P(C[6a]C[6a]2)2(CGe[4]HP)(S)	110.0155	4.669	2	110.0155	21.800	2	110.0155	21.800	2	110.0155	21.800	2	110.0155	21.800	2	110.0155	21.800	2
490	908	930	0:SP3_SP2_SP2	C	Se	C	3:3:1:1:	4:4:4:	4:3:1:	Se-3:C-3:H-1:H-1:	C[5,6]-4:C-4:C-4:	C-4:C-3:H-1:	C(SeC[5,6]C)(CCH)(H)2	Se(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)	C(CSeHH)(CSiH)(H)	C(SeC[5,6]C)(CCH)(H)2	Se(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)	C(CSeHH)(CSiH)(H)	108.1840	0.000	1	108.1840	0.000	1	108.1840	0.000	1	108.1840	0.000	1	107.9243	0.399	4	107.9243	0.399	4
490	908	930	0:SP3_SP2_SP2	C	Se	C	3:3:1:1:	4:4:4:	4:4:1:	Se-3:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:C-4:O-1:	C(SeCC)(CCO)(H)2	Se(CCHH)3	C(CSeHH)(CH3)(O)	C(SeCC)(CCO)(H)2	Se(CCHH)3	C(CSeHH)(CH3)(O)	107.8377	0.744	3	107.8377	0.554	3	107.8377	0.554	3	107.8377	0.554	3	107.9243	0.399	4	107.9243	0.399	4
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	3:3:4:	4:	Se-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C-4:	C(SeC[6a]2)(H)3	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	H(CSeHH)	C(SeC[6a]2)(H)3	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	H(CSeHH)	109.4667	0.027	12	109.4667	0.001	12	109.4667	0.001	12	109.4667	0.001	12	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	3:4:1:	4:	Se-3:H-1:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(SeC[6a]O)(H)3	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	H(CSeHH)	C(SeC[6a]O)(H)3	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	H(CSeHH)	109.4699	0.039	8	109.4699	0.002	8	109.4699	0.002	8	109.4699	0.002	8	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:1:	4:	Se-3:H-1:H-1:H-1:	C-4:C-4:O-1:	C-4:	C(SeCO)(H)3	Se(CH3)2(O)	H(CSeHH)	C(SeCO)(H)3	Se(CH3)2(O)	H(CSeHH)	106.4957	1.637	6	106.4957	2.680	6	106.4957	2.680	6	106.4957	2.680	6	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:2:	4:	Se-3:H-1:H-1:H-1:	C-4:C-4:Se-2:	C-4:	C(SeSeC)(H)3	Se(CH3)2(SeC)	H(CSeHH)	C(SeSeC)(H)3	Se(CH3)2(SeC)	H(CSeHH)	109.4693	0.029	4	109.4693	0.001	4	109.4693	0.001	4	109.4693	0.001	4	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:3:	4:	Se-3:H-1:H-1:H-1:	C-4:C-4:C-3:	C-4:	C(SeCC)(H)3	Se(CH3)2(CCC)	H(CSeHH)	C(SeCC)(H)3	Se(CH3)2(CCC)	H(CSeHH)	109.4906	0.019	5	109.4906	0.000	5	109.4906	0.000	5	109.4906	0.000	5	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:4:	4:	Se-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(SeCC)(H)3	Se(CC[6a]HH)2(CH3)	H(CSeHH)	C(SeCC)(H)3	Se(CC[6a]HH)2(CH3)	H(CSeHH)	109.4825	0.021	2	109.4825	0.000	2	109.4794	0.000	5	109.4670	0.001	13	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:4:	4:	Se-3:H-1:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(SeCC)(H)3	Se(CH3)3	H(CSeHH)	C(SeCC)(H)3	Se(CH3)3	H(CSeHH)	109.4773	0.013	3	109.4773	0.000	3	109.4794	0.000	5	109.4670	0.001	13	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:4:	4:	Se-3:H-1:H-1:H-1:	C[5,6]-4:C-4:C-4:	C-4:	C(SeC[5,6]C)(H)3	Se(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)	H(CSeHH)	C(SeC[5,6]C)(H)3	Se(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)	H(CSeHH)	109.4573	0.037	3	109.4573	0.001	3	109.4573	0.001	3	109.4670	0.001	13	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:4:	4:	Se-3:H-1:H-1:H-1:	Ga-4:C-4:C-4:	C-4:	C(SeGaC)(H)3	Se(GaCl3)(CH3)2	H(CSeHH)	C(SeGaC)(H)3	Se(GaCl3)(CH3)2	H(CSeHH)	109.4755	0.030	2	109.4755	0.001	2	109.4755	0.001	2	109.4670	0.001	13	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	4:4:4:	4:	Se-3:H-1:H-1:H-1:	In-4:C-4:C-4:	C-4:	C(SeInC)(H)3	Se(InBr3)(CH3)2	H(CSeHH)	C(SeInC)(H)3	Se(InBr3)(CH3)2	H(CSeHH)	109.4503	0.044	3	109.4503	0.002	3	109.4503	0.002	3	109.4670	0.001	13	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:1:1:1:	6:4:4:	4:	Se-3:H-1:H-1:H-1:	Nb-6:C-4:C-4:	C-4:	C(SeNbC)(H)3	Se(NbCl5)(CH3)2	H(CSeHH)	C(SeNbC)(H)3	Se(NbCl5)(CH3)2	H(CSeHH)	109.4530	0.013	2	109.4530	0.000	2	109.4530	0.000	2	109.4530	0.000	2	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:3:1:1:	3:4:1:	4:	C[6a]-3:Se-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:	C(C[6a]C[6a]2)(SeC[6a]O)(H)2	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeC[6a]O)(H)2	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	H(CC[6a]SeH)	109.8475	0.036	2	109.8475	0.001	2	109.8475	0.001	2	109.8475	0.001	2	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:3:1:1:	4:4:1:	4:	C[6a]-3:Se-3:H-1:H-1:	C-4:C-4:Br-1:	C-4:	C(C[6a]C[6a]2)(SeBrC)(H)2	Se(CC[6a]HH)2(Br)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeBrC)(H)2	Se(CC[6a]HH)2(Br)	H(CC[6a]SeH)	109.3255	0.009	2	109.3255	0.000	2	109.3255	0.000	2	109.3255	0.000	2	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:3:1:1:	4:4:4:	4:	C[6a]-3:Se-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SeCC)(H)2	Se(CC[6a]HH)2(CH3)	H(CC[6a]SeH)	C(C[6a]C[6a]2)(SeCC)(H)2	Se(CC[6a]HH)2(CH3)	H(CC[6a]SeH)	109.1202	0.868	4	109.1202	0.754	4	109.1202	0.754	4	109.6682	0.560	9	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:3:1:1:	4:4:4:	4:	Se-3:C-3:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(SeCC)(CCO)(H)2	Se(CCHH)3	H(CSeCH)	C(SeCC)(CCO)(H)2	Se(CCHH)3	H(CSeCH)	110.1380	0.162	3	110.1380	0.026	3	110.1380	0.026	3	109.6682	0.560	9	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:3:1:1:	4:4:4:	4:	Se-3:C-3:H-1:H-1:	C[5,6]-4:C-4:C-4:	C-4:	C(SeC[5,6]C)(CCH)(H)2	Se(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)	H(CSeCH)	C(SeC[5,6]C)(CCH)(H)2	Se(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)	H(CSeCH)	110.0595	0.019	2	110.0595	0.000	2	110.0595	0.000	2	109.6682	0.560	9	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:4:1:1:	4:4:4:	4:	Se-3:C-4:H-1:H-1:	C-4:C-4:C-4:	C-4:	C(SeCC)(CH3)(H)2	Se(CCHH)3	H(CSeCH)	C(SeCC)(CH3)(H)2	Se(CCHH)3	H(CSeCH)	111.3695	0.026	2	111.3695	0.001	2	111.3695	0.001	2	110.8367	0.852	3	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	3:4:1:1:	4:4:4:	4:	Se-3:C-4:H-1:H-1:	Ga-4:C-4:C-4:	C-4:	C(SeGaC)(CCHH)(H)2	Se(GaCl3)(CCHH)2	H(CSeCH)	C(SeGaC)(CCHH)(H)2	Se(GaCl3)(CCHH)2	H(CSeCH)	109.7710	0.000	1	109.7710	0.000	1	109.7710	0.000	1	110.8367	0.852	3	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	4:3:1:1:	4:2:1:	4:	C[6]-4:Se-3:H-1:H-1:	C-4:O-2:O-1:	C-4:	C(C[6]C[6]O[6]H)(SeOO)(H)2	Se(CC[6]HH)(OH)(O)	H(CC[6]SeH)	C(C[6]C[6]O[6]H)(SeOO)(H)2	Se(CC[6]HH)(OH)(O)	H(CC[6]SeH)	109.5340	0.031	2	109.5340	0.001	2	109.5340	0.001	2	109.5340	0.001	2	109.3153	1.123	70	109.3153	1.123	70
490	908	951	0:SP3_SP-NON_SP2	C	Se	H	4:3:1:1:	4:4:4:	4:	C-4:Se-3:H-1:H-1:	Ga-4:C-4:C-4:	C-4:	C(CSeHH)(SeGaC)(H)2	Se(GaCl3)(CCHH)2	H(CSeCH)	C(CSeHH)(SeGaC)(H)2	Se(GaCl3)(CCHH)2	H(CSeCH)	109.7445	0.012	2	109.7445	0.000	2	109.7445	0.000	2	109.7445	0.000	2	109.3153	1.123	70	109.3153	1.123	70
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C-3:C-4:	C-3:C-4:	C(SC)2(H)2	S(CC[6a]S)(CHHS)	S(CC[6a]S)(CHHS)	C(SC)2(H)2	S(CC[6a]S)(CHHS)	S(CC[6a]S)(CHHS)	117.0020	0.000	1	117.0020	0.000	1	116.8825	0.029	2	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C-3:C-4:	C-3:C-4:	C(SC)2(H)2	S(CN[6]S)(CHHS)	S(CN[6]S)(CHHS)	C(SC)2(H)2	S(CN[6]S)(CHHS)	S(CN[6]S)(CHHS)	116.7630	0.000	1	116.7630	0.000	1	116.8825	0.029	2	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[5]-3:C-4:	C[5]-3:C-4:	C(SC[5])2(H)2	S(C[5]N[5]2)(CHHS)	S(C[5]N[5]2)(CHHS)	C(SC[5])2(H)2	S(C[5]N[5]2)(CHHS)	S(C[5]N[5]2)(CHHS)	116.0805	2.013	4	116.0805	4.053	4	116.0805	4.053	4	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[5a]-3:C-4:	C[5a]-3:C-4:	C(SC[5a])2(H)2	S(C[5a]N[5a]S[5a])(CHHS)	S(C[5a]N[5a]S[5a])(CHHS)	C(SC[5a])2(H)2	S(C[5a]N[5a]S[5a])(CHHS)	S(C[5a]N[5a]S[5a])(CHHS)	116.4355	1.380	2	116.4355	1.903	2	116.4355	1.903	2	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[5a]-3:C-4:	C[6a]-3:C-4:	C(SC[5a])(SC[6a])(H)2	S(C[5a]N[5a]O[5a])(CHHS)	S(C[6a]C[6a]2)(CHHS)	C(SC[5a])(SC[6a])(H)2	S(C[5a]N[5a]O[5a])(CHHS)	S(C[6a]C[6a]2)(CHHS)	108.1790	0.000	1	108.1790	0.000	1	108.1790	0.000	1	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[6]-3:C-4:	C[6]-3:C-4:	C(SC[6])2(H)2	S(C[6]C[6]2)(CHHS)	S(C[6]C[6]2)(CHHS)	C(SC[6])2(H)2	S(C[6]C[6]2)(CHHS)	S(C[6]C[6]2)(CHHS)	110.3920	0.000	1	110.3920	0.000	1	110.5985	0.085	2	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[6]-3:C-4:	C[6]-3:C-4:	C(SC[6])2(H)2	S(C[6]C[6]N[6])(CHHS)	S(C[6]C[6]N[6])(CHHS)	C(SC[6])2(H)2	S(C[6]C[6]N[6])(CHHS)	S(C[6]C[6]N[6])(CHHS)	110.8050	0.000	1	110.8050	0.000	1	110.5985	0.085	2	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6]-3:C-4:	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]2)(CHHS)	S(C[6]C[6]2)(CHHS)	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]2)(CHHS)	S(C[6]C[6]2)(CHHS)	113.2720	3.643	3	113.2720	13.275	3	113.9490	10.683	4	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6]-3:C-4:	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]N[6a])(CHHS)	S(C[6]C[6]N[6])(CHHS)	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]N[6a])(CHHS)	S(C[6]C[6]N[6])(CHHS)	115.9800	0.000	1	115.9800	0.000	1	113.9490	10.683	4	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(SC[6a])2(H)2	S(C[6a]C[6a]2)(CHHS)	S(C[6a]C[6a]2)(CHHS)	C(SC[6a])2(H)2	S(C[6a]C[6a]2)(CHHS)	S(C[6a]C[6a]2)(CHHS)	113.0034	3.169	7	113.0034	10.040	7	113.3555	9.597	8	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	3:4:	3:4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(SC[6a])2(H)2	S(C[6a]N[6a]2)(CHHS)	S(C[6a]N[6a]2)(CHHS)	C(SC[6a])2(H)2	S(C[6a]N[6a]2)(CHHS)	S(C[6a]N[6a]2)(CHHS)	115.8200	0.000	1	115.8200	0.000	1	113.3555	9.597	8	114.0423	9.978	23	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	4:3:	4:2:	S-2:S-2:H-1:H-1:	C-4:C-3:	C-4:S-2:	C(SC)(SS)(H)2	S(CHHS)(CNS)	S(CHHS)(SC)	C(SC)(SS)(H)2	S(CHHS)(CNS)	S(CHHS)(SC)	107.8990	0.000	1	107.8990	0.000	1	107.8990	0.000	1	107.8990	0.000	1	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	4:3:	4:3:	S-2:S-2:H-1:H-1:	C-4:C-3:	C-4:C-3:	C(SC)2(H)2	S(CHHS)(CCS)	S(CHHS)(CCS)	C(SC)2(H)2	S(CHHS)(CCS)	S(CHHS)(CCS)	113.6380	0.000	1	113.6380	0.000	1	115.2685	5.317	2	115.2685	5.317	2	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	2:2:1:1:	4:3:	4:3:	S-2:S-2:H-1:H-1:	C-4:C-3:	C-4:C-3:	C(SC)2(H)2	S(CHHS)(CNS)	S(CHHS)(CNS)	C(SC)2(H)2	S(CHHS)(CNS)	S(CHHS)(CNS)	116.8990	0.000	1	116.8990	0.000	1	115.2685	5.317	2	115.2685	5.317	2	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	3:2:2:1:	3:4:	3:4:	C[6a]-3:S-2:S-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]2)(SC[6a])2(H)	S(C[6a]C[6a]2)(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])2(H)	S(C[6a]C[6a]2)(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HS)	106.8135	1.310	2	106.8135	1.717	2	106.8135	1.717	2	106.8135	1.717	2	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	3:2:2:1:	4:3:	4:3:	C-3:S-2:S-2:H-1:	C-4:C-3:	C-4:C-3:	C(COO)(SC)2(H)	S(CCHS)(CNS)	S(CCHS)(CNS)	C(COO)(SC)2(H)	S(CCHS)(CNS)	S(CCHS)(CNS)	105.3850	2.588	3	105.3850	6.695	3	105.3850	6.695	3	105.3850	6.695	3	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	3:2:2:2:	3:4:	3:4:	C[6a]-3:S-2:S-2:S-2:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(SC[6a])3	S(C[6a]C[6a]2)(CC[6a]SS)	S(C[6a]C[6a]2)(CC[6a]SS)	C(C[6a]C[6a]N[6a])(SC[6a])3	S(C[6a]C[6a]2)(CC[6a]SS)	S(C[6a]C[6a]2)(CC[6a]SS)	107.6787	6.579	3	107.6787	43.277	3	107.6787	43.277	3	107.6787	43.277	3	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	4:2:2:1:	3:4:	3:4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(CC[6]HH)(SC[6a])2(H)	S(C[6a]C[6a]2)(CCHS)	S(C[6a]C[6a]2)(CCHS)	C(CC[6]HH)(SC[6a])2(H)	S(C[6a]C[6a]2)(CCHS)	S(C[6a]C[6a]2)(CCHS)	105.9410	0.000	1	105.9410	0.000	1	105.9410	0.000	1	105.9410	0.000	1	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP2	C	S	S	4:2:2:3:	3:4:	3:4:	C-4:S-2:S-2:C-3:	C[6a]-3:C-4:	C[6a]-3:C-4:	C(CC[6a]N[5]H)(SC[6a])2(CHO)	S(C[6a]C[6a]2)(CCCS)	S(C[6a]C[6a]2)(CCCS)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	S(C[6a]C[6a]2)(CCCS)	S(C[6a]C[6a]2)(CCCS)	115.6925	0.647	2	115.6925	0.419	2	115.6925	0.419	2	115.6925	0.419	2	112.2042	21.238	37	112.2042	21.238	37
490	909	909	0:SP3_SP2_SP3	C	S	S	2:2:1:1:	3:4:	4:4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6]-4:C-4:	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a,6a]C[6a])(CHHS)	S(C[6]C[6]O[6]H)(CHHS)	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a,6a]C[6a])(CHHS)	S(C[6]C[6]O[6]H)(CHHS)	109.2790	0.000	1	109.2790	0.000	1	109.2790	0.000	1	109.2790	0.000	1	109.9995	8.726	4	109.9995	8.726	4
490	909	909	0:SP3_SP2_SP3	C	S	S	4:2:2:1:	4:4:	3:4:	C-4:S-2:S-2:H-1:	C[6]-4:C-4:	C[6a]-3:C-4:	C(CC[6a]CO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	S(C[6a]C[6a]2)(CCHS)	107.2950	0.000	1	107.2950	0.000	1	110.2397	12.743	3	110.2397	12.743	3	109.9995	8.726	4	109.9995	8.726	4
490	909	909	0:SP3_SP2_SP3	C	S	S	4:2:2:1:	4:4:	3:4:	C-4:S-2:S-2:H-1:	C[6]-4:C-4:	C[6a]-3:C-4:	C(CC[6a]HO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	S(C[6a]C[6a]2)(CCHS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	S(C[6a]C[6a]2)(CCHS)	111.7120	3.533	2	111.7120	12.480	2	110.2397	12.743	3	110.2397	12.743	3	109.9995	8.726	4	109.9995	8.726	4
490	909	909	0:SP3_SP3_SP3	C	S	S	2:2:1:1:	4:2:	4:4:	S-2:S-2:H-1:H-1:	C-4:S-2:	C-4:C-4:	C(SC)(SS)(H)2	S(CHHS)(SC)	S(CHHS)2	C(SC)(SS)(H)2	S(CHHS)(SC)	S(CHHS)2	117.4590	0.185	2	117.4590	0.034	2	117.4590	0.034	2	117.4590	0.034	2	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	2:2:1:1:	4:4:	4:4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:	C(SC)2(H)2	S(CC[6a]3)(CHHS)	S(CHHS)(CH3)	C(SC)2(H)2	S(CC[6a]3)(CHHS)	S(CHHS)(CH3)	108.8450	0.000	1	108.8450	0.000	1	112.9610	13.812	4	112.9610	13.812	4	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	2:2:1:1:	4:4:	4:4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:	C(SC)2(H)2	S(CC[6a]HH)(CHHS)	S(CC[6a]HH)(CHHS)	C(SC)2(H)2	S(CC[6a]HH)(CHHS)	S(CC[6a]HH)(CHHS)	114.2635	4.338	2	114.2635	18.819	2	112.9610	13.812	4	112.9610	13.812	4	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	2:2:1:1:	4:4:	4:4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:	C(SC)2(H)2	S(CHHS)2	S(CHHS)2	C(SC)2(H)2	S(CHHS)2	S(CHHS)2	114.4720	0.000	1	114.4720	0.000	1	112.9610	13.812	4	112.9610	13.812	4	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	3:2:2:1:	4:4:	4:4:	C-3:S-2:S-2:H-1:	C-4:C-4:	C-4:C-4:	C(CCO)(SC)2(H)	S(CCHS)(CH3)	S(CCHS)(CH3)	C(CCO)(SC)2(H)	S(CCHS)(CH3)	S(CCHS)(CH3)	116.3930	0.000	1	116.3930	0.000	1	116.3930	0.000	1	110.8967	23.445	3	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	3:2:2:1:	4:4:	4:4:	C[6a]-3:S-2:S-2:H-1:	C-4:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HH)(CC[6a]HS)	S(CC[6a]HH)(CC[6a]HS)	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HH)(CC[6a]HS)	S(CC[6a]HH)(CC[6a]HS)	107.2610	0.000	1	107.2610	0.000	1	108.1485	1.575	2	110.8967	23.445	3	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	3:2:2:1:	4:4:	4:4:	C[6a]-3:S-2:S-2:H-1:	C-4:C-4:	C-4:C-4:	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HS)(CCHH)	S(CC[6a]HS)(CCHH)	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HS)(CCHH)	S(CC[6a]HS)(CCHH)	109.0360	0.000	1	109.0360	0.000	1	108.1485	1.575	2	110.8967	23.445	3	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	3:2:2:2:	4:4:	4:4:	C[6a]-3:S-2:S-2:S-2:	C-4:C-4:	C-4:C-4:	C(C[6a]C[6a]N[6a])(SC)3	S(CC[6a]SS)(CH3)	S(CC[6a]SS)(CH3)	C(C[6a]C[6a]N[6a])(SC)3	S(CC[6a]SS)(CH3)	S(CC[6a]SS)(CH3)	108.3357	5.471	3	108.3357	29.934	3	108.3357	29.934	3	108.3357	29.934	3	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	3:3:2:2:	4:4:	4:4:	C[6a]-3:C[6a]-3:S-2:S-2:	C-4:C-4:	C-4:C-4:	C(C[6a]C[6a]2)2(SC)2	S(CC[6a]2S)(CCHH)	S(CC[6a]2S)(CCHH)	C(C[6a]C[6a]2)2(SC)2	S(CC[6a]2S)(CCHH)	S(CC[6a]2S)(CCHH)	112.4195	0.210	2	112.4195	0.044	2	112.4195	0.044	2	112.4195	0.044	2	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	4:2:2:1:	4:4:	4:4:	C-4:S-2:S-2:H-1:	C-4:C-4:	C-4:C-4:	C(CHHO)(SC)2(H)	S(CCHH)(CCHS)	S(CCHH)(CCHS)	C(CHHO)(SC)2(H)	S(CCHH)(CCHS)	S(CCHH)(CCHS)	115.2560	0.000	1	115.2560	0.000	1	115.2560	0.000	1	115.2560	0.000	1	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	4:4:2:2:	4:4:	4:4:	C-4:C-4:S-2:S-2:	C-4:C-4:	C-4:C-4:	C(CH3)2(SC)2	S(CCCS)(CCHH)	S(CCCS)(CCHH)	C(CH3)2(SC)2	S(CCCS)(CCHH)	S(CCCS)(CCHH)	113.0150	0.000	1	113.0150	0.000	1	112.8213	0.281	3	112.8213	0.281	3	112.3899	15.665	18	112.3899	15.665	18
490	909	909	0:SP3_SP3_SP3	C	S	S	4:4:2:2:	4:4:	4:4:	C-4:C-4:S-2:S-2:	C-4:C-4:	C-4:C-4:	C(CHHS)2(SC)2	S(CCCS)(CCHH)	S(CCCS)(CCHH)	C(CHHS)2(SC)2	S(CCCS)(CCHH)	S(CCCS)(CCHH)	112.7245	0.711	2	112.7245	0.505	2	112.8213	0.281	3	112.8213	0.281	3	112.3899	15.665	18	112.3899	15.665	18
490	909	924	0:SP3_SP-NON_SP3	C	S	Br	4:2:1:1:	4:4:	4:	P-4:S-2:Br-1:Br-1:	P-4:C-4:	C-4:	C(PC[6a]2Mn)(SP)(Br)2	S(PC[6a]2Mn)(CBr2P)	Br(CBrPS)	C(PC[6a]2Mn)(SP)(Br)2	S(PC[6a]2Mn)(CBr2P)	Br(CBrPS)	107.5485	5.266	2	107.5485	27.729	2	107.5485	27.729	2	107.5485	27.729	2	107.5485	27.729	2	107.5485	27.729	2
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	N-3:C-4:O-1:	C(SC[5])(CNO)(H)2	S(C[5]C[5]S[5])(CCHH)	C(NC[6]H)(CHHS)(O)	C(SC[5])(CNO)(H)2	S(C[5]C[5]S[5])(CCHH)	C(NC[6]H)(CHHS)(O)	110.2610	0.000	1	110.2610	0.000	1	110.2610	0.000	1	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	N-3:C-4:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	C(NC[6a]C)(CHHS)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	C(NC[6a]C)(CHHS)(O)	110.5960	0.000	1	110.5960	0.000	1	111.6264	22.196	16	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	N-3:C-4:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(NC[6]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(NC[6]H)(CHHS)(O)	107.4310	0.000	1	107.4310	0.000	1	111.6264	22.196	16	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	N-3:C-4:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(NC[6a]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(NC[6a]H)(CHHS)(O)	112.1913	5.393	6	112.1913	29.081	6	111.6264	22.196	16	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	N-3:C-4:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(NC[6a]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(NC[6a]H)(CHHS)(O)	111.6790	0.000	1	111.6790	0.000	1	111.6264	22.196	16	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	N-3:C-4:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(NC[6a]H)(CHHS)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(NC[6a]H)(CHHS)(O)	111.8813	5.268	7	111.8813	27.751	7	111.6264	22.196	16	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-3:C-4:H-1:	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]C)(CHHS)(H)	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]C)(CHHS)(H)	108.3630	0.000	1	108.3630	0.000	1	109.6825	3.482	2	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-3:C-4:H-1:	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]H)(CHHS)(H)	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]H)(CHHS)(H)	111.0020	0.000	1	111.0020	0.000	1	109.6825	3.482	2	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	N-3:C-4:O-1:	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(NC[6]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(NC[6]H)(CHHS)(O)	107.4270	0.000	1	107.4270	0.000	1	113.2821	6.583	22	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	N-3:C-4:O-1:	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(NC[6a]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(NC[6a]H)(CHHS)(O)	115.5685	4.509	2	115.5685	20.333	2	113.2821	6.583	22	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	N-3:C-4:O-1:	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(NC[6a]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(NC[6a]H)(CHHS)(O)	114.2695	2.513	4	114.2695	6.315	4	113.2821	6.583	22	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	N-3:C-4:O-1:	C(SC[6a])(CNO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(NC[6a]H)(CHHS)(O)	C(SC[6a])(CNO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(NC[6a]H)(CHHS)(O)	113.1043	1.887	15	113.1043	3.561	15	113.2821	6.583	22	112.3867	13.018	41	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:2:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-3:C-4:C-2:	C(SC[5a])(CCC)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(CC[6a]H)(CHHS)(CN)	C(SC[5a])(CCC)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	C(CC[6a]H)(CHHS)(CN)	112.3380	0.000	1	112.3380	0.000	1	112.3380	0.000	1	114.5635	9.906	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:2:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-3:C-4:C-2:	C(SC[6])(CCC)(H)2	S(C[6]C[6]N[6])(CCHH)	C(CC[6a]H)(CHHS)(CN)	C(SC[6])(CCC)(H)2	S(C[6]C[6]N[6])(CCHH)	C(CC[6a]H)(CHHS)(CN)	116.7890	0.000	1	116.7890	0.000	1	116.7890	0.000	1	114.5635	9.906	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	3:4:3:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-3:C-4:C-3:	C(SC[6a])(CCC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]H)(CHHS)(CNO)	C(SC[6a])(CCC)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CC[6a]H)(CHHS)(CNO)	111.3880	1.251	3	111.3880	1.566	3	111.3880	1.566	3	111.3880	1.566	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:O-1:O-1:	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(O)2	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(O)2	111.3640	0.000	1	111.3640	0.000	1	111.3640	0.000	1	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-1:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(O)2	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(O)2	109.4693	2.599	3	109.4693	6.756	3	110.2138	5.188	5	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-1:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(O)2	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(O)2	111.3305	1.756	2	111.3305	3.083	2	110.2138	5.188	5	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:O-1:O-1:	C(SC[6])(COO)(H)2	S(C[6]C[6]2)(CCHH)	C(CHHS)(O)2	C(SC[6])(COO)(H)2	S(C[6]C[6]2)(CCHH)	C(CHHS)(O)2	111.3735	0.768	4	111.3735	0.590	4	110.6964	2.735	5	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:O-1:O-1:	C(SC[6])(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	C(CHHS)(O)2	C(SC[6])(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	C(CHHS)(O)2	107.9880	0.000	1	107.9880	0.000	1	110.6964	2.735	5	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-1:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(O)2	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(O)2	112.4240	2.879	4	112.4240	8.291	4	112.6678	9.775	6	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:1:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-1:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(O)2	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(O)2	113.1555	4.826	2	113.1555	23.290	2	112.6678	9.775	6	111.2895	6.220	17	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:O-2:O-1:	C(SC[5])(COO)(H)2	S(C[5]C[5]S[5])(CCHH)	C(CHHS)(OH)(O)	C(SC[5])(COO)(H)2	S(C[5]C[5]S[5])(CCHH)	C(CHHS)(OH)(O)	115.5760	0.733	2	115.5760	0.537	2	114.1255	5.645	4	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:O-2:O-1:	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(OCo)(O)	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(OCo)(O)	114.6730	0.000	1	114.6730	0.000	1	114.1255	5.645	4	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:O-2:O-1:	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(ONi)(O)	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(ONi)(O)	110.6770	0.000	1	110.6770	0.000	1	114.1255	5.645	4	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	C(CHHS)(OC)(O)	117.6500	2.748	2	117.6500	7.550	2	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	C(CHHS)(OC)(O)	108.6080	0.000	1	108.6080	0.000	1	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OC)(O)	111.3007	2.531	3	111.3007	6.406	3	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OCd)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OCd)(O)	114.2300	0.000	1	114.2300	0.000	1	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OH)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OH)(O)	113.5694	1.387	7	113.5694	1.924	7	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OMn)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(OMn)(O)	108.6180	0.000	1	108.6180	0.000	1	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(OC)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(OC)(O)	113.7740	0.943	2	113.7740	0.890	2	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(OCo)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)(OCo)(O)	107.5020	0.000	1	107.5020	0.000	1	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(OCd)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(OCd)(O)	117.4780	0.000	1	117.4780	0.000	1	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:O-2:O-1:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(OH)(O)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(OH)(O)	108.6620	0.000	1	108.6620	0.000	1	112.8417	10.357	20	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:O-2:O-1:	C(SC[6])(COO)(H)2	S(C[6]C[6]2)(CCHH)	C(CHHS)(OH)(O)	C(SC[6])(COO)(H)2	S(C[6]C[6]2)(CCHH)	C(CHHS)(OH)(O)	106.4520	0.000	1	106.4520	0.000	1	106.7423	0.106	3	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:O-2:O-1:	C(SC[6])(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	C(CHHS)(OH)(O)	C(SC[6])(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	C(CHHS)(OH)(O)	106.8875	0.293	2	106.8875	0.086	2	106.7423	0.106	3	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(OC)(O)	115.0825	2.577	2	115.0825	6.643	2	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(OH)(O)	110.7228	2.562	9	110.7228	6.561	9	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(CHHS)(OC)(O)	115.2050	0.363	2	115.2050	0.132	2	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	C(CHHS)(OH)(O)	117.1405	1.131	2	117.1405	1.278	2	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	C(CHHS)(OC)(O)	115.4440	0.000	1	115.4440	0.000	1	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(OC)(O)	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(OC)(O)	115.6140	0.000	1	115.6140	0.000	1	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(OH)(O)	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(OH)(O)	111.6805	4.901	2	111.6805	24.019	2	112.9358	11.118	19	112.5944	11.769	46	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:2:2:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:O-2:O-2:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(OCu)2	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	C(CHHS)(OCu)2	114.3353	3.214	4	114.3353	10.331	4	114.3353	10.331	4	114.3353	10.331	4	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:F-1:F-1:	C[6a]-3:C-4:	C-4:N-3:O-1:	C(SC[6a])(CNO)(F)2	S(C[6a]C[6a]2)(CCFF)	C(CFFS)(NCH)(O)	C(SC[6a])(CNO)(F)2	S(C[6a]C[6a]2)(CCFF)	C(CFFS)(NCH)(O)	109.1550	0.000	1	109.1550	0.000	1	109.1550	0.000	1	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:C-3:H-1:	C(SC[5])(CCH)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(CHH)(H)	C(SC[5])(CCH)(H)2	S(C[5]N[5]2)(CCHH)	C(CHHS)(CHH)(H)	113.8430	0.000	1	113.8430	0.000	1	113.8430	0.000	1	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:N-3:O-1:	C(SC[5])(CNO)(H)2	S(C[5]C[5]S[5])(CCHH)	C(CHHS)(NHH)(O)	C(SC[5])(CNO)(H)2	S(C[5]C[5]S[5])(CCHH)	C(CHHS)(NHH)(O)	114.8410	0.000	1	114.8410	0.000	1	114.8410	0.000	1	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:C-3:H-1:	C(SC[5a])(CCH)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(CCH)(H)	C(SC[5a])(CCH)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(CCH)(H)	111.6735	0.012	2	111.6735	0.000	2	112.2105	0.475	4	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:C-3:H-1:	C(SC[5a])(CCH)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(CHH)(H)	C(SC[5a])(CCH)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(CHH)(H)	112.7475	0.521	2	112.7475	0.272	2	112.2105	0.475	4	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:C-3:O-1:	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(CCN)(O)	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(CCN)(O)	113.0620	0.000	1	113.0620	0.000	1	113.0620	0.000	1	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:N-3:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(NHH)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	C(CHHS)(NHH)(O)	106.5250	0.000	1	106.5250	0.000	1	106.8065	0.158	2	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:N-3:O-1:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(NHN)(O)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(NHN)(O)	107.0880	0.000	1	107.0880	0.000	1	106.8065	0.158	2	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:C-3:H-1:	C(SC[6])(CCH)(H)2	S(C[6]N[6]2)(CCHH)	C(CHHS)(CHH)(H)	C(SC[6])(CCH)(H)2	S(C[6]N[6]2)(CCHH)	C(CHHS)(CHH)(H)	116.8960	0.000	1	116.8960	0.000	1	115.2590	5.360	2	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:C-3:H-1:	C(SC[6])(CCH)(H)2	S(C[6]N[6]S[6])(CCHH)	C(CHHS)(CCH)(H)	C(SC[6])(CCH)(H)2	S(C[6]N[6]S[6])(CCHH)	C(CHHS)(CCH)(H)	113.6220	0.000	1	113.6220	0.000	1	115.2590	5.360	2	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:C-3:H-1:	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	C(CHHS)(CHH)(H)	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	C(CHHS)(CHH)(H)	107.1565	0.162	2	107.1565	0.026	2	109.3340	14.238	3	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:C-3:H-1:	C(SC[6a])(CCH)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(CCH)(H)	C(SC[6a])(CCH)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)(CCH)(H)	113.6890	0.000	1	113.6890	0.000	1	109.3340	14.238	3	111.4584	10.600	15	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:C-4:O-1:	C(SC[5a])(CCO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	C(CCHH)(CHHS)(O)	C(SC[5a])(CCO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	C(CCHH)(CHHS)(O)	113.0900	0.000	1	113.0900	0.000	1	113.9403	0.911	3	114.1469	0.802	8	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:C-4:O-1:	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)2(O)	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(CHHS)2(O)	114.9730	0.000	1	114.9730	0.000	1	113.9403	0.911	3	114.1469	0.802	8	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:4:1:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:C-4:O-1:	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(CC3)(O)	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(CHHS)(CC3)(O)	113.7580	0.000	1	113.7580	0.000	1	113.9403	0.911	3	114.1469	0.802	8	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:4:1:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:C-4:O-1:	C(SC[6])(CCO)(H)2	S(C[6]C[6]2)(CCHH)	C(CHHS)2(O)	C(SC[6])(CCO)(H)2	S(C[6]C[6]2)(CCHH)	C(CHHS)2(O)	114.1495	1.047	4	114.1495	1.097	4	114.1495	1.097	4	114.1469	0.802	8	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:4:1:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:C-4:O-1:	C(SC[6a])(CCO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)2(O)	C(SC[6a])(CCO)(H)2	S(C[6a]N[6a]2)(CCHH)	C(CHHS)2(O)	114.7560	0.000	1	114.7560	0.000	1	114.7560	0.000	1	114.1469	0.802	8	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:1:1:	3:4:	4:4:3:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:C-4:C-3:	C(SC[6])(CCC)(H)2	S(C[6]N[6]2)(CCHH)	C(CHHS)(CH3)(CHH)	C(SC[6])(CCC)(H)2	S(C[6]N[6]2)(CCHH)	C(CHHS)(CH3)(CHH)	108.9813	0.530	3	108.9813	0.281	3	108.9813	0.281	3	108.9813	0.281	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:3:2:1:	3:4:	4:3:1:	S-2:C-3:O-2:H-1:	C[6a]-3:C-4:	C-4:N-3:O-1:	C(SC[6a])(CNO)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	C(CHOS)(NCH)(O)	C(SC[6a])(CNO)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	C(CHOS)(NCH)(O)	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	3:4:1:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-3:C-4:H-1:	C(SC[6a])(CCHH)(CCH)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]2)(CCHS)(H)	C(SC[6a])(CCHH)(CCH)(H)	S(C[6a]C[6a]2)(CCCH)	C(CC[6a]2)(CCHS)(H)	107.8810	0.000	1	107.8810	0.000	1	107.8810	0.000	1	107.8810	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:1:1:	S-2:C-4:C-3:H-1:	C[5a]-3:C-4:	C-4:O-1:O-1:	C(SC[5a])(CCHH)(COO)(H)	S(C[5a]N[5a]2)(CCCH)	C(CCHS)(O)2	C(SC[5a])(CCHH)(COO)(H)	S(C[5a]N[5a]2)(CCCH)	C(CCHS)(O)2	114.1420	0.000	1	114.1420	0.000	1	114.1420	0.000	1	114.1420	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:2:1:	S-2:C-4:C-3:H-1:	C[5]-3:C-4:	C-4:O-2:O-1:	C(SC[5])(CCHH)(COO)(H)	S(C[5]N[5]2)(CCCH)	C(CCHS)(OH)(O)	C(SC[5])(CCHH)(COO)(H)	S(C[5]N[5]2)(CCCH)	C(CCHS)(OH)(O)	114.1070	0.000	1	114.1070	0.000	1	114.1070	0.000	1	111.4190	14.451	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:2:1:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(CCHS)(COO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)(OC)(O)	C(SC[6a])(CCHS)(COO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)(OC)(O)	108.7310	0.000	1	108.7310	0.000	1	108.7310	0.000	1	111.4190	14.451	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:2:2:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:N-2:O-2:	C(SC[6a])(CCHH)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)(NS)(OC)	C(SC[6a])(CCHH)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)(NS)(OC)	105.9660	0.000	1	105.9660	0.000	1	105.9660	0.000	1	105.9660	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:3:1:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:N-3:O-1:	C(SC[6a])(CH3)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)(NCH)(O)	C(SC[6a])(CH3)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)(NCH)(O)	110.3967	2.333	3	110.3967	5.441	3	110.3967	5.441	3	110.3967	5.441	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:3:3:	S-2:C-4:C-3:H-1:	C[5a]-3:C-4:	C-4:C-3:C-3:	C(SC[5a])(CCHH)(CCC)(H)	S(C[5a]N[5a]2)(CCCH)	C(CCHS)(CCH)(COO)	C(SC[5a])(CCHH)(CCC)(H)	S(C[5a]N[5a]2)(CCCH)	C(CCHS)(CCH)(COO)	107.1520	0.000	1	107.1520	0.000	1	107.1520	0.000	1	107.1520	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:3:1:	3:4:	4:4:1:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:C-4:O-1:	C(SC[6a])(CH3)(CCO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)2(O)	C(SC[6a])(CH3)(CCO)(H)	S(C[6a]C[6a]2)(CCCH)	C(CCHS)2(O)	105.9073	0.901	3	105.9073	0.812	3	105.9073	0.812	3	105.9073	0.812	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:4:3:	3:4:	4:2:1:	S-2:C-4:C-4:C-3:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(CH3)2(COO)	S(C[6a]C[6a]2)(CC3)	C(CCCS)(OH)(O)	C(SC[6a])(CH3)2(COO)	S(C[6a]C[6a]2)(CC3)	C(CCCS)(OH)(O)	105.2190	0.000	1	105.2190	0.000	1	106.0620	1.421	2	106.0620	1.421	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:4:3:	3:4:	4:2:1:	S-2:C-4:C-4:C-3:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(SC[6a])(CHHN)(CH3)(COO)	S(C[6a]C[6a]2)(CC3)	C(CCCS)(OC)(O)	C(SC[6a])(CHHN)(CH3)(COO)	S(C[6a]C[6a]2)(CC3)	C(CCCS)(OC)(O)	106.9050	0.000	1	106.9050	0.000	1	106.0620	1.421	2	106.0620	1.421	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	2:4:4:3:	3:4:	4:4:1:	S-2:C-4:C-4:C-3:	C[6a]-3:C-4:	C-4:C-4:O-1:	C(SC[6a])(CH3)2(CCO)	S(C[6a]C[6a]2)(CC3)	C(CCCS)(CCHH)(O)	C(SC[6a])(CH3)2(CCO)	S(C[6a]C[6a]2)(CC3)	C(CCCS)(CCHH)(O)	107.0240	0.000	1	107.0240	0.000	1	107.0240	0.000	1	107.0240	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	2:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	O-2:C-4:O-1:	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(OC[6])(CHHS)(O)	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(OC[6])(CHHS)(O)	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-3:C-4:H-1:	C(CCH)(SC)(H)2	S(CN[5]S)(CCHH)	C(CC[5a]H)(CHHS)(H)	C(CCH)(SC)(H)2	S(CN[5]S)(CCHH)	C(CC[5a]H)(CHHS)(H)	112.2610	0.000	1	112.2610	0.000	1	112.2610	0.000	1	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CN[5]S)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CN[5]S)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	115.4450	0.229	3	115.4450	0.053	3	114.2095	6.920	6	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CN[6]S)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CN[6]S)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	112.9740	3.559	3	112.9740	12.668	3	114.2095	6.920	6	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CN[6]S)(CCHH)	C(NC[5a]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CN[6]S)(CCHH)	C(NC[5a]H)(CHHS)(O)	114.4420	0.000	1	114.4420	0.000	1	114.2265	0.093	2	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CN[6]S)(CCHH)	C(NC[6a]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CN[6]S)(CCHH)	C(NC[6a]H)(CHHS)(O)	114.0110	0.000	1	114.0110	0.000	1	114.2265	0.093	2	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[5])(H)2	S(C[5]N[5]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5])(H)2	S(C[5]N[5]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	115.0305	1.175	2	115.0305	1.379	2	115.0305	1.379	2	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	C(C[5a]C[5a]N[5a])(CHHS)(O)	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]C[5a]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]C[5a]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	109.3165	0.077	2	109.3165	0.006	2	110.5649	9.830	13	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	112.3786	2.047	5	112.3786	4.190	5	110.5649	9.830	13	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]O[5a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	108.5892	4.378	4	108.5892	19.170	4	110.5649	9.830	13	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	111.2305	2.760	2	111.2305	7.617	2	110.5649	9.830	13	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	C(N[6]C[6]2)(CHHS)(O)	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	C(C[5a]C[5a]N[5a])(CHHS)(O)	113.3357	0.318	3	113.3357	0.101	3	113.2475	0.099	4	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(CC[5a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C(CC[5a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	C(C[5a]C[5a]O[5a])(CHHS)(O)	112.9830	0.000	1	112.9830	0.000	1	113.2475	0.099	4	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	108.0092	0.639	5	108.0092	0.409	5	110.7586	14.925	8	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[6a,6a]N[6a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[6a,6a]N[6a])(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	115.6095	1.272	2	115.6095	1.618	2	110.7586	14.925	8	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	114.8040	0.000	1	114.8040	0.000	1	110.7586	14.925	8	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	C(N[5]C[5,5,6]S[5])(CHHS)(O)	C(CN[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	C(N[5]C[5,5,6]S[5])(CHHS)(O)	109.8920	0.000	1	109.8920	0.000	1	108.7465	2.624	2	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(CN[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	C(N[5]C[5,5]C[5])(CHHS)(O)	C(CN[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	C(N[5]C[5,5]C[5])(CHHS)(O)	107.6010	0.000	1	107.6010	0.000	1	108.7465	2.624	2	111.8214	10.391	40	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:1:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:O-1:O-1:	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(O)2	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(O)2	115.6870	0.000	1	115.6870	0.000	1	115.6870	0.000	1	115.6870	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[6a]C)(CCHH)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CC[6a]C)(CCHH)	C(CHHS)(OC)(O)	108.5660	0.783	2	108.5660	0.614	2	113.7454	13.100	7	113.7454	13.100	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[6a]S)(CCHH)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CC[6a]S)(CCHH)	C(CHHS)(OH)(O)	115.4730	0.000	1	115.4730	0.000	1	113.7454	13.100	7	113.7454	13.100	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CN[5]S)(CCHH)	C(CHHS)(OSn)(O)	C(COO)(SC)(H)2	S(CN[5]S)(CCHH)	C(CHHS)(OSn)(O)	114.9960	0.000	1	114.9960	0.000	1	113.7454	13.100	7	113.7454	13.100	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(OC)(O)	115.4140	0.000	1	115.4140	0.000	1	113.7454	13.100	7	113.7454	13.100	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(OH)(O)	116.6015	0.829	2	116.6015	0.688	2	113.7454	13.100	7	113.7454	13.100	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:4:1:	C-3:S-2:F-1:F-1:	C[6a]-3:C-4:	C[5,6]-4:C-4:O-1:	C(CC[5,6]O)(SC[6a])(F)2	S(C[6a]C[6a]2)(CCFF)	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	C(CC[5,6]O)(SC[6a])(F)2	S(C[6a]C[6a]2)(CCFF)	C(C[5,6]C[5,5,6]C[5,6]H)(CFFS)(O)	113.6200	0.000	1	113.6200	0.000	1	113.6200	0.000	1	112.9398	4.168	11	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:4:1:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:C-4:O-1:	C(CCO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(CH3)(O)	C(CCO)(SC)(H)2	S(CN[6]S)(CCHH)	C(CHHS)(CH3)(O)	115.9490	0.000	1	115.9490	0.000	1	115.9490	0.000	1	112.9398	4.168	11	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	3:4:	4:4:1:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	C(C[5]C[5]2Fe)(CHHS)(O)	C(CC[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	C(C[5]C[5]2Fe)(CHHS)(O)	112.5299	1.957	9	112.5299	3.831	9	112.5299	3.831	9	112.9398	4.168	11	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CCHH)(CCH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CCHH)(CCH)	C(C[6a]C[6a]2)(CHHS)(O)	111.6990	0.000	1	111.6990	0.000	1	113.1460	4.188	2	113.5590	1.628	4	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CCHH)(CNS)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CCHH)(CNS)	C(C[6a]C[6a]2)(CHHS)(O)	114.5930	0.000	1	114.5930	0.000	1	113.1460	4.188	2	113.5590	1.628	4	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CCHH)(CNN)	C(NC[4]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CCHH)(CNN)	C(NC[4]H)(CHHS)(O)	113.9720	0.124	2	113.9720	0.015	2	113.9720	0.015	2	113.5590	1.628	4	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	3:4:2:	C-3:S-2:H-1:H-1:	C-4:C-3:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(SC)(H)2	S(CCHH)(CCC)	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SC)(H)2	S(CCHH)(CCC)	C(C[6a]C[6a]2)(CHHS)(NN)	111.2580	0.000	1	111.2580	0.000	1	111.2580	0.000	1	111.2580	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	3:4:3:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-3:C-4:C-3:	C(CCC)(SC)(H)2	S(CCHH)(CNO)	C(CC[6a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	S(CCHH)(CNO)	C(CC[6a]H)(CHHS)(COO)	109.4020	0.000	1	109.4020	0.000	1	109.4020	0.000	1	109.4020	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:1:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:H-1:H-1:	C(CHH)(SC)(H)2	S(CCHH)(CCO)	C(CHHS)(H)2	C(CHH)(SC)(H)2	S(CCHH)(CCO)	C(CHHS)(H)2	112.3450	0.000	1	112.3450	0.000	1	112.3450	0.000	1	114.1795	6.731	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:1:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-1:O-1:	C(COO)(SC)(H)2	S(CCHH)(CSS)	C(CHHS)(O)2	C(COO)(SC)(H)2	S(CCHH)(CSS)	C(CHHS)(O)2	116.0140	0.000	1	116.0140	0.000	1	116.0140	0.000	1	114.1795	6.731	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(CCN)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CCHH)(CCN)	C(CHHS)(OC)(O)	120.2290	0.000	1	120.2290	0.000	1	114.3596	6.201	14	114.3596	6.201	14	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(CCO)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CCHH)(CCO)	C(CHHS)(OC)(O)	110.6840	0.000	1	110.6840	0.000	1	114.3596	6.201	14	114.3596	6.201	14	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(OC)(O)	113.1875	1.895	6	113.1875	3.589	6	114.3596	6.201	14	114.3596	6.201	14	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(OSn)(O)	C(COO)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(OSn)(O)	116.1360	0.000	1	116.1360	0.000	1	114.3596	6.201	14	114.3596	6.201	14	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(COS)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CCHH)(COS)	C(CHHS)(OH)(O)	115.1123	0.520	3	115.1123	0.270	3	114.3596	6.201	14	114.3596	6.201	14	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(CSS)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CCHH)(CSS)	C(CHHS)(OH)(O)	114.7615	0.865	2	114.7615	0.748	2	114.3596	6.201	14	114.3596	6.201	14	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:C-3:H-1:	C(CCH)(SC)(H)2	S(CCHH)(CNN)	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	S(CCHH)(CNN)	C(CHHS)(CHH)(H)	106.3860	0.000	1	106.3860	0.000	1	110.3695	31.737	2	110.3695	31.737	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:C-3:H-1:	C(CCH)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	S(CCHH)(CNS)	C(CHHS)(CHH)(H)	114.3530	0.000	1	114.3530	0.000	1	110.3695	31.737	2	110.3695	31.737	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:1:1:	4:3:	4:3:3:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:N-3:N-3:	C(CNN)(SC)(H)2	S(CCHH)(CCS)	C(CHHS)(NCC)2	C(CNN)(SC)(H)2	S(CCHH)(CCS)	C(CHHS)(NCC)2	119.0070	0.000	1	119.0070	0.000	1	119.0070	0.000	1	119.0070	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:2:1:	3:4:	3:4:1:	C-3:S-2:O-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[6a])(OC)(H)	S(C[6a]C[6a]2)(CCHO)	C(C[6a]C[6a]2)(CHOS)(O)	C(CC[6a]O)(SC[6a])(OC)(H)	S(C[6a]C[6a]2)(CCHO)	C(C[6a]C[6a]2)(CHOS)(O)	108.5973	0.533	4	108.5973	0.284	4	108.5973	0.284	4	108.5973	0.284	4	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:2:1:	4:3:	4:1:1:	C-3:S-2:S-2:H-1:	C-4:C-3:	C-4:O-1:O-1:	C(COO)(SC)2(H)	S(CCHS)(CNS)	C(CHSS)(O)2	C(COO)(SC)2(H)	S(CCHS)(CNS)	C(CHSS)(O)2	111.2857	5.674	6	111.2857	32.194	6	111.2857	32.194	6	111.2857	32.194	6	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:3:1:	3:4:	4:2:2:	C[6a]-3:S-2:C-3:H-1:	C[6a]-3:C-4:	C-4:N-2:O-2:	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(CC[6a]HS)(NS)(OC)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(CC[6a]HS)(NS)(OC)	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:4:1:	3:4:	3:4:1:	C-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	105.8380	0.000	1	105.8380	0.000	1	105.8380	0.000	1	105.8380	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:2:4:3:	3:4:	4:2:1:	C[6a]-3:S-2:C-4:C-3:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(COO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(OC)(O)	106.7880	0.000	1	106.7880	0.000	1	106.7880	0.000	1	106.7880	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	3:4:	3:4:1:	C[5a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[5a]CH)	C(N[6]C[6]2)(CC[5a]HS)(O)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[5a]CH)	C(N[6]C[6]2)(CC[5a]HS)(O)	106.0090	0.000	1	106.0090	0.000	1	106.0090	0.000	1	109.8634	5.604	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	3:4:	3:4:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	111.6647	0.142	4	111.6647	0.020	4	110.9216	2.777	5	109.8634	5.604	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	3:4:	3:4:1:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	107.9490	0.000	1	107.9490	0.000	1	110.9216	2.777	5	109.8634	5.604	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	3:4:	3:4:1:	N[5a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	S(C[6a]N[6a]2)(CN[5a]CH)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	S(C[6a]N[6a]2)(CN[5a]CH)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	108.4270	0.000	1	108.4270	0.000	1	108.4270	0.000	1	109.8634	5.604	7	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	4:3:	3:4:1:	N[5a]-3:C-3:S-2:H-1:	C-4:C-3:	C[6a]-3:C-4:O-1:	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	S(CN[5a]CH)(CN[6]S)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	S(CN[5a]CH)(CN[6]S)	C(C[6a]C[6a]2)(CN[5a]HS)(O)	105.9130	1.080	3	105.9130	1.165	3	105.9130	1.165	3	105.9130	1.165	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	4:3:	4:2:1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CNO)	C(CC[6a]HS)(OH)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CNO)	C(CC[6a]HS)(OH)(O)	111.9310	0.000	1	111.9310	0.000	1	111.9310	0.000	1	111.9310	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	4:3:	4:3:1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CNO)	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CNO)	C(CC[6a]HS)(CHH)(H)	108.2410	0.000	1	108.2410	0.000	1	108.2410	0.000	1	108.2410	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:1:	4:3:	4:4:2:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(CCN)(SC)(H)	S(CC[6a]CH)(COS)	C(CC[6a]HS)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(SC)(H)	S(CC[6a]CH)(COS)	C(CC[6a]HS)(CH3)(NO)	109.5270	0.000	1	109.5270	0.000	1	109.5270	0.000	1	109.5270	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:3:	4:3:	4:2:1:	C[6a]-3:N[5]-3:S-2:C-3:	C-4:C[6a]-3:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	S(CC[6a]N[5]C)(C[6a]C[6a]2)	C(CC[6a]N[5]S)(OC)(O)	C(C[6a]C[6a]2)(N[5]C[5]2)(SC[6a])(COO)	S(CC[6a]N[5]C)(C[6a]C[6a]2)	C(CC[6a]N[5]S)(OC)(O)	109.8950	0.000	1	109.8950	0.000	1	109.8950	0.000	1	109.8950	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:3:2:4:	3:4:	3:4:1:	C[6a]-3:C-3:S-2:C-4:	C[6a]-3:C-4:	N[5]-3:C-4:O-1:	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	S(C[6a]C[6a]2)(CC[6a]CC)	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	C(C[6a]C[6a]2)(CN[5]O)(SC[6a])(CCHH)	S(C[6a]C[6a]2)(CC[6a]CC)	C(N[5]C[5,5,6]S[5])(CC[6a]CS)(O)	101.4040	0.000	1	101.4040	0.000	1	101.4040	0.000	1	101.4040	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:4:2:1:	3:4:	3:4:1:	C-3:C-4:S-2:H-1:	C-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CH3)(SC)(H)	S(CN[6]S)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CH3)(SC)(H)	S(CN[6]S)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	111.5740	0.000	1	111.5740	0.000	1	111.5740	0.000	1	111.5740	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:4:2:1:	4:3:	3:4:1:	C-3:C-4:S-2:H-1:	C-4:C-3:	N[5]-3:C-4:O-1:	C(CN[5]O)(CH3)(SC)(H)	S(CCCH)(COS)	C(N[5]C[5]2)(CCHS)(O)	C(CN[5]O)(CH3)(SC)(H)	S(CCCH)(COS)	C(N[5]C[5]2)(CCHS)(O)	106.0430	0.000	1	106.0430	0.000	1	106.0430	0.000	1	106.0430	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:4:2:3:	3:4:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(COO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(OC)(O)	109.3175	4.926	2	109.3175	24.270	2	107.3980	23.188	3	107.3980	23.188	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:4:2:3:	3:4:	4:2:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CC[6a]HN)(SC[6a])(COO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(OC)(O)	103.5590	0.000	1	103.5590	0.000	1	107.3980	23.188	3	107.3980	23.188	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	3:4:2:3:	3:4:	4:3:1:	C[6a]-3:C-4:S-2:C-3:	C[6a]-3:C-4:	C-4:N-3:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(NC[6a]S)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a])(CNO)	S(C[6a]C[6a]2)(CC[6a]CC)	C(CC[6a]CS)(NC[6a]S)(O)	105.4280	0.000	1	105.4280	0.000	1	105.4280	0.000	1	105.4280	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:2:2:3:	3:4:	4:1:1:	C-4:S-2:S-2:C-3:	C[6a]-3:C-4:	C-4:H-1:O-1:	C(CC[6a]N[5]H)(SC[6a])2(CHO)	S(C[6a]C[6a]2)(CCCS)	C(CCSS)(H)(O)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	S(C[6a]C[6a]2)(CCCS)	C(CCSS)(H)(O)	103.6855	2.363	4	103.6855	5.585	4	103.6855	5.585	4	103.6855	5.585	4	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:2:3:1:	3:4:	3:4:1:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:	N-3:C-4:O-1:	C(CC[6a]CH)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(NC[6a]C)(CCHS)(O)	C(CC[6a]CH)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(NC[6a]C)(CCHS)(O)	110.4120	0.000	1	110.4120	0.000	1	109.5715	1.413	2	109.5715	1.413	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:2:3:1:	3:4:	3:4:1:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:	N-3:C-4:O-1:	C(CC[6a]HN)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(NC[6a]C)(CCHS)(O)	C(CC[6a]HN)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	C(NC[6a]C)(CCHS)(O)	108.7310	0.000	1	108.7310	0.000	1	109.5715	1.413	2	109.5715	1.413	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	3:4:	3:4:1:	C-4:C-3:S-2:H-1:	C-3:C-4:	C[6a]-3:C-4:O-1:	C(CN[5a]HH)(CC[6a]O)(SC)(H)	S(CN[6]S)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	S(CN[6]S)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	104.5500	0.000	1	104.5500	0.000	1	104.5500	0.000	1	104.3265	0.100	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	3:4:	3:4:1:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CCCH)	C(C[6a]C[6a]2)(CCHS)(O)	104.1030	0.000	1	104.1030	0.000	1	104.1030	0.000	1	104.3265	0.100	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	3:4:	4:3:1:	C-4:C-3:S-2:H-1:	C-3:C-4:	C-4:N-3:O-1:	C(CCHH)(CNO)(SC)(H)	S(CN[5]S)(CCCH)	C(CCHS)(NCH)(O)	C(CCHH)(CNO)(SC)(H)	S(CN[5]S)(CCCH)	C(CCHS)(NCH)(O)	104.4160	0.000	1	104.4160	0.000	1	104.4160	0.000	1	104.4160	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	4:3:	4:2:1:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:O-2:O-1:	C(CH3)(COO)(SC)(H)	S(CCCH)(CSS)	C(CCHS)(OH)(O)	C(CH3)(COO)(SC)(H)	S(CCCH)(CSS)	C(CCHS)(OH)(O)	111.9960	0.000	1	111.9960	0.000	1	111.9960	0.000	1	111.9960	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	4:3:	4:3:1:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:C-3:H-1:	C(CH3)(CCH)(SC)(H)	S(CCCH)(CCO)	C(CCHS)(CCC)(H)	C(CH3)(CCH)(SC)(H)	S(CCCH)(CCO)	C(CCHS)(CCC)(H)	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	106.0880	4.408	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	4:3:	4:3:1:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:N-3:O-1:	C(CCHH)(CNO)(SC)(H)	S(CCCH)(CNS)	C(CCHS)(NCH)(O)	C(CCHH)(CNO)(SC)(H)	S(CCCH)(CNS)	C(CCHS)(NCH)(O)	105.1060	1.741	2	105.1060	3.031	2	105.1060	3.031	2	106.0880	4.408	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:2:1:	4:3:	4:4:1:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:C-4:O-1:	C(CN[5a]HH)(CCO)(SC)(H)	S(CCCH)(CNS)	C(CCHS)(CC3)(O)	C(CN[5a]HH)(CCO)(SC)(H)	S(CCCH)(CNS)	C(CCHS)(CC3)(O)	105.2120	0.000	1	105.2120	0.000	1	105.2120	0.000	1	105.2120	0.000	1	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:3:3:2:	4:3:	4:2:1:	C-4:C-3:C-3:S-2:	C-4:C-3:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)2(SC)	S(CC3)(CCO)	C(CCCS)(OC)(O)	C(CC[6a]HH)(COO)2(SC)	S(CC3)(CCO)	C(CCCS)(OC)(O)	107.8720	4.766	2	107.8720	22.714	2	107.8720	22.714	2	107.8720	22.714	2	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP2	C	S	C	4:4:3:2:	4:3:	4:2:1:	C-4:C-4:C-3:S-2:	C-4:C-3:	C-4:O-2:O-1:	C(CH3)2(COO)(SC)	S(CC3)(CSS)	C(CCCS)(OH)(O)	C(CH3)2(COO)(SC)	S(CC3)(CSS)	C(CCCS)(OH)(O)	112.3620	0.234	3	112.3620	0.055	3	112.3620	0.055	3	112.3620	0.055	3	111.5142	13.992	293	111.5142	13.992	293
490	909	930	0:SP3_SP2_SP3	C	S	C	2:3:1:1:	4:4:	4:3:1:	S-2:C-3:H-1:H-1:	C[6]-4:C-4:	C-4:N-3:O-1:	C(SC[6])(CNO)(H)2	S(C[6]C[6,6a]2H)(CCHH)	C(CHHS)(NHH)(O)	C(SC[6])(CNO)(H)2	S(C[6]C[6,6a]2H)(CCHH)	C(CHHS)(NHH)(O)	118.0600	0.000	1	118.0600	0.000	1	118.0600	0.000	1	118.0600	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	2:3:1:1:	5:4:	4:2:1:	S-2:C-3:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C-4:	C-4:O-2:O-1:	C(SC[3x3,4,3x5,14x6])(COO)(H)2	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(CHHS)(OC)(O)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	C(CHHS)(OC)(O)	115.1234	2.272	7	115.1234	5.161	7	115.1234	5.161	7	115.1234	5.161	7	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	2:4:3:1:	3:4:	4:3:1:	S-2:C-4:C-3:H-1:	N[5]-3:C-4:	C-4:C-3:H-1:	C(SN[5])(CCHN)(CCH)(H)	S(N[5]C[5]2)(CCCH)	C(CCHS)(CHH)(H)	C(SN[5])(CCHN)(CCH)(H)	S(N[5]C[5]2)(CCCH)	C(CCHS)(CHH)(H)	109.3920	0.000	1	109.3920	0.000	1	109.3920	0.000	1	109.3920	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	2:4:3:1:	4:4:	3:4:1:	S-2:C-4:C-3:H-1:	C[5]-4:C-4:	N-3:C-4:O-1:	C(SC[5])(CH3)(CNO)(H)	S(C[5]C[5,6a]C[5]2)(CCCH)	C(NC[5]H)(CCHS)(O)	C(SC[5])(CH3)(CNO)(H)	S(C[5]C[5,6a]C[5]2)(CCCH)	C(NC[5]H)(CCHS)(O)	109.6050	0.000	1	109.6050	0.000	1	109.6050	0.000	1	109.6050	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	2:4:3:1:	5:4:	4:2:2:	S-2:C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-4:	C-4:O-2:O-2:	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)	C(CCHS)(OCo)(OC)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)	C(CCHS)(OCo)(OC)	107.6960	0.000	1	107.6960	0.000	1	107.6960	0.000	1	107.6960	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	3:4:	3:4:1:	C-3:S-2:H-1:H-1:	As-3:C-4:	C[6]-3:C-4:H-1:	C(CC[6]H)(SAs)(H)2	S(AsClS)(CCHH)	C(C[6]C[6]2)(CHHS)(H)	C(CC[6]H)(SAs)(H)2	S(AsClS)(CCHH)	C(C[6]C[6]2)(CHHS)(H)	113.8950	0.000	1	113.8950	0.000	1	113.8950	0.000	1	113.8950	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:1:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:H-1:	C-4:O-2:O-1:	C(COO)(SH)(H)2	S(CCHH)(H)	C(CHHS)(OZr)(O)	C(COO)(SH)(H)2	S(CCHH)(H)	C(CHHS)(OZr)(O)	114.0540	0.000	1	114.0540	0.000	1	114.0540	0.000	1	114.0540	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:2:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-2:	C-3:C-4:H-1:	C(CCH)(SC)(H)2	S(CCHH)(CN)	C(CC[6a]H)(CHHS)(H)	C(CCH)(SC)(H)2	S(CCHH)(CN)	C(CC[6a]H)(CHHS)(H)	114.1910	0.000	1	114.1910	0.000	1	114.1910	0.000	1	110.3065	30.179	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:2:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-2:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CCHH)(CN)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CCHH)(CN)	C(C[6a]C[6a]2)(CHHS)(O)	106.4220	0.000	1	106.4220	0.000	1	106.4220	0.000	1	110.3065	30.179	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:2:	3:4:2:	C-3:S-2:H-1:H-1:	C-4:S-2:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(SS)(H)2	S(CCHH)(SC)	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SS)(H)2	S(CCHH)(SC)	C(C[6a]C[6a]2)(CHHS)(NN)	108.6390	0.829	2	108.6390	0.687	2	108.6390	0.687	2	108.6390	0.687	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:2:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:S-2:	C-4:C-3:H-1:	C(CCH)(SS)(H)2	S(CCHH)(SC)	C(CHHS)(CHH)(H)	C(CCH)(SS)(H)2	S(CCHH)(SC)	C(CHHS)(CHH)(H)	112.8955	0.081	2	112.8955	0.007	2	112.8955	0.007	2	112.8955	0.007	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:2:	4:4:3:	C-3:S-2:H-1:H-1:	C-4:C-2:	C-4:C-4:C-3:	C(CCC)(SC)(H)2	S(CCHH)(CN)	C(CHHS)2(CCC)	C(CCC)(SC)(H)2	S(CCHH)(CN)	C(CHHS)2(CCC)	115.2657	0.956	4	115.2657	0.913	4	115.2657	0.913	4	115.2657	0.913	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	2:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	O-2:C-4:O-1:	C(COO)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(OC[6a])(CHHS)(O)	C(COO)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(OC[6a])(CHHS)(O)	112.1660	0.000	1	112.1660	0.000	1	112.1660	0.000	1	112.1660	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:3:4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(SC)(H)2	S(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	C(CC[6a]C)(SC)(H)2	S(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]C)(CHHS)	112.7750	0.000	1	112.7750	0.000	1	112.7750	0.000	1	112.7750	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	109.8650	0.000	1	109.8650	0.000	1	109.1925	0.905	2	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	C(CC[6a]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CHHS)(O)	108.5200	0.000	1	108.5200	0.000	1	109.1925	0.905	2	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CCHH)2	C(NC[5]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CCHH)2	C(NC[5]H)(CHHS)(O)	114.0410	0.000	1	114.0410	0.000	1	115.2163	5.485	7	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CCHH)2	C(NC[6a]2)(CHHS)(O)	C(CNO)(SC)(H)2	S(CCHH)2	C(NC[6a]2)(CHHS)(O)	115.4720	0.000	1	115.4720	0.000	1	115.2163	5.485	7	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CCHH)2	C(NC[6a]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CCHH)2	C(NC[6a]H)(CHHS)(O)	116.9990	2.462	3	116.9990	6.060	3	115.2163	5.485	7	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CC[5a]C[6a]H)(CCHH)	C(NC[5a]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CC[5a]C[6a]H)(CCHH)	C(NC[5a]H)(CHHS)(O)	113.0200	0.000	1	113.0200	0.000	1	115.2163	5.485	7	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CNO)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(NC[6a]H)(CHHS)(O)	C(CNO)(SC)(H)2	S(CC[6a]2H)(CCHH)	C(NC[6a]H)(CHHS)(O)	112.9840	0.000	1	112.9840	0.000	1	115.2163	5.485	7	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(SC)(H)2	S(CCHH)(CH3)	C(N[6]C[6]2)(CHHS)(O)	C(CN[6]O)(SC)(H)2	S(CCHH)(CH3)	C(N[6]C[6]2)(CHHS)(O)	111.9770	0.000	1	111.9770	0.000	1	112.2665	0.168	2	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	N[6]-3:C-4:O-1:	C(CN[6]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(N[6]C[6,6a]C[6])(CHHS)(O)	C(CN[6]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(N[6]C[6,6a]C[6])(CHHS)(O)	112.5560	0.000	1	112.5560	0.000	1	112.2665	0.168	2	113.5847	9.467	11	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:2:	C-3:S-2:H-1:H-1:	C-4:C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(SC)(H)2	S(CCHH)2	C(C[6a]C[6a]2)(CHHS)(NO)	C(CC[6a]N)(SC)(H)2	S(CCHH)2	C(C[6a]C[6a]2)(CHHS)(NO)	111.2060	1.369	2	111.2060	1.874	2	111.2060	1.874	2	111.2060	1.874	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:3:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-3:C-4:C-3:	C(CCC)(SC)(H)2	S(CCHH)(CF3)	C(CC[5a]H)(CHHS)(COO)	C(CCC)(SC)(H)2	S(CCHH)(CF3)	C(CC[5a]H)(CHHS)(COO)	107.8130	0.000	1	107.8130	0.000	1	107.8130	0.000	1	111.4965	27.136	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	3:4:3:	C-3:S-2:H-1:H-1:	C-4:C-4:	N[5a]-3:C-4:C-3:	C(CN[5a]C)(SC)(H)2	S(CCHH)(CH3)	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	C(CN[5a]C)(SC)(H)2	S(CCHH)(CH3)	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	115.1800	0.000	1	115.1800	0.000	1	115.1800	0.000	1	111.4965	27.136	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:1:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:H-1:H-1:	C(CHH)(SC)(H)2	S(CCCS)(CCHH)	C(CHHS)(H)2	C(CHH)(SC)(H)2	S(CCCS)(CCHH)	C(CHHS)(H)2	92.7972	0.000	1	92.7972	0.000	1	92.7972	0.000	1	112.4418	120.914	5	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:1:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-1:O-1:	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(O)2	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(O)2	117.4407	0.766	3	117.4407	0.587	3	117.3530	0.422	4	112.4418	120.914	5	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:1:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-1:O-1:	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(CHHS)(O)2	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(CHHS)(O)2	117.0900	0.000	1	117.0900	0.000	1	117.3530	0.422	4	112.4418	120.914	5	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCCH)(CCHH)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CCCH)(CCHH)	C(CHHS)(OC)(O)	110.2540	0.000	1	110.2540	0.000	1	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)(CC3)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CCHH)(CC3)	C(CHHS)(OC)(O)	114.5250	0.007	2	114.5250	0.000	2	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(OC)(O)	111.7700	0.493	3	111.7700	0.243	3	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(OH)(O)	112.6593	3.308	8	112.6593	10.945	8	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(OZr)(O)	C(COO)(SC)(H)2	S(CCHH)2	C(CHHS)(OZr)(O)	112.8080	4.547	2	112.8080	20.672	2	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	C(CHHS)(OC)(O)	114.3990	0.000	1	114.3990	0.000	1	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(OH)(O)	111.1543	0.954	4	111.1543	0.911	4	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(OSn)(O)	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(OSn)(O)	113.8070	0.000	1	113.8070	0.000	1	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[6a]HN)(CCHH)	C(CHHS)(OC)(O)	C(COO)(SC)(H)2	S(CC[6a]HN)(CCHH)	C(CHHS)(OC)(O)	116.4030	0.000	1	116.4030	0.000	1	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(COO)(SC)(H)2	S(CC[6a]HS)(CCHH)	C(CHHS)(OH)(O)	C(COO)(SC)(H)2	S(CC[6a]HS)(CCHH)	C(CHHS)(OH)(O)	115.4695	0.139	2	115.4695	0.019	2	112.8668	6.576	25	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:2:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:S-2:H-1:	C(CHS)(SC)(H)2	S(CCHH)(CHHN)	C(CHHS)(SC)(H)	C(CHS)(SC)(H)2	S(CCHH)(CHHN)	C(CHHS)(SC)(H)	117.2935	1.442	2	117.2935	2.079	2	117.2935	2.079	2	113.1947	7.546	27	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(CCH)(SC)(H)2	S(CCHH)2	C(CHHS)(CCH)(H)	C(CCH)(SC)(H)2	S(CCHH)2	C(CHHS)(CCH)(H)	112.5850	1.010	3	112.5850	1.020	3	113.3900	4.819	5	112.1755	5.875	8	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(CCH)(SC)(H)2	S(CCHH)2	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	S(CCHH)2	C(CHHS)(CHH)(H)	112.1100	0.000	1	112.1100	0.000	1	113.3900	4.819	5	112.1755	5.875	8	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(CCH)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	S(CC[6a]CH)(CCHH)	C(CHHS)(CHH)(H)	117.0850	0.000	1	117.0850	0.000	1	113.3900	4.819	5	112.1755	5.875	8	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:3:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:N-3:O-1:	C(CNO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(NHN)(O)	C(CNO)(SC)(H)2	S(CC[6a]HH)(CCHH)	C(CHHS)(NHN)(O)	110.1513	1.045	3	110.1513	1.091	3	110.1513	1.091	3	112.1755	5.875	8	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:C-4:O-1:	C(CCO)(SC)(H)2	S(CCHH)2	C(CHHS)2(O)	C(CCO)(SC)(H)2	S(CCHH)2	C(CHHS)2(O)	115.6590	0.423	2	115.6590	0.179	2	115.6590	0.179	2	115.9420	2.159	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:1:1:	4:4:	4:4:1:	C-3:S-2:H-1:H-1:	C-4:C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(SC)(H)2	S(CCHH)2	C(C[5]C[5]2Fe)(CHHS)(O)	C(CC[5]O)(SC)(H)2	S(CCHH)2	C(C[5]C[5]2Fe)(CHHS)(O)	116.2250	2.445	2	116.2250	5.979	2	116.2250	5.979	2	115.9420	2.159	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:2:2:1:	4:4:	4:3:1:	C-3:S-2:S-2:H-1:	C-4:C-4:	C-4:C-3:O-1:	C(CCO)(SC)2(H)	S(CCHS)(CH3)	C(CHSS)(CNO)(O)	C(CCO)(SC)2(H)	S(CCHS)(CH3)	C(CHSS)(CNO)(O)	107.2625	6.153	2	107.2625	37.854	2	107.2625	37.854	2	107.2625	37.854	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	3:2:4:	C-3:C-3:S-2:H-1:	C-4:C-4:	C[6a]-3:N-2:C-4:	C(CC[6a]N)(COO)(SC)(H)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	C(CC[6a]N)(COO)(SC)(H)	S(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	110.8360	1.317	2	110.8360	1.734	2	110.8360	1.734	2	110.8360	1.734	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	3:4:1:	C-3:C-3:S-2:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(C[6a]C[6a]2)(CCHS)(O)	108.2355	0.158	2	108.2355	0.025	2	108.2355	0.025	2	109.8267	7.608	3	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	3:4:1:	C-3:C-3:S-2:H-1:	C-4:C-4:	N-3:C-4:O-1:	C(CC[3]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(NC[6a]C)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(NC[6a]C)(CCHS)(O)	113.0090	0.000	1	113.0090	0.000	1	113.0090	0.000	1	109.8267	7.608	3	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	4:2:1:	C-3:C-3:S-2:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(CC[6a]N)(COO)(SC)(H)	S(CC[6a]HH)(CCCH)	C(CCHS)(OC)(O)	C(CC[6a]N)(COO)(SC)(H)	S(CC[6a]HH)(CCCH)	C(CCHS)(OC)(O)	111.4400	4.733	2	111.4400	22.405	2	111.4400	22.405	2	110.2065	10.145	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	4:2:1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	C(CC[6a]HS)(OC)(O)	109.9590	0.000	1	109.9590	0.000	1	108.9730	1.944	2	110.2065	10.145	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	4:2:1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	S(CC[6a]CH)(CCHH)	C(CC[6a]HS)(OC)(O)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	S(CC[6a]CH)(CCHH)	C(CC[6a]HS)(OC)(O)	107.9870	0.000	1	107.9870	0.000	1	108.9730	1.944	2	110.2065	10.145	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	4:3:1:	C-3:C-3:S-2:H-1:	C-4:C-4:	C-4:N-3:O-1:	C(CC[6a]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(CCHS)(NCC)(O)	C(CC[6a]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(CCHS)(NCC)(O)	112.7810	0.252	2	112.7810	0.063	2	112.7810	0.063	2	111.9743	1.984	3	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	4:3:1:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CCHH)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CCHH)	C(CC[6a]HS)(CC[6a]H)(H)	110.3610	0.000	1	110.3610	0.000	1	110.3610	0.000	1	111.9743	1.984	3	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:3:2:1:	4:4:	4:4:1:	C-3:C-3:S-2:H-1:	C-4:C-4:	C[3]-4:C-4:O-1:	C(CC[3]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(C[3]C[3]2H)(CCHS)(O)	C(CC[3]O)(CNO)(SC)(H)	S(CCCH)(CH3)	C(C[3]C[3]2H)(CCHS)(O)	109.4540	0.000	1	109.4540	0.000	1	109.4540	0.000	1	109.4540	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:4:2:1:	4:4:	3:4:1:	C-3:C-4:S-2:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:	C(CC[6a]O)(CCHH)(SC)(H)	S(CCCH)(CH3)	C(C[6a]C[6a]2)(CCHS)(O)	C(CC[6a]O)(CCHH)(SC)(H)	S(CCCH)(CH3)	C(C[6a]C[6a]2)(CCHS)(O)	108.7530	0.000	1	108.7530	0.000	1	108.7530	0.000	1	108.7530	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:4:2:1:	4:4:	4:4:1:	C-3:C-4:S-2:H-1:	C-4:C-4:	C[5]-4:C-4:O-1:	C(CC[5]O)(CH3)(SC)(H)	S(CCCH)(CH3)	C(C[5]C[5]2Fe)(CCHS)(O)	C(CC[5]O)(CH3)(SC)(H)	S(CCCH)(CH3)	C(C[5]C[5]2Fe)(CCHS)(O)	106.6860	0.000	1	106.6860	0.000	1	106.6860	0.000	1	106.6860	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:4:3:2:	4:1:	4:2:1:	C[6a]-3:C-4:C-3:S-2:	C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	S(CC[6a]CC)(H)	C(CC[6a]CS)(OC)(O)	C(C[6a]C[6a]2)(CCHH)(COO)(SH)	S(CC[6a]CC)(H)	C(CC[6a]CS)(OC)(O)	110.5030	0.000	1	110.5030	0.000	1	110.5030	0.000	1	110.5030	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	3:4:4:2:	4:4:	3:4:2:	C-3:C-4:C-4:S-2:	C-4:C-4:	C[6a]-3:C-4:N-2:	C(CC[6a]N)(CH3)2(SC)	S(CC3)2	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(CH3)2(SC)	S(CC3)2	C(C[6a]C[6a]2)(CCCS)(NN)	107.5330	0.000	1	107.5330	0.000	1	107.5330	0.000	1	107.5330	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:1:	4:1:1:	C-4:C-3:S-2:H-1:	C-4:H-1:	C-4:O-1:O-1:	C(CCHH)(COO)(SH)(H)	S(CCCH)(H)	C(CCHS)(O)2	C(CCHH)(COO)(SH)(H)	S(CCCH)(H)	C(CCHS)(O)2	108.8320	0.000	1	108.8320	0.000	1	108.8320	0.000	1	108.8320	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:1:	4:4:2:	C-4:C-3:S-2:H-1:	C-4:H-1:	C-4:C-4:N-2:	C(CH3)(CCN)(SH)(H)	S(CCCH)(H)	C(CCHS)(CH3)(NN)	C(CH3)(CCN)(SH)(H)	S(CCCH)(H)	C(CCHS)(CH3)(NN)	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	109.9440	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:3:	4:2:1:	C-4:C-3:S-2:F-1:	C-4:N-3:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(SN)(F)	S(CCCF)(NCC)	C(CCFS)(OC)(O)	C(CC[6a]HH)(COO)(SN)(F)	S(CCCF)(NCC)	C(CCFS)(OC)(O)	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:4:	3:4:1:	S-4:C-3:S-2:H-1:	C-4:C-4:	C[6a]-3:C-4:O-1:	C(SC[6a]OO)(CC[6a]O)(SC)(H)	S(CCHH)(CCHS)	C(C[6a]C[6a]2)(CHSS)(O)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	S(CCHH)(CCHS)	C(C[6a]C[6a]2)(CHSS)(O)	112.5120	0.000	1	112.5120	0.000	1	112.5120	0.000	1	112.5120	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:4:	4:2:1:	C-4:C-3:S-2:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(CCHH)(COO)(SC)(H)	S(CCCH)(CCHH)	C(CCHS)(OC)(O)	C(CCHH)(COO)(SC)(H)	S(CCCH)(CCHH)	C(CCHS)(OC)(O)	107.9917	1.861	3	107.9917	3.463	3	108.6852	4.233	4	108.6852	4.233	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:4:	4:2:1:	C-4:C-3:S-2:H-1:	C-4:C-4:	C-4:O-2:O-1:	C(CC[6a]HH)(COO)(SC)(H)	S(CCCH)(CF3)	C(CCHS)(OC)(O)	C(CC[6a]HH)(COO)(SC)(H)	S(CCCH)(CF3)	C(CCHS)(OC)(O)	110.7660	0.000	1	110.7660	0.000	1	108.6852	4.233	4	108.6852	4.233	4	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:4:	4:3:2:	C[6]-4:C-3:S-2:H-1:	C-4:C-4:	C-4:C-3:S-2:	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	S(CC[6]CH)(CCHH)	C(CC[6]HS)(CCC)(SC)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	S(CC[6]CH)(CCHH)	C(CC[6]HS)(CCC)(SC)	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:1:	4:4:	4:4:2:	C-4:C-3:S-2:H-1:	C-4:C-4:	C-4:C-4:N-2:	C(CCHH)(CCN)(SC)(H)	S(CCCH)(CH3)	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(SC)(H)	S(CCCH)(CH3)	C(CCHH)(CCHS)(NN)	109.4030	0.000	1	109.4030	0.000	1	109.4030	0.000	1	109.4030	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:2:2:	4:4:	4:2:1:	Si-4:C-3:O-2:S-2:	C-4:C-4:	C-4:O-2:O-1:	C(SiC[6a]2C)(COO)(OH)(SC)	S(CSiCO)(CCHH)	C(CSiOS)(OC)(O)	C(SiC[6a]2C)(COO)(OH)(SC)	S(CSiCO)(CCHH)	C(CSiOS)(OC)(O)	108.3880	0.000	1	108.3880	0.000	1	108.3880	0.000	1	108.3880	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:3:3:2:	4:4:	4:2:1:	C-4:C-3:N-3:S-2:	C-4:C-4:	C-4:O-2:O-1:	C(CCHO)(COO)(NCH)(SC)	S(CC[6a]HH)(CCCN)	C(CCNS)(OC)(O)	C(CCHO)(COO)(NCH)(SC)	S(CC[6a]HH)(CCCN)	C(CCNS)(OC)(O)	110.1170	0.000	1	110.1170	0.000	1	110.1170	0.000	1	110.1170	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:4:3:2:	4:2:	4:1:1:	C-4:C-4:C-3:S-2:	C-4:S-2:	C-4:H-1:H-1:	C(CHHN)(CH3)(CHH)(SS)	S(CC3)(SC)	C(CCCS)(H)2	C(CHHN)(CH3)(CHH)(SS)	S(CC3)(SC)	C(CCCS)(H)2	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:4:3:2:	4:2:	4:2:1:	C-4:C-4:C-3:S-2:	C-4:S-2:	C-4:N-2:H-1:	C(CH3)2(CHN)(SS)	S(CC3)(SC)	C(CCCS)(NC)(H)	C(CH3)2(CHN)(SS)	S(CC3)(SC)	C(CCCS)(NC)(H)	106.5765	0.235	2	106.5765	0.055	2	106.5765	0.055	2	106.5765	0.055	2	112.0209	15.426	119	112.0209	15.426	119
490	909	930	0:SP3_SP2_SP3	C	S	C	4:4:3:2:	4:2:	4:3:1:	C-4:C-4:C-3:S-2:	C-4:C-2:	C-4:N-3:O-1:	C(CCHH)(CH3)(CNO)(SC)	S(CC3)(CN)	C(CCCS)(NCC)(O)	C(CCHH)(CH3)(CNO)(SC)	S(CC3)(CN)	C(CCCS)(NCC)(O)	98.9356	0.000	1	98.9356	0.000	1	98.9356	0.000	1	98.9356	0.000	1	112.0209	15.426	119	112.0209	15.426	119
490	909	941	0:SP3_SP2_SP2	C	S	N	2:2:1:1:	3:4:	3:4:	S-2:N-2:H-1:H-1:	C[6a]-3:C-4:	C-3:C-4:	C(SC[6a])(NC)(H)2	S(C[6a]C[6a]2)(CHHN)	N(CC[5]S)(CHHS)	C(SC[6a])(NC)(H)2	S(C[6a]C[6a]2)(CHHN)	N(CC[5]S)(CHHS)	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:Cl-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(Cl)(H)2	S(C[6a]C[5,6a]C[6a])(CClHH)	H(CClHS)	C(SC[6a])(Cl)(H)2	S(C[6a]C[5,6a]C[6a])(CClHH)	H(CClHS)	108.6495	0.008	2	108.6495	0.000	2	108.6495	0.000	2	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:F-1:F-1:H-1:	C-3:C-4:	C-4:	C(SC)(F)2(H)	S(CC[6a]C)(CFFH)	H(CFFS)	C(SC)(F)2(H)	S(CC[6a]C)(CFFH)	H(CFFS)	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[3,5,5]O)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[3,5,5]O)(CH3)	H(CHHS)	107.8077	1.338	3	107.8077	1.790	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[5,6]O)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5,6]O)(CH3)	H(CHHS)	109.4446	0.150	5	109.4446	0.023	5	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[5]C[6])(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5]C[6])(CH3)	H(CHHS)	109.4720	0.014	2	109.4720	0.000	2	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[5]S)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5]S)(CH3)	H(CHHS)	109.4682	0.041	22	109.4682	0.002	22	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[5a]2)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5a]2)(CH3)	H(CHHS)	109.4693	0.020	3	109.4693	0.000	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[5a]C)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5a]C)(CH3)	H(CHHS)	109.4626	0.053	21	109.4626	0.003	21	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[5x3,5x5,20x6]S)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5x3,5x5,20x6]S)(CH3)	H(CHHS)	109.4659	0.030	15	109.4659	0.001	15	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6]C)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6]C)(CH3)	H(CHHS)	109.9507	3.794	3	109.9507	14.398	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6]N)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6]N)(CH3)	H(CHHS)	109.4704	0.027	8	109.4704	0.001	8	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6]O)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6]O)(CH3)	H(CHHS)	109.4809	0.039	17	109.4809	0.002	17	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6]S)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6]S)(CH3)	H(CHHS)	109.4766	0.028	5	109.4766	0.001	5	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6a]C)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]C)(CH3)	H(CHHS)	109.4594	0.040	15	109.4594	0.002	15	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6a]C[6])(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]C[6])(CH3)	H(CHHS)	109.5683	0.028	3	109.5683	0.001	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6a]N)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]N)(CH3)	H(CHHS)	109.4627	3.434	3	109.4627	11.795	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CC[6a]O)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]O)(CH3)	H(CHHS)	109.4785	0.028	2	109.4785	0.001	2	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CClO)(CH3)	H(CHHS)	C(SC)(H)3	S(CClO)(CH3)	H(CHHS)	108.5235	2.292	2	108.5235	5.252	2	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CN[5]S)(CH3)	H(CHHS)	C(SC)(H)3	S(CN[5]S)(CH3)	H(CHHS)	109.4598	0.029	6	109.4598	0.001	6	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CN[6]N)(CH3)	H(CHHS)	C(SC)(H)3	S(CN[6]N)(CH3)	H(CHHS)	109.5077	0.014	3	109.5077	0.000	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(COsC)(CH3)	H(CHHS)	C(SC)(H)3	S(COsC)(CH3)	H(CHHS)	109.4742	0.036	8	109.4742	0.001	8	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CPdN)(CH3)	H(CHHS)	C(SC)(H)3	S(CPdN)(CH3)	H(CHHS)	109.4150	0.050	3	109.4150	0.003	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CRuC)(CH3)	H(CHHS)	C(SC)(H)3	S(CRuC)(CH3)	H(CHHS)	109.3258	0.563	9	109.3258	0.317	9	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C-3:C-4:	C-4:	C(SC)(H)3	S(CSnC)(CH3)	H(CHHS)	C(SC)(H)3	S(CSnC)(CH3)	H(CHHS)	109.4957	0.019	3	109.4957	0.000	3	109.4280	0.467	161	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[3]-3:C-4:	C-4:	C(SC[3])(H)3	S(C[3]C[3]2)(CH3)	H(CHHS)	C(SC[3])(H)3	S(C[3]C[3]2)(CH3)	H(CHHS)	109.4807	0.029	11	109.4807	0.001	11	109.4807	0.001	11	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[3,5]N[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[3,5]N[5])(CH3)	H(CHHS)	109.4862	0.040	5	109.4862	0.002	5	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5,5]N[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5,5]N[5])(CH3)	H(CHHS)	109.4569	0.040	8	109.4569	0.002	8	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5,6a]C[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5,6a]C[5])(CH3)	H(CHHS)	109.4707	0.023	9	109.4707	0.001	9	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]2)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]2)(CH3)	H(CHHS)	109.8300	0.585	10	109.8300	0.342	10	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]N[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]N[5])(CH3)	H(CHHS)	109.5272	1.425	28	109.5272	2.031	28	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]S[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]S[5])(CH3)	H(CHHS)	109.4863	0.263	533	109.4863	0.069	533	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]N[5]2)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]N[5]2)(CH3)	H(CHHS)	109.4720	0.061	45	109.4720	0.004	45	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]N[5]O[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]N[5]O[5])(CH3)	H(CHHS)	109.4600	0.021	3	109.4600	0.000	3	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]N[5]S[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]N[5]S[5])(CH3)	H(CHHS)	109.4658	0.045	18	109.4658	0.002	18	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]S[5]2)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]S[5]2)(CH3)	H(CHHS)	109.4720	0.049	3	109.4720	0.002	3	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]Se[5]2)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]Se[5]2)(CH3)	H(CHHS)	109.5433	0.096	3	109.5433	0.009	3	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(H)3	S(C[5]Se[5]C[5])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]Se[5]C[5])(CH3)	H(CHHS)	109.4430	0.041	5	109.4430	0.002	5	109.4908	0.144	670	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a,6]C[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a,6]C[5a])(CH3)	H(CHHS)	109.4790	0.021	11	109.4790	0.000	11	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a,6]N[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a,6]N[5a])(CH3)	H(CHHS)	109.4833	0.041	13	109.4833	0.002	13	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a,6a]C[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a,6a]C[5a])(CH3)	H(CHHS)	109.3840	0.715	130	109.3840	0.511	130	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a,6a]N[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a,6a]N[5a])(CH3)	H(CHHS)	109.4416	0.039	5	109.4416	0.002	5	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a]2)(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a]2)(CH3)	H(CHHS)	109.4855	0.030	25	109.4855	0.001	25	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a]N[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a]N[5a])(CH3)	H(CHHS)	109.5777	1.574	53	109.5777	2.477	53	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a]O[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a]O[5a])(CH3)	H(CHHS)	109.4739	0.035	10	109.4739	0.001	10	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]C[5a]S[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]C[5a]S[5a])(CH3)	H(CHHS)	109.3807	0.430	43	109.3807	0.185	43	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]N[5a,6a]C[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]N[5a,6a]C[5a])(CH3)	H(CHHS)	109.4790	0.028	8	109.4790	0.001	8	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]N[5a]2)(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]N[5a]2)(CH3)	H(CHHS)	109.1572	1.677	77	109.1572	2.813	77	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(H)3	S(C[5a]N[5a]S[5a])(CH3)	H(CHHS)	C(SC[5a])(H)3	S(C[5a]N[5a]S[5a])(CH3)	H(CHHS)	109.4726	0.036	30	109.4726	0.001	30	109.3893	1.048	405	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[5a,6]2)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[5a,6]2)(CH3)	H(CHHS)	109.4720	0.007	2	109.4720	0.000	2	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6,6a]2)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6,6a]2)(CH3)	H(CHHS)	109.4657	0.060	3	109.4657	0.004	3	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]2)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]2)(CH3)	H(CHHS)	109.5752	0.833	24	109.5752	0.694	24	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]N[6])(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]N[6])(CH3)	H(CHHS)	109.4667	0.031	10	109.4667	0.001	10	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]O[6])(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]O[6])(CH3)	H(CHHS)	109.4523	0.020	3	109.4523	0.000	3	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]S[6])(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]S[6])(CH3)	H(CHHS)	108.4616	2.698	18	108.4616	7.281	18	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(H)3	S(C[6]N[6]2)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]N[6]2)(CH3)	H(CHHS)	109.4358	0.999	36	109.4358	0.998	36	109.2934	2.003	96	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[5,6a]C[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[5,6a]C[6a])(CH3)	H(CHHS)	109.4022	0.535	52	109.4022	0.287	52	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[5,6a]N[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[5,6a]N[6a])(CH3)	H(CHHS)	109.4670	0.020	6	109.4670	0.000	6	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[5a,6a]C[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[5a,6a]C[6a])(CH3)	H(CHHS)	109.4857	0.034	6	109.4857	0.001	6	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[5a,6a]N[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[5a,6a]N[6a])(CH3)	H(CHHS)	109.4660	0.303	51	109.4660	0.092	51	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6,6a]C[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6,6a]C[6a])(CH3)	H(CHHS)	109.4732	0.035	10	109.4732	0.001	10	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6a,6a]2)(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6a,6a]2)(CH3)	H(CHHS)	109.4885	0.029	11	109.4885	0.001	11	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6a,6a]C[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6a,6a]C[6a])(CH3)	H(CHHS)	109.4715	0.037	22	109.4715	0.001	22	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6a,6a]N[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6a,6a]N[6a])(CH3)	H(CHHS)	109.4615	0.029	13	109.4615	0.001	13	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6a]2)(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6a]2)(CH3)	H(CHHS)	109.4348	1.447	930	109.4348	2.094	930	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6a]N[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6a]N[6a])(CH3)	H(CHHS)	109.4561	0.467	87	109.4561	0.218	87	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]C[6a]S[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]C[6a]S[6a])(CH3)	H(CHHS)	107.7691	3.600	9	107.7691	12.960	9	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]N[5a,6a]N[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]N[5a,6a]N[6a])(CH3)	H(CHHS)	108.3267	3.046	3	108.3267	9.278	3	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]N[6a,6a]N[6a])(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]N[6a,6a]N[6a])(CH3)	H(CHHS)	109.4553	0.029	3	109.4553	0.001	3	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	3:4:	4:	S-2:H-1:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(H)3	S(C[6a]N[6a]2)(CH3)	H(CHHS)	C(SC[6a])(H)3	S(C[6a]N[6a]2)(CH3)	H(CHHS)	109.4326	0.840	275	109.4326	0.706	275	109.4250	1.576	1478	109.4313	1.105	2824	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:1:	4:	S-2:H-1:H-1:H-1:	C-4:O-1:	C-4:	C(SO)(H)3	S(CH3)(O)	H(CHHS)	C(SO)(H)3	S(CH3)(O)	H(CHHS)	109.4467	0.060	3	109.4467	0.004	3	109.4467	0.004	3	109.4467	0.004	3	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CCC)	H(CHHS)	C(SC)(H)3	S(CH3)(CCC)	H(CHHS)	109.2936	1.814	66	109.2936	3.290	66	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CCH)	H(CHHS)	C(SC)(H)3	S(CH3)(CCH)	H(CHHS)	109.2711	1.225	11	109.2711	1.500	11	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CCN)	H(CHHS)	C(SC)(H)3	S(CH3)(CCN)	H(CHHS)	108.8469	2.476	70	108.8469	6.128	70	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CCO)	H(CHHS)	C(SC)(H)3	S(CH3)(CCO)	H(CHHS)	110.9019	2.951	9	110.9019	8.708	9	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CCS)	H(CHHS)	C(SC)(H)3	S(CH3)(CCS)	H(CHHS)	109.2484	1.638	245	109.2484	2.681	245	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CNN)	H(CHHS)	C(SC)(H)3	S(CH3)(CNN)	H(CHHS)	109.4700	0.032	54	109.4700	0.001	54	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CNO)	H(CHHS)	C(SC)(H)3	S(CH3)(CNO)	H(CHHS)	108.4247	2.776	6	108.4247	7.704	6	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CNS)	H(CHHS)	C(SC)(H)3	S(CH3)(CNS)	H(CHHS)	109.3785	1.234	220	109.3785	1.522	220	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(COO)	H(CHHS)	C(SC)(H)3	S(CH3)(COO)	H(CHHS)	108.2114	1.552	18	108.2114	2.410	18	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(COS)	H(CHHS)	C(SC)(H)3	S(CH3)(COS)	H(CHHS)	109.3358	1.168	11	109.3358	1.364	11	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CPS)	H(CHHS)	C(SC)(H)3	S(CH3)(CPS)	H(CHHS)	109.4548	0.026	11	109.4548	0.001	11	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:1:1:1:	4:3:	4:	S-2:H-1:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(H)3	S(CH3)(CSS)	H(CHHS)	C(SC)(H)3	S(CH3)(CSS)	H(CHHS)	109.4798	0.092	11	109.4798	0.008	11	109.2658	2.557	732	109.2658	2.557	732	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:C-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	108.8710	0.052	2	108.8710	0.003	2	109.0550	0.050	5	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:C-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CN)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	109.1777	0.204	3	109.1777	0.042	3	109.0550	0.050	5	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:C-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CC)(H)2	S(C[6]C[6,6a]C[6])(CCHH)	H(CCHS)	C(SC[6])(CC)(H)2	S(C[6]C[6,6a]C[6])(CCHH)	H(CCHS)	109.5228	0.744	4	109.5228	0.553	4	109.5228	0.553	4	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CC)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	H(CCHS)	C(SC[6a])(CC)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	H(CCHS)	110.1895	0.013	2	110.1895	0.000	2	109.1208	0.711	6	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:C-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CC)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CC)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.5865	0.207	4	108.5865	0.043	4	109.1208	0.711	6	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:N-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(NC)(H)2	S(C[6a]C[6a]2)(CHHN)	H(CHNS)	C(SC[6a])(NC)(H)2	S(C[6a]C[6a]2)(CHHN)	H(CHNS)	108.9020	0.007	2	108.9020	0.000	2	108.9020	0.000	2	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:O-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(OC)(H)2	S(C[6a]N[6a]2)(CHHO)	H(CHOS)	C(SC[6a])(OC)(H)2	S(C[6a]N[6a]2)(CHHO)	H(CHOS)	105.9230	2.509	2	105.9230	6.294	2	105.9230	6.294	2	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(SC)2(H)2	S(CC[6a]S)(CHHS)	H(CHSS)	C(SC)2(H)2	S(CC[6a]S)(CHHS)	H(CHSS)	108.0350	0.057	2	108.0350	0.003	2	108.0817	0.002	6	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(SC)2(H)2	S(CN[6]S)(CHHS)	H(CHSS)	C(SC)2(H)2	S(CN[6]S)(CHHS)	H(CHSS)	108.1050	0.021	4	108.1050	0.000	4	108.0817	0.002	6	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])2(H)2	S(C[5]N[5]2)(CHHS)	H(CHSS)	C(SC[5])2(H)2	S(C[5]N[5]2)(CHHS)	H(CHSS)	107.9687	3.223	14	107.9687	10.390	14	107.9687	10.390	14	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(SC[6a])(H)2	S(C[5a]N[5a]O[5a])(CHHS)	H(CHSS)	C(SC[5a])(SC[6a])(H)2	S(C[5a]N[5a]O[5a])(CHHS)	H(CHSS)	110.0740	0.006	2	110.0740	0.000	2	108.5633	0.685	10	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])2(H)2	S(C[5a]N[5a]S[5a])(CHHS)	H(CHSS)	C(SC[5a])2(H)2	S(C[5a]N[5a]S[5a])(CHHS)	H(CHSS)	108.1856	0.257	8	108.1856	0.066	8	108.5633	0.685	10	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])2(H)2	S(C[6]C[6]2)(CHHS)	H(CHSS)	C(SC[6])2(H)2	S(C[6]C[6]2)(CHHS)	H(CHSS)	109.2403	3.623	4	109.2403	13.124	4	108.9512	3.306	14	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])2(H)2	S(C[6]C[6]N[6])(CHHS)	H(CHSS)	C(SC[6])2(H)2	S(C[6]C[6]N[6])(CHHS)	H(CHSS)	109.4880	0.014	2	109.4880	0.000	2	108.9512	3.306	14	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6a])(SC[6])(H)2	S(C[6]C[6]2)(CHHS)	H(CHSS)	C(SC[6a])(SC[6])(H)2	S(C[6]C[6]2)(CHHS)	H(CHSS)	108.8050	0.575	6	108.8050	0.331	6	108.9512	3.306	14	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6a])(SC[6])(H)2	S(C[6]C[6]N[6])(CHHS)	H(CHSS)	C(SC[6a])(SC[6])(H)2	S(C[6]C[6]N[6])(CHHS)	H(CHSS)	108.2750	0.008	2	108.2750	0.000	2	108.9512	3.306	14	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[5a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	C(SC[5a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	110.0490	0.020	2	110.0490	0.000	2	108.7778	1.511	35	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a,6a]C[6a])(CHHS)	H(CHSS)	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a,6a]C[6a])(CHHS)	H(CHSS)	109.8240	0.013	2	109.8240	0.000	2	108.7778	1.511	35	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	107.3263	2.058	6	107.3263	4.237	6	108.7778	1.511	35	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]N[6a])(CHHS)	H(CHSS)	C(SC[6a])(SC[6])(H)2	S(C[6a]C[6a]N[6a])(CHHS)	H(CHSS)	108.3275	0.045	2	108.3275	0.002	2	108.7778	1.511	35	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])2(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	C(SC[6a])2(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	109.0570	0.696	21	109.0570	0.484	21	108.7778	1.511	35	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	3:4:	4:	S-2:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])2(H)2	S(C[6a]N[6a]2)(CHHS)	H(CHSS)	C(SC[6a])2(H)2	S(C[6a]N[6a]2)(CHHS)	H(CHSS)	108.3345	0.005	2	108.3345	0.000	2	108.7778	1.511	35	108.6323	2.864	98	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	4:2:	4:	S-2:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(SC)(SS)(H)2	S(CHHS)(SC)	H(CHSS)	C(SC)(SS)(H)2	S(CHHS)(SC)	H(CHSS)	110.1270	0.045	2	110.1270	0.002	2	110.1270	0.002	2	110.1270	0.002	2	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	4:3:	4:	S-2:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(SC)(SS)(H)2	S(CHHS)(CNS)	H(CHSS)	C(SC)(SS)(H)2	S(CHHS)(CNS)	H(CHSS)	110.1540	0.017	2	110.1540	0.000	2	108.7845	0.824	8	108.7845	0.824	8	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	4:3:	4:	S-2:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(SC)2(H)2	S(CHHS)(CCS)	H(CHSS)	C(SC)2(H)2	S(CHHS)(CCS)	H(CHSS)	108.8315	0.026	2	108.8315	0.001	2	108.7845	0.824	8	108.7845	0.824	8	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:2:1:1:	4:3:	4:	S-2:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(SC)2(H)2	S(CHHS)(CNS)	H(CHSS)	C(SC)2(H)2	S(CHHS)(CNS)	H(CHSS)	108.0763	0.028	4	108.0763	0.001	4	108.7845	0.824	8	108.7845	0.824	8	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCH)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	C(SC[5])(CCH)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	108.7540	0.041	2	108.7540	0.002	2	108.3609	5.037	16	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CNO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CNO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	106.8972	4.530	4	106.8972	20.522	4	108.3609	5.037	16	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(COO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(COO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	108.3863	0.139	4	108.3863	0.019	4	108.3609	5.037	16	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	C(SC[5])(COO)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	109.1888	0.433	6	109.1888	0.187	6	108.3609	5.037	16	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCC)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCC)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	H(CCHS)	109.1280	0.000	1	109.1280	0.000	1	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCH)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CCH)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.1624	0.162	7	109.1624	0.026	7	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	108.8915	0.037	2	108.8915	0.001	2	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	108.4750	0.000	1	108.4750	0.000	1	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	108.9043	0.079	3	108.9043	0.006	3	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CNO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	C(SC[5a])(CNO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	109.5135	0.066	2	109.5135	0.004	2	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.3502	1.354	14	109.3502	1.834	14	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	109.2480	0.031	2	109.2480	0.001	2	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CNO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	109.2957	1.153	15	109.2957	1.330	15	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	107.6273	0.865	4	107.6273	0.749	4	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(COO)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	109.9605	0.008	2	109.9605	0.000	2	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.1718	1.240	30	109.1718	1.538	30	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	109.3042	0.589	10	109.3042	0.347	10	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(COO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	108.9567	1.163	4	108.9567	1.353	4	109.1603	1.141	97	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCC)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	C(SC[6])(CCC)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	108.1155	0.022	2	108.1155	0.000	2	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCC)(H)2	S(C[6]N[6]2)(CCHH)	H(CCHS)	C(SC[6])(CCC)(H)2	S(C[6]N[6]2)(CCHH)	H(CCHS)	109.8663	0.103	7	109.8663	0.011	7	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCH)(H)2	S(C[6]N[6]2)(CCHH)	H(CCHS)	C(SC[6])(CCH)(H)2	S(C[6]N[6]2)(CCHH)	H(CCHS)	108.0890	0.040	2	108.0890	0.002	2	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCH)(H)2	S(C[6]N[6]S[6])(CCHH)	H(CCHS)	C(SC[6])(CCH)(H)2	S(C[6]N[6]S[6])(CCHH)	H(CCHS)	108.8250	0.010	2	108.8250	0.000	2	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCO)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	C(SC[6])(CCO)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	108.6794	0.219	7	108.6794	0.048	7	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(COO)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	C(SC[6])(COO)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	109.8992	0.961	10	109.8992	0.924	10	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	C(SC[6])(COO)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	110.2730	0.153	6	110.2730	0.023	6	109.4586	0.808	36	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCC)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCC)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.3467	0.244	6	109.3467	0.060	6	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.7288	0.354	4	109.7288	0.125	4	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	C(SC[6a])(CCH)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	110.2530	0.058	3	110.2530	0.003	3	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCH)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCH)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.8470	0.082	2	108.8470	0.007	2	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.0480	2.201	2	108.0480	4.842	2	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.3510	1.966	5	109.3510	3.864	5	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(CNO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	107.6784	2.071	5	107.6784	4.288	5	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CNO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CNO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.9440	0.442	25	108.9440	0.196	25	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.0405	1.317	38	109.0405	1.734	38	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	108.7374	1.721	8	108.7374	2.963	8	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	C(SC[6a])(COO)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	108.3840	0.028	2	108.3840	0.001	2	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:1:1:	3:4:	4:	S-2:C-3:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(COO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.9516	0.814	10	108.9516	0.663	10	108.9819	1.412	110	109.0766	1.482	259	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:3:2:1:	3:4:	4:	S-2:C-3:O-2:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CNO)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	H(CCOS)	C(SC[6a])(CNO)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	H(CCOS)	107.0940	0.000	1	107.0940	0.000	1	107.0940	0.000	1	107.0940	0.000	1	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[3]-3:C-4:	C-4:	C(SC[3])(CCHH)(H)2	S(C[3]C[3]2)(CCHH)	H(CCHS)	C(SC[3])(CCHH)(H)2	S(C[3]C[3]2)(CCHH)	H(CCHS)	109.0252	0.050	4	109.0252	0.003	4	109.0252	0.003	4	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6]C[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6]C[5])(CCHH)	H(CCHS)	108.8520	0.016	2	108.8520	0.000	2	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6a]N[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6a]N[5])(CCHH)	H(CCHS)	109.6063	0.667	4	109.6063	0.445	4	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5]2)(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5]2)(CCHH)	H(CCHS)	108.2990	1.659	4	108.2990	2.752	4	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5]N[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5]N[5])(CCHH)	H(CCHS)	109.0203	0.393	8	109.0203	0.154	8	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	108.5445	1.029	215	108.5445	1.059	215	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	108.9889	1.558	14	108.9889	2.428	14	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]N[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]N[5]S[5])(CCHH)	H(CCHS)	109.6047	1.145	3	109.6047	1.310	3	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]Se[5]C[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]Se[5]C[5])(CCHH)	H(CCHS)	109.3790	0.763	4	109.3790	0.582	4	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CCHO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	109.7430	0.547	22	109.7430	0.300	22	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CH3)(H)2	S(C[5]C[5]2)(CCHH)	H(CCHS)	C(SC[5])(CH3)(H)2	S(C[5]C[5]2)(CCHH)	H(CCHS)	110.0369	0.168	9	110.0369	0.028	9	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CH3)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CH3)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	109.0278	1.243	58	109.0278	1.545	58	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CH3)(H)2	S(C[5]N[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CH3)(H)2	S(C[5]N[5]S[5])(CCHH)	H(CCHS)	108.6937	0.028	3	108.6937	0.001	3	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHN)(H)2	S(C[5]C[5]2)(CCHH)	H(CCHS)	C(SC[5])(CHHN)(H)2	S(C[5]C[5]2)(CCHH)	H(CCHS)	109.9286	0.209	14	109.9286	0.044	14	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHN)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	C(SC[5])(CHHN)(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	109.4250	0.996	5	109.4250	0.992	5	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CHHO)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	108.6611	1.079	47	108.6611	1.165	47	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHS)(H)2	S(C[5]C[5,6a]C[4,5])(CCHH)	H(CCHS)	C(SC[5])(CHHS)(H)2	S(C[5]C[5,6a]C[4,5])(CCHH)	H(CCHS)	108.3610	0.021	2	108.3610	0.000	2	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CHHS)(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	109.0552	0.285	12	109.0552	0.081	12	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHS)(H)2	S(C[5]N[5]S[5])(CCHH)	H(CCHS)	C(SC[5])(CHHS)(H)2	S(C[5]N[5]S[5])(CCHH)	H(CCHS)	109.2820	0.010	2	109.2820	0.000	2	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CHHS)(H)2	S(C[5]Se[5]N[5])(CCHH)	H(CCHS)	C(SC[5])(CHHS)(H)2	S(C[5]Se[5]N[5])(CCHH)	H(CCHS)	108.5370	2.849	6	108.5370	8.118	6	108.8329	1.265	434	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CC3)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CC3)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	107.7947	0.209	4	107.7947	0.044	4	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(H)2	S(C[5a]C[5a,6]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCHH)(H)2	S(C[5a]C[5a,6]S[5a])(CCHH)	H(CCHS)	108.5540	0.007	2	108.5540	0.000	2	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(H)2	S(C[5a]C[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CCHH)(H)2	S(C[5a]C[5a]2)(CCHH)	H(CCHS)	108.5296	0.608	17	108.5296	0.370	17	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCHH)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	108.7428	0.421	52	108.7428	0.177	52	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(H)2	S(C[5a]N[5a,5a]C[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCHH)(H)2	S(C[5a]N[5a,5a]C[5a])(CCHH)	H(CCHS)	110.0395	0.013	2	110.0395	0.000	2	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CCHH)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	108.4085	1.365	31	108.4085	1.863	31	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCHH)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	107.7317	2.813	6	107.7317	7.914	6	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CCHO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	108.6465	0.185	2	108.6465	0.034	2	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CF3)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	H(CCHS)	C(SC[5a])(CF3)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	H(CCHS)	108.5470	0.000	1	108.5470	0.000	1	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	H(CCHS)	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a,6a]C[5a])(CCHH)	H(CCHS)	108.9244	0.174	10	108.9244	0.030	10	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a]2)(CCHH)	H(CCHS)	108.5755	0.022	2	108.5755	0.000	2	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a]N[5a])(CCHH)	H(CCHS)	110.2407	0.134	4	110.2407	0.018	4	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CH3)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	109.9153	0.197	3	109.9153	0.039	3	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CH3)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CH3)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	109.2470	0.447	3	109.2470	0.200	3	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHN)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CHHN)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	108.6002	0.191	5	108.6002	0.037	5	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHN)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CHHN)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.7300	0.007	2	109.7300	0.000	2	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHO)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CHHO)(H)2	S(C[5a]C[5a]S[5a])(CCHH)	H(CCHS)	109.8037	0.818	4	109.8037	0.669	4	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHO)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CHHO)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.1492	0.230	12	109.1492	0.053	12	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CHHO)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	108.8752	0.427	10	108.8752	0.183	10	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.3413	0.208	9	109.3413	0.043	9	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CHHS)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	108.9976	0.296	12	108.9976	0.087	12	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CSiHH)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	C(SC[5a])(CSiHH)(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	109.3630	0.000	1	109.3630	0.000	1	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CSiHH)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(SC[5a])(CSiHH)(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	110.0510	0.000	1	110.0510	0.000	1	108.8072	0.839	195	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	107.0683	4.112	6	107.0683	16.905	6	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	109.4025	0.531	6	109.4025	0.282	6	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6]S[6])(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6]S[6])(CCHH)	H(CCHS)	109.7255	0.081	2	109.7255	0.007	2	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	107.5190	2.909	10	107.5190	8.464	10	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	108.9406	0.055	5	108.9406	0.003	5	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]N[6]S[6])(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]N[6]S[6])(CCHH)	H(CCHS)	108.8325	0.042	2	108.8325	0.002	2	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CHHS)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	C(SC[6])(CHHS)(H)2	S(C[6]C[6]2)(CCHH)	H(CCHS)	109.1530	0.178	4	109.1530	0.032	4	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CHHS)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	C(SC[6])(CHHS)(H)2	S(C[6]C[6]N[6])(CCHH)	H(CCHS)	109.3620	0.076	2	109.3620	0.006	2	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CHHS)(H)2	S(C[6]N[6]2)(CCHH)	H(CCHS)	C(SC[6])(CHHS)(H)2	S(C[6]N[6]2)(CCHH)	H(CCHS)	108.6520	0.008	2	108.6520	0.000	2	108.4224	5.164	39	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CBHH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CBHH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	110.2965	0.011	2	110.2965	0.000	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CC3)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CC3)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.2897	0.849	7	108.2897	0.720	7	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCCH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCCH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.9256	0.382	5	108.9256	0.146	5	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCCO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCCO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	107.9570	0.044	2	107.9570	0.002	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	H(CCHS)	107.8945	0.021	2	107.8945	0.000	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	H(CCHS)	110.0113	0.021	3	110.0113	0.000	3	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a,6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a,6a]2)(CCHH)	H(CCHS)	108.6310	0.004	2	108.6310	0.000	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	H(CCHS)	109.2019	0.819	19	109.2019	0.671	19	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.4582	0.889	68	109.4582	0.791	68	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	109.0666	0.379	5	109.0666	0.143	5	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	109.6500	0.000	1	109.6500	0.000	1	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCHH)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.9431	2.421	17	108.9431	5.863	17	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHN)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCHN)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.7069	0.131	7	108.7069	0.017	7	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CCHO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	109.0490	0.000	1	109.0490	0.000	1	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CF3)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CF3)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.5503	0.056	3	108.5503	0.003	3	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CFeHH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CFeHH)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	110.2465	0.074	2	110.2465	0.006	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	H(CCHS)	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	H(CCHS)	109.8252	0.617	15	109.8252	0.381	15	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	110.5352	1.425	4	110.5352	2.032	4	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	107.5042	2.953	4	107.5042	8.719	4	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]O[6a])(CCHH)	H(CCHS)	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]O[6a])(CCHH)	H(CCHS)	108.5530	0.020	2	108.5530	0.000	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	C(SC[6a])(CH3)(H)2	S(C[6a]C[6a]S[6a])(CCHH)	H(CCHS)	110.3254	0.133	5	110.3254	0.018	5	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CH3)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	109.3248	0.732	10	109.3248	0.535	10	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHN)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHN)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.7230	0.661	32	109.7230	0.437	32	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHN)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(CHHN)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	108.9490	0.608	5	108.9490	0.370	5	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHN)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHN)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	109.5563	0.684	10	109.5563	0.468	10	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHO)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	H(CCHS)	C(SC[6a])(CHHO)(H)2	S(C[6a]C[6,6a]C[6a])(CCHH)	H(CCHS)	109.1163	0.017	3	109.1163	0.000	3	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHO)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.0217	0.247	6	109.0217	0.061	6	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHO)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.3875	0.006	2	108.3875	0.000	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHP)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHP)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.4231	0.835	21	109.4231	0.697	21	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.1730	1.162	32	109.1730	1.350	32	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(SC[6a])(CHHS)(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	108.6850	0.502	4	108.6850	0.252	4	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHHS)(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	109.8942	0.674	8	109.8942	0.455	8	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:C-4:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CHOP)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(SC[6a])(CHOP)(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.8535	0.015	2	109.8535	0.000	2	109.3236	1.164	311	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:Si-4:H-1:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(SiC3)(H)2	S(C[5]N[5]S[5])(CSiHH)	H(CSiHS)	C(SC[5])(SiC3)(H)2	S(C[5]N[5]S[5])(CSiHH)	H(CSiHS)	109.8505	0.009	2	109.8505	0.000	2	109.8505	0.000	2	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:1:1:	3:4:	4:	S-2:Si-4:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(SiC3)(H)2	S(C[5a]C[5a]S[5a])(CSiHH)	H(CSiHS)	C(SC[5a])(SiC3)(H)2	S(C[5a]C[5a]S[5a])(CSiHH)	H(CSiHS)	108.3970	0.132	3	108.3970	0.017	3	108.3970	0.017	3	108.9676	1.352	988	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:2:1:	3:4:	4:	S-2:C-4:O-2:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHO)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	H(CCOS)	C(SC[6a])(CCHO)(OC)(H)	S(C[6a]C[6a]2)(CCHO)	H(CCOS)	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	107.7030	0.000	1	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(COO)(H)	S(C[5]N[5]2)(CCCH)	H(CCCS)	C(SC[5])(CCHH)(COO)(H)	S(C[5]N[5]2)(CCCH)	H(CCCS)	107.8580	0.000	1	107.8580	0.000	1	107.8580	0.000	1	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(CCC)(H)	S(C[5a]N[5a]2)(CCCH)	H(CCCS)	C(SC[5a])(CCHH)(CCC)(H)	S(C[5a]N[5a]2)(CCCH)	H(CCCS)	106.6920	0.000	1	106.6920	0.000	1	107.8260	2.572	2	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CCHH)(COO)(H)	S(C[5a]N[5a]2)(CCCH)	H(CCCS)	C(SC[5a])(CCHH)(COO)(H)	S(C[5a]N[5a]2)(CCCH)	H(CCCS)	108.9600	0.000	1	108.9600	0.000	1	107.8260	2.572	2	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(CCH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCHH)(CCH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.1280	0.000	1	109.1280	0.000	1	108.9530	0.609	9	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCHH)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.7450	0.000	1	108.7450	0.000	1	108.9530	0.609	9	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHS)(COO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCHS)(COO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	107.9350	0.000	1	107.9350	0.000	1	108.9530	0.609	9	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(CCO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CH3)(CCO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.1840	1.105	3	109.1840	1.221	3	108.9530	0.609	9	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CH3)(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.0723	0.747	3	109.0723	0.558	3	108.9530	0.609	9	108.6739	0.932	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(CCHH)(CH3)(H)	S(C[5]C[5]S[5])(CCCH)	H(CCCS)	C(SC[5])(CCHH)(CH3)(H)	S(C[5]C[5]S[5])(CCCH)	H(CCCS)	107.6270	1.351	6	107.6270	1.826	6	107.6270	1.826	6	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[5a]-3:C-4:	C-4:	C(SC[5a])(CH3)2(H)	S(C[5a]C[5a,6a]C[5a])(CCCH)	H(CCCS)	C(SC[5a])(CH3)2(H)	S(C[5a]C[5a,6a]C[5a])(CCCH)	H(CCCS)	107.5490	1.045	4	107.5490	1.092	4	107.5490	1.092	4	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CH3)2(H)	S(C[6]C[6]2)(CCCH)	H(CCCS)	C(SC[6])(CH3)2(H)	S(C[6]C[6]2)(CCCH)	H(CCCS)	109.3465	0.299	12	109.3465	0.089	12	109.3523	0.082	13	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6]-3:C-4:	C-4:	C(SC[6])(CH3)2(H)	S(C[6]N[6]2)(CCCH)	H(CCCS)	C(SC[6])(CH3)2(H)	S(C[6]N[6]2)(CCCH)	H(CCCS)	109.4220	0.000	1	109.4220	0.000	1	109.3523	0.082	13	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCCH)(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCCH)(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	105.5805	1.238	2	105.5805	1.533	2	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)(CCHN)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCHH)(CCHN)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	107.2410	0.000	1	107.2410	0.000	1	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHH)2(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCHH)2(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.8310	0.000	1	108.8310	0.000	1	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCHN)(CHOP)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCHN)(CHOP)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.4900	0.000	1	108.4900	0.000	1	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CCo2C)(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CCo2C)(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.3040	0.000	1	109.3040	0.000	1	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)2(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(SC[6a])(CH3)2(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.8895	0.656	22	108.8895	0.431	22	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a])(CH3)2(H)	S(C[6a]C[6a]N[6a])(CCCH)	H(CCCS)	C(SC[6a])(CH3)2(H)	S(C[6a]C[6a]N[6a])(CCCH)	H(CCCS)	108.4020	0.197	2	108.4020	0.039	2	108.5800	1.144	30	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	2:4:4:1:	3:4:	4:	S-2:P-4:P-4:H-1:	C[5]-3:C-4:	C-4:	C(SC[5])(PO3)2(H)	S(C[5]N[5]S[5])(CHPP)	H(CPPS)	C(SC[5])(PO3)2(H)	S(C[5]N[5]S[5])(CHPP)	H(CPPS)	107.9990	0.000	1	107.9990	0.000	1	107.9990	0.000	1	108.5729	1.214	54	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCH)(SC)(H)2	S(CN[5]S)(CCHH)	H(CCHS)	C(CCH)(SC)(H)2	S(CN[5]S)(CCHH)	H(CCHS)	109.1765	0.030	2	109.1765	0.001	2	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCO)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	C(CCO)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	108.3220	0.000	1	108.3220	0.000	1	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CC[6a]O)(SC)(H)2	S(CN[5]S)(CCHH)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CN[5]S)(CCHH)	H(CCHS)	108.4042	0.040	6	108.4042	0.002	6	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CC[6a]O)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	108.9688	0.720	6	108.9688	0.519	6	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CNO)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	C(CNO)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	108.6792	0.068	4	108.6792	0.005	4	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[6a]C)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[6a]C)(CCHH)	H(CCHS)	109.9895	0.124	4	109.9895	0.015	4	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[6a]S)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[6a]S)(CCHH)	H(CCHS)	108.4130	0.000	1	108.4130	0.000	1	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(COO)(SC)(H)2	S(CN[5]S)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CN[5]S)(CCHH)	H(CCHS)	108.5665	0.015	2	108.5665	0.000	2	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	108.3771	0.256	10	108.3771	0.065	10	108.7474	0.358	36	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(CC[6a]O)(SC[5])(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	C(CC[6a]O)(SC[5])(H)2	S(C[5]N[5]2)(CCHH)	H(CCHS)	108.5270	0.230	4	108.5270	0.053	4	108.5270	0.053	4	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CC[5a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(CC[5a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	108.5390	0.000	1	108.5390	0.000	1	109.5230	0.490	26	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]C[5a]2)(CCHH)	H(CCHS)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]C[5a]2)(CCHH)	H(CCHS)	109.8150	0.027	3	109.8150	0.001	3	109.5230	0.490	26	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	109.0449	0.420	8	109.0449	0.176	8	109.5230	0.490	26	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]O[5a])(CCHH)	H(CCHS)	109.9424	0.860	8	109.9424	0.740	8	109.5230	0.490	26	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(CC[6a]O)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	109.3930	0.488	4	109.3930	0.238	4	109.5230	0.490	26	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CN[6]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	C(CN[6]O)(SC[5a])(H)2	S(C[5a]N[5a]2)(CCHH)	H(CCHS)	110.0720	0.045	2	110.0720	0.002	2	109.5230	0.490	26	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.0543	0.456	17	109.0543	0.208	17	109.2531	0.433	43	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[5a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(CC[5a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.9214	0.068	7	108.9214	0.005	7	109.2531	0.433	43	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	H(CCHS)	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[5a,6a]N[6a])(CCHH)	H(CCHS)	110.1211	0.147	9	110.1211	0.022	9	109.2531	0.433	43	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[6a,6a]N[6a])(CCHH)	H(CCHS)	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]C[6a,6a]N[6a])(CCHH)	H(CCHS)	108.3725	0.258	4	108.3725	0.067	4	109.2531	0.433	43	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(CC[6a]O)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	108.5730	0.010	2	108.5730	0.000	2	109.2531	0.433	43	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CN[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.9458	0.313	4	109.9458	0.098	4	109.2531	0.433	43	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[5]N[5]2)(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]N[5]2)(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[5]HH)	H(CC[5]HS)	108.9900	0.024	2	108.9900	0.001	2	108.9900	0.001	2	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5]-3:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[5]C[5]N[5])(SC[6])(H)2	S(C[6]C[6]N[6])(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]N[5])(SC[6])(H)2	S(C[6]C[6]N[6])(CC[5]HH)	H(CC[5]HS)	109.0580	0.028	2	109.0580	0.001	2	109.0580	0.001	2	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]N[5])(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]N[5])(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5]HH)	H(CC[5]HS)	108.9695	0.173	4	108.9695	0.030	4	108.9512	0.019	6	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]N[5]O[5])(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]N[5]O[5])(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[5]HH)	H(CC[5]HS)	108.9145	0.046	2	108.9145	0.002	2	108.9512	0.019	6	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC[5])(H)2	S(C[5]N[5]2)(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SC[5])(H)2	S(C[5]N[5]2)(CC[5a]HH)	H(CC[5a]HS)	108.6180	0.014	2	108.6180	0.000	2	108.6180	0.000	2	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[5a]HH)	H(CC[5a]HS)	109.4470	0.000	1	109.4470	0.000	1	108.8711	0.158	14	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[5a]HH)	H(CC[5a]HS)	108.8268	0.376	13	108.8268	0.142	13	108.8711	0.158	14	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC[6])(H)2	S(C[6]N[6]2)(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]S[5a])(SC[6])(H)2	S(C[6]N[6]2)(CC[5a]HH)	H(CC[5a]HS)	108.7880	0.004	2	108.7880	0.000	2	108.7880	0.000	2	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5a]HH)	H(CC[5a]HS)	109.7613	0.584	6	109.7613	0.341	6	109.6343	0.190	17	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5a]HH)	H(CC[5a]HS)	109.3939	0.171	7	109.3939	0.029	7	109.6343	0.190	17	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5a]HH)	H(CC[5a]HS)	110.1925	0.016	2	110.1925	0.000	2	109.6343	0.190	17	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]N[5a]2)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5a]HH)	H(CC[5a]HS)	C(C[5a]N[5a]2)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5a]HH)	H(CC[5a]HS)	109.5365	0.110	2	109.5365	0.012	2	109.6343	0.190	17	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6]C[6]N[6])(SC[5])(H)2	S(C[5]C[5]S[5])(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC[5])(H)2	S(C[5]C[5]S[5])(CC[6]HH)	H(CC[6]HS)	108.9190	0.688	4	108.9190	0.473	4	106.8796	39.542	10	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6]C[6]N[6])(SC[5])(H)2	S(C[5]N[5]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC[5])(H)2	S(C[5]N[5]2)(CC[6]HH)	H(CC[6]HS)	105.5199	8.084	6	105.5199	65.346	6	106.8796	39.542	10	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6]C[6]2)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]2)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6]HH)	H(CC[6]HS)	109.0745	0.009	2	109.0745	0.000	2	108.0250	14.455	8	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6]C[6]N[6])(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[6]HH)	H(CC[6]HS)	105.6063	9.224	2	105.6063	85.091	2	108.0250	14.455	8	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6]C[6]N[6])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6]HH)	H(CC[6]HS)	108.7095	0.323	4	108.7095	0.105	4	108.0250	14.455	8	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	109.9100	0.023	2	109.9100	0.001	2	108.2573	1.246	14	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]2)(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]2)(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6]HH)	H(CC[6]HS)	108.6402	0.211	6	108.6402	0.044	6	108.2573	1.246	14	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]N[6])(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	107.3235	0.939	6	107.3235	0.881	6	108.2573	1.246	14	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]C[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]C[5])(CC[6a]HH)	H(CC[6a]HS)	110.6965	0.016	2	110.6965	0.000	2	110.6965	0.000	2	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6,6a]C[6a])(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6,6a]C[6a])(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	108.6675	0.004	2	108.6675	0.000	2	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	108.4942	0.399	6	108.4942	0.159	6	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	109.1943	0.738	45	109.1943	0.544	45	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]N[5]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]N[5]2)(CC[6a]HH)	H(CC[6a]HS)	109.3869	0.611	15	109.3869	0.374	15	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	108.6490	2.799	20	108.6490	7.832	20	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[5])(H)2	S(C[5]C[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	S(C[5]C[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	109.0888	0.962	6	109.0888	0.926	6	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[5])(H)2	S(C[5]N[5]S[5])(CC[6a]HH)	H(CC[6a]HS)	109.6340	0.000	1	109.6340	0.000	1	109.0526	2.040	95	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	107.9273	0.199	4	107.9273	0.040	4	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	H(CC[6a]HS)	108.7370	0.014	2	108.7370	0.000	2	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	H(CC[6a]HS)	110.1000	0.016	2	110.1000	0.000	2	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a]N[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a]N[5a])(CC[6a]HH)	H(CC[6a]HS)	109.0184	0.843	8	109.0184	0.711	8	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]C[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	111.0120	0.021	2	111.0120	0.000	2	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	H(CC[6a]HS)	108.9830	0.000	1	108.9830	0.000	1	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[6a]HH)	H(CC[6a]HS)	109.2717	1.217	64	109.2717	1.482	64	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a]O[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a]O[5a])(CC[6a]HH)	H(CC[6a]HS)	108.7723	1.792	23	108.7723	3.210	23	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	109.0391	0.790	47	109.0391	0.624	47	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[6a]HH)	H(CC[6a]HS)	109.6574	0.399	15	109.6574	0.159	15	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CC[6a]HH)	H(CC[6a]HS)	109.6085	0.036	2	109.6085	0.001	2	109.1565	1.328	170	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]2)(CC[6a]HH)	H(CC[6a]HS)	109.1277	0.928	12	109.1277	0.862	12	109.3468	1.936	50	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]N[6])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]N[6])(CC[6a]HH)	H(CC[6a]HS)	109.3894	1.705	28	109.3894	2.907	28	109.3468	1.936	50	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]N[6]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]N[6]2)(CC[6a]HH)	H(CC[6a]HS)	109.7018	0.783	8	109.7018	0.613	8	109.3468	1.936	50	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]N[6]S[6])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]N[6]S[6])(CC[6a]HH)	H(CC[6a]HS)	108.6460	0.031	2	108.6460	0.001	2	109.3468	1.936	50	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a,6a]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]HS)	110.0282	0.249	4	110.0282	0.062	4	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6a]HH)	H(CC[6a]HS)	108.6910	0.000	1	108.6910	0.000	1	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[5a,6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	108.8678	0.820	6	108.8678	0.673	6	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	H(CC[6a]HS)	110.1985	0.011	2	110.1985	0.000	2	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a,6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a,6a]2)(CC[6a]HH)	H(CC[6a]HS)	110.7897	0.528	6	110.7897	0.279	6	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	H(CC[6a]HS)	110.2347	0.533	4	110.2347	0.285	4	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a,6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a,6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	109.8830	0.000	1	109.8830	0.000	1	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]HS)	109.6854	1.110	124	109.6854	1.232	124	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	109.5232	0.600	52	109.5232	0.360	52	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6a]HH)	H(CC[6a]HS)	108.3714	2.389	38	108.3714	5.705	38	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6a]HH)	H(CC[6a]HS)	108.6946	2.513	28	108.6946	6.317	28	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[6a]HH)	H(CC[6a]HS)	109.3363	0.465	14	109.3363	0.217	14	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC[6a])(H)2	S(C[6a]N[6a]2)(CC[6a]HH)	H(CC[6a]HS)	109.1980	0.573	22	109.1980	0.329	22	109.3669	2.167	302	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	N[5]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[5]C[5,6a]C[5])(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]HS)	C(N[5]C[5,6a]C[5])(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]HS)	108.8462	3.139	4	108.8462	9.852	4	108.8957	1.614	20	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	N[5]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[5]C[5]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]HS)	C(N[5]C[5]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]HS)	108.9085	0.013	2	108.9085	0.000	2	108.8957	1.614	20	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	N[5]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[5]C[5]N[5])(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]HS)	C(N[5]C[5]N[5])(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5]HH)	H(CN[5]HS)	108.9080	0.291	14	108.9080	0.085	14	108.8957	1.614	20	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	N[5a]-3:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(N[5a]C[5a,6a]N[5a])(SC[5a])(H)2	S(C[5a]N[5a]2)(CN[5a]HH)	H(CN[5a]HS)	C(N[5a]C[5a,6a]N[5a])(SC[5a])(H)2	S(C[5a]N[5a]2)(CN[5a]HH)	H(CN[5a]HS)	106.4720	1.199	2	106.4720	1.438	2	106.4720	1.438	2	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	N[5a]-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(N[5a]C[5a]N[5a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5a]HH)	H(CN[5a]HS)	C(N[5a]C[5a]N[5a])(SC[6a])(H)2	S(C[6a]C[6a]2)(CN[5a]HH)	H(CN[5a]HS)	108.6915	4.396	4	108.6915	19.328	4	108.6915	19.328	4	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	S-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a]Cu)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	C(SC[6a]Cu)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	108.3968	0.233	6	108.3968	0.054	6	108.5808	0.111	9	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	3:4:	4:	S-3:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SC[6a]Pd)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	C(SC[6a]Pd)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHS)	H(CHSS)	108.9487	0.040	3	108.9487	0.002	3	108.5808	0.111	9	109.1579	2.274	840	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCC)(SC)(H)2	S(CCHH)(CNO)	H(CCHS)	C(CCC)(SC)(H)2	S(CCHH)(CNO)	H(CCHS)	109.7710	0.021	2	109.7710	0.000	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCH)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	C(CCH)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	110.4925	0.025	2	110.4925	0.001	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCH)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	C(CCH)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	108.7075	0.033	2	108.7075	0.001	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CC[6a]N)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	C(CC[6a]N)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	109.4025	0.022	2	109.4025	0.000	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CC[6a]O)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	109.2675	0.011	2	109.2675	0.000	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CC[6a]O)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	108.6330	0.000	1	108.6330	0.000	1	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHH)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	C(CHH)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	109.1165	0.008	2	109.1165	0.000	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CNN)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	C(CNN)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	107.5440	0.000	1	107.5440	0.000	1	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CNO)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	C(CNO)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	108.7390	0.033	4	108.7390	0.001	4	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(COO)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	107.2445	0.013	2	107.2445	0.000	2	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(COO)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	109.4840	0.000	1	109.4840	0.000	1	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(COO)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	108.4694	1.295	11	108.4694	1.676	11	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(COO)(SC)(H)2	S(CCHH)(COS)	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)(COS)	H(CCHS)	108.4850	0.103	6	108.4850	0.011	6	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(COO)(SC)(H)2	S(CCHH)(CSS)	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)(CSS)	H(CCHS)	108.5138	0.194	6	108.5138	0.038	6	108.7222	0.813	44	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)(CNS)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)(CNS)	H(CC[6]HS)	108.8098	0.059	4	108.8098	0.004	4	108.8098	0.004	4	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CNN)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CNN)	H(CC[6a]HS)	109.9054	0.382	7	109.9054	0.146	7	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CNS)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CNS)	H(CC[6a]HS)	108.5811	0.944	16	108.5811	0.890	16	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CN[5]S)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CN[5]S)	H(CC[6a]HS)	109.4370	0.027	4	109.4370	0.001	4	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CN[6]S)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CN[6]S)	H(CC[6a]HS)	108.6599	0.560	18	108.6599	0.314	18	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCC)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCC)	H(CC[6a]HS)	109.3411	0.757	29	109.3411	0.573	29	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCH)	H(CC[6a]HS)	109.4830	0.075	2	109.4830	0.006	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCN)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCN)	H(CC[6a]HS)	108.7218	0.108	4	108.7218	0.012	4	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCO)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCO)	H(CC[6a]HS)	109.2537	0.429	16	109.2537	0.184	16	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCS)	H(CC[6a]HS)	109.3723	0.798	11	109.3723	0.636	11	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCW)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCW)	H(CC[6a]HS)	109.5145	0.743	4	109.5145	0.551	4	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]S)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]S)	H(CC[6a]HS)	108.7925	0.266	4	108.7925	0.071	4	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5a]O)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5a]O)	H(CC[6a]HS)	108.6030	0.007	2	108.6030	0.000	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]O)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]O)	H(CC[6a]HS)	108.2195	0.236	4	108.2195	0.056	4	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]S)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]S)	H(CC[6a]HS)	110.7287	0.110	6	110.7287	0.012	6	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6a]C)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6a]C)	H(CC[6a]HS)	108.2040	3.854	2	108.2040	14.851	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNN)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNN)	H(CC[6a]HS)	109.0577	2.337	24	109.0577	5.461	24	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNO)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNO)	H(CC[6a]HS)	108.8220	0.018	2	108.8220	0.000	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNS)	H(CC[6a]HS)	109.4340	1.123	184	109.4340	1.261	184	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5]S)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5]S)	H(CC[6a]HS)	110.4327	0.249	4	110.4327	0.062	4	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5a]S)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5a]S)	H(CC[6a]HS)	110.3365	0.033	2	110.3365	0.001	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[6]S)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[6]S)	H(CC[6a]HS)	110.4575	0.050	2	110.4575	0.003	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNiS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNiS)	H(CC[6a]HS)	109.9560	0.031	2	109.9560	0.001	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CSS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CSS)	H(CC[6a]HS)	110.4683	0.277	6	110.4683	0.077	6	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CCN)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CCN)	H(CC[6a]HS)	108.7945	0.011	2	108.7945	0.000	2	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CNS)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CNS)	H(CC[6a]HS)	107.7323	1.287	6	107.7323	1.657	6	109.3145	1.402	363	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	N-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(NCC)(SC)(H)2	S(CHHN)(CCH)	H(CHNS)	C(NCC)(SC)(H)2	S(CHHN)(CCH)	H(CHNS)	113.4090	3.920	2	113.4090	15.368	2	107.4120	53.075	4	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	N-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(NCO)(SC)(H)2	S(CHHN)(CCH)	H(CHNS)	C(NCO)(SC)(H)2	S(CHHN)(CCH)	H(CHNS)	101.4150	0.034	2	101.4150	0.001	2	107.4120	53.075	4	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	N[5]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(N[5]C[5]S[5])(SC)(H)2	S(CN[5]HH)(CN[6]S)	H(CN[5]HS)	C(N[5]C[5]S[5])(SC)(H)2	S(CN[5]HH)(CN[6]S)	H(CN[5]HS)	108.4930	0.014	2	108.4930	0.000	2	108.4930	0.000	2	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	N[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(N[6a]C[6a]2)(SC)(H)2	S(CN[6a]HH)(CNS)	H(CN[6a]HS)	C(N[6a]C[6a]2)(SC)(H)2	S(CN[6a]HH)(CNS)	H(CN[6a]HS)	109.0845	0.046	2	109.0845	0.002	2	108.9047	0.026	6	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	N[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(N[6a]C[6a]2)(SC)(H)2	S(CN[6a]HH)(CN[5]S)	H(CN[6a]HS)	C(N[6a]C[6a]2)(SC)(H)2	S(CN[6a]HH)(CN[5]S)	H(CN[6a]HS)	108.9045	0.028	2	108.9045	0.001	2	108.9047	0.026	6	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:1:1:	4:3:	4:	N[6a]-3:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(N[6a]C[6a]2)(SC)(H)2	S(CN[6a]HH)(CN[6]S)	H(CN[6a]HS)	C(N[6a]C[6a]2)(SC)(H)2	S(CN[6a]HH)(CN[6]S)	H(CN[6a]HS)	108.7250	0.011	2	108.7250	0.000	2	108.9047	0.026	6	109.2204	1.733	423	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:2:1:	3:4:	4:	C-3:S-2:O-2:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SC[6a])(OC)(H)	S(C[6a]C[6a]2)(CCHO)	H(CCOS)	C(CC[6a]O)(SC[6a])(OC)(H)	S(C[6a]C[6a]2)(CCHO)	H(CCOS)	108.6050	0.083	4	108.6050	0.007	4	108.6050	0.007	4	108.8414	0.187	8	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:2:1:	3:4:	4:	C[6a]-3:S-2:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])2(H)	S(C[6a]C[6a]2)(CC[6a]HS)	H(CC[6a]SS)	C(C[6a]C[6a]2)(SC[6a])2(H)	S(C[6a]C[6a]2)(CC[6a]HS)	H(CC[6a]SS)	109.0778	0.531	4	109.0778	0.282	4	109.0778	0.282	4	108.8414	0.187	8	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:2:1:	4:3:	4:	C-3:S-2:S-2:H-1:	C-4:C-3:	C-4:	C(COO)(SC)2(H)	S(CCHS)(CNS)	H(CCSS)	C(COO)(SC)2(H)	S(CCHS)(CNS)	H(CCSS)	109.2402	2.207	5	109.2402	4.870	5	109.2402	4.870	5	109.2402	4.870	5	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:3:1:	3:4:	4:	C[6a]-3:S-2:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	107.6280	0.000	1	107.6280	0.000	1	107.6280	0.000	1	108.0875	0.422	2	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:3:1:	3:4:	4:	C[6a]-3:S-2:N-3:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	S(C[6a]C[6a]2)(CC[6a]HN)	H(CC[6a]NS)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	S(C[6a]C[6a]2)(CC[6a]HN)	H(CC[6a]NS)	108.5470	0.000	1	108.5470	0.000	1	108.5470	0.000	1	108.0875	0.422	2	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]O)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]O)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	107.7740	0.000	1	107.7740	0.000	1	107.7740	0.000	1	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[5a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[5a]CH)	H(CC[5a]CS)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[5a]CH)	H(CC[5a]CS)	107.2010	0.000	1	107.2010	0.000	1	106.2235	1.911	2	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[5a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[5a]CH)	H(CC[5a]CS)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[5a]CH)	H(CC[5a]CS)	105.2460	0.000	1	105.2460	0.000	1	106.2235	1.911	2	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CCCH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	106.2070	3.411	4	106.2070	11.632	4	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	107.1448	0.824	12	107.1448	0.679	12	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CCHN)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	106.3700	0.993	4	106.3700	0.986	4	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CCHO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	108.4930	0.925	10	108.4930	0.855	10	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	109.2180	0.000	1	109.2180	0.000	1	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	107.7405	0.554	2	107.7405	0.307	2	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CHHN)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	109.1047	0.154	3	109.1047	0.024	3	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:2:4:1:	3:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6a])(CHHO)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	108.9910	0.000	1	108.9910	0.000	1	107.6211	2.473	37	107.5550	2.428	40	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	3:4:	4:	C[5a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[5a]CH)	H(CC[5a]CS)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[5a]CH)	H(CC[5a]CS)	108.3160	0.000	1	108.3160	0.000	1	108.3160	0.000	1	108.6503	0.758	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	3:4:	4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	H(CC[6a]CS)	109.1850	0.091	4	109.1850	0.008	4	108.7164	1.104	5	108.6503	0.758	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	3:4:	4:	C[6a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	106.8420	0.000	1	106.8420	0.000	1	108.7164	1.104	5	108.6503	0.758	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	3:4:	4:	N[5a]-3:C-3:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	S(C[6a]N[6a]2)(CN[5a]CH)	H(CN[5a]CS)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC[6a])(H)	S(C[6a]N[6a]2)(CN[5a]CH)	H(CN[5a]CS)	108.6540	0.000	1	108.6540	0.000	1	108.6540	0.000	1	108.6503	0.758	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	4:3:	4:	C[5a]-3:C[6a]-3:S-2:H-1:	C-4:C-3:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	S(CC[5a]C[6a]H)(CNO)	H(CC[5a]C[6a]S)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	S(CC[5a]C[6a]H)(CNO)	H(CC[5a]C[6a]S)	108.0150	0.000	1	108.0150	0.000	1	108.0150	0.000	1	108.6849	0.461	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	4:3:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CNO)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CNO)	H(CC[6a]CS)	108.6100	0.000	1	108.6100	0.000	1	108.2630	0.091	3	108.6849	0.461	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	4:3:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCN)(SC)(H)	S(CC[6a]CH)(COS)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCN)(SC)(H)	S(CC[6a]CH)(COS)	H(CC[6a]CS)	108.0750	0.000	1	108.0750	0.000	1	108.2630	0.091	3	108.6849	0.461	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	4:3:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CNO)	H(CC[6a]CS)	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CNO)	H(CC[6a]CS)	108.1040	0.000	1	108.1040	0.000	1	108.2630	0.091	3	108.6849	0.461	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:3:2:1:	4:3:	4:	N[5a]-3:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	S(CN[5a]CH)(CN[6]S)	H(CN[5a]CS)	C(N[5a]C[5a]N[5a])(CC[6a]O)(SC)(H)	S(CN[5a]CH)(CN[6]S)	H(CN[5a]CS)	109.3300	0.421	3	109.3300	0.177	3	109.3300	0.177	3	108.6849	0.461	7	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	3:4:	4:	C-3:C-4:S-2:H-1:	C-3:C-4:	C-4:	C(CC[6a]O)(CH3)(SC)(H)	S(CN[6]S)(CCCH)	H(CCCS)	C(CC[6a]O)(CH3)(SC)(H)	S(CN[6]S)(CCCH)	H(CCCS)	109.8860	0.000	1	109.8860	0.000	1	109.8860	0.000	1	106.1060	39.924	6	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	3:4:	4:	C[5]-3:C-4:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]CS)	C(C[5]N[5]O[5])(CC[6a]CH)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]CS)	108.7320	0.000	1	108.7320	0.000	1	108.7320	0.000	1	106.1060	39.924	6	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	3:4:	4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[4]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	108.9310	0.264	2	108.9310	0.070	2	104.5045	56.058	4	106.1060	39.924	6	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	3:4:	4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[5a]HO)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	106.7760	0.000	1	106.7760	0.000	1	104.5045	56.058	4	106.1060	39.924	6	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	3:4:	4:	C[6a]-3:C-4:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(CC[6a]CH)	H(CC[6a]CS)	93.3799	0.000	1	93.3799	0.000	1	104.5045	56.058	4	106.1060	39.924	6	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(CN[5]O)(CH3)(SC)(H)	S(CCCH)(COS)	H(CCCS)	C(CN[5]O)(CH3)(SC)(H)	S(CCCH)(COS)	H(CCCS)	109.0170	0.000	1	109.0170	0.000	1	109.0170	0.000	1	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(COO)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(COO)	H(CC[6a]CS)	108.3900	0.000	1	108.3900	0.000	1	108.3816	0.340	8	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CCHN)(SC)(H)	S(CC[6a]CH)(CCO)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHN)(SC)(H)	S(CC[6a]CH)(CCO)	H(CC[6a]CS)	107.7785	1.108	2	107.7785	1.228	2	108.3816	0.340	8	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CCS)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CCS)	H(CC[6a]CS)	108.6040	0.000	1	108.6040	0.000	1	108.3816	0.340	8	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CPS)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CPS)	H(CC[6a]CS)	108.7680	0.030	2	108.7680	0.001	2	108.3816	0.340	8	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CSS)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CSS)	H(CC[6a]CS)	108.3170	0.000	1	108.3170	0.000	1	108.3816	0.340	8	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6a]C[6a]2)(CHHS)(SC)(H)	S(CC[6a]CH)(CNS)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CHHS)(SC)(H)	S(CC[6a]CH)(CNS)	H(CC[6a]CS)	108.6490	0.000	1	108.6490	0.000	1	108.3816	0.340	8	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[4]-4:S-2:H-1:	C-4:C[6a]-3:	C-4:	C(C[6a]C[6a]2)(C[4]C[4]2H)(SC[6a])(H)	S(CC[6a]C[4]H)(C[6a]C[6a]2)	H(CC[6a]C[4]S)	C(C[6a]C[6a]2)(C[4]C[4]2H)(SC[6a])(H)	S(CC[6a]C[4]H)(C[6a]C[6a]2)	H(CC[6a]C[4]S)	108.3085	0.409	2	108.3085	0.168	2	108.3085	0.168	2	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:S-2:H-1:	C-4:C[6a]-3:	C-4:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a])(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	H(CC[6a]C[6]S)	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a])(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	H(CC[6a]C[6]S)	106.5910	0.000	1	106.5910	0.000	1	106.5910	0.000	1	108.2732	0.548	12	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	2:4:	4:	C-4:S-2:H-1:H-1:	N-2:C-4:	C-4:	C(CCHH)(SN)(H)2	S(NN[6])(CCHH)	H(CCHS)	C(CCHH)(SN)(H)2	S(NN[6])(CCHH)	H(CCHS)	110.0440	0.000	1	110.0440	0.000	1	110.0440	0.000	1	109.2657	0.454	3	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	2:4:	4:	C-4:S-2:H-1:H-1:	S-2:C-4:	C-4:	C(CCHN)(SS)(H)2	S(SC[6a])(CCHH)	H(CCHS)	C(CCHN)(SS)(H)2	S(SC[6a])(CCHH)	H(CCHS)	108.8765	0.005	2	108.8765	0.000	2	108.8765	0.000	2	109.2657	0.454	3	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6]S)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6]S)(CCHH)	H(CCHS)	109.6767	0.658	8	109.6767	0.433	8	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6a]C)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6a]C)(CCHH)	H(CCHS)	108.4513	0.366	6	108.4513	0.134	6	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6a]O)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6a]O)(CCHH)	H(CCHS)	109.0154	0.170	5	109.0154	0.029	5	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6a]S)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6a]S)(CCHH)	H(CCHS)	109.8080	0.010	2	109.8080	0.000	2	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CN[6]C)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CN[6]C)(CCHH)	H(CCHS)	109.3047	1.039	6	109.3047	1.080	6	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[5]S)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[5]S)(CCHH)	H(CCHS)	109.3189	0.707	7	109.3189	0.500	7	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[5a]O)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[5a]O)(CCHH)	H(CCHS)	109.2455	0.006	2	109.2455	0.000	2	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[5a]S)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[5a]S)(CCHH)	H(CCHS)	109.8875	0.009	2	109.8875	0.000	2	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[6]O)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[6]O)(CCHH)	H(CCHS)	108.9563	0.115	3	108.9563	0.013	3	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[6]S)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[6]S)(CCHH)	H(CCHS)	109.8298	0.412	4	109.8298	0.170	4	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[6a]C)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[6a]C)(CCHH)	H(CCHS)	109.9384	0.158	12	109.9384	0.025	12	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[6a]O)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[6a]O)(CCHH)	H(CCHS)	109.1710	0.000	1	109.1710	0.000	1	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CN[5]O)(CCHH)	H(CCHS)	C(CHHN)(SC)(H)2	S(CN[5]O)(CCHH)	H(CCHS)	104.7260	3.874	2	104.7260	15.004	2	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[6]S)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[6]S)(CCHH)	H(CCHS)	109.2870	0.031	2	109.2870	0.001	2	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[6a]O)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[6a]O)(CCHH)	H(CCHS)	109.5042	0.246	4	109.5042	0.060	4	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[3x6]O)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[3x6]O)(CCHH)	H(CCHS)	107.3751	2.316	15	107.3751	5.365	15	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[6a]S)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[6a]S)(CCHH)	H(CCHS)	109.0915	0.009	2	109.0915	0.000	2	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C-3:C-4:	C-4:	C(CN[5]HH)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	C(CN[5]HH)(SC)(H)2	S(CN[6]S)(CCHH)	H(CCHS)	108.8453	0.430	4	108.8453	0.185	4	108.9310	2.372	87	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(CBrHH)(SC[5])(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	C(CBrHH)(SC[5])(H)2	S(C[5]C[5]S[5])(CCHH)	H(CCHS)	109.3618	0.080	6	109.3618	0.006	6	109.3618	0.006	6	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(CN[5]HH)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	C(CN[5]HH)(SC[5a])(H)2	S(C[5a]N[5a]S[5a])(CCHH)	H(CCHS)	109.0590	0.247	4	109.0590	0.061	4	109.0590	0.061	4	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[5]CC)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[5]CC)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.5495	0.207	2	109.5495	0.043	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[5]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[5]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	106.2945	3.289	2	106.2945	10.816	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[5a]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[5a]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.5105	0.006	2	108.5105	0.000	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[6]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.8740	0.070	3	108.8740	0.005	3	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]CH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[6a]CH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.3568	0.236	16	109.3568	0.056	16	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[6a]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.8095	0.022	2	109.8095	0.000	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HO)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CC[6a]HO)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.9190	0.040	2	108.9190	0.002	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CN[5]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.0580	0.023	2	109.0580	0.001	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CN[5]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.7677	0.237	6	108.7677	0.056	6	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5]HH)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	C(CN[5]HH)(SC[6a])(H)2	S(C[6a]N[6a]2)(CCHH)	H(CCHS)	109.4030	0.044	2	109.4030	0.002	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5a]CH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CN[5a]CH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	109.6530	0.038	2	109.6530	0.001	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5a]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CN[5a]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.6047	0.073	6	108.6047	0.005	6	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[5a]HH)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(CN[5a]HH)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	109.1690	0.024	2	109.1690	0.001	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[6]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	C(CN[6]HH)(SC[6a])(H)2	S(C[6a]C[6a]2)(CCHH)	H(CCHS)	108.8672	3.317	4	108.8672	11.003	4	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(CN[6]HH)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	C(CN[6]HH)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CCHH)	H(CCHS)	108.7175	0.019	2	108.7175	0.000	2	108.9855	1.239	55	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5,6]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5,6]HH)	H(CC[5,6]HS)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5,6]HH)	H(CC[5,6]HS)	108.8925	0.173	4	108.8925	0.030	4	108.8925	0.030	4	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[5]-3:C-4:	C-4:	C(C[5]C[5]2Fe)(SC[5])(H)2	S(C[5]C[5]S[5])(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2Fe)(SC[5])(H)2	S(C[5]C[5]S[5])(CC[5]HH)	H(CC[5]HS)	109.1387	0.434	3	109.1387	0.188	3	109.1387	0.188	3	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[5a]-3:C-4:	C-4:	C(C[5]C[5]N[5]H)(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]N[5]H)(SC[5a])(H)2	S(C[5a]N[5a]2)(CC[5]HH)	H(CC[5]HS)	108.7295	0.318	4	108.7295	0.101	4	108.7295	0.101	4	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[5]C[5]2Co)(SC[6])(H)2	S(C[6]C[6]N[6])(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2Co)(SC[6])(H)2	S(C[6]C[6]N[6])(CC[5]HH)	H(CC[5]HS)	108.9835	0.018	2	108.9835	0.000	2	108.5080	0.302	4	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6]-3:C-4:	C-4:	C(C[5]C[5]N[5]H)(SC[6])(H)2	S(C[6]C[6]N[6])(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]N[5]H)(SC[6])(H)2	S(C[6]C[6]N[6])(CC[5]HH)	H(CC[5]HS)	108.0325	0.035	2	108.0325	0.001	2	108.5080	0.302	4	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	107.7160	1.779	2	107.7160	3.165	2	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]2C)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2C)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	109.1855	0.008	2	109.1855	0.000	2	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]2Fe)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2Fe)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	110.2450	0.013	2	110.2450	0.000	2	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	108.3297	1.496	12	108.3297	2.238	12	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]2U)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2U)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	110.0055	0.037	2	110.0055	0.001	2	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]N[5]H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[5]HH)	H(CC[5]HS)	108.7987	0.039	4	108.7987	0.002	4	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]O[5]H)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[5]HH)	H(CC[5]HS)	108.6908	0.095	4	108.6908	0.009	4	108.7221	1.484	28	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[6,6]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6,6]C[6,6]C[6]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6,6]HH)	H(CC[6,6]HS)	C(C[6,6]C[6,6]C[6]2)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6,6]HH)	H(CC[6,6]HS)	109.2806	0.558	10	109.2806	0.312	10	109.2806	0.312	10	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	108.8072	0.055	4	108.8072	0.003	4	109.0647	0.205	15	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]N[6]H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6]H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CC[6]HH)	H(CC[6]HS)	109.1110	0.546	9	109.1110	0.298	9	109.0647	0.205	15	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	C[6]-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(C[6]C[6]S[6]H)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]S[6]H)(SC[6a])(H)2	S(C[6a]C[6a]N[6a])(CC[6]HH)	H(CC[6]HS)	109.3710	0.021	2	109.3710	0.000	2	109.0647	0.205	15	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	P-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(PC[6a]2S)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHP)	H(CHPS)	C(PC[6a]2S)(SC[6a])(H)2	S(C[6a]C[6a]2)(CHHP)	H(CHPS)	110.1690	0.030	2	110.1690	0.001	2	110.1690	0.001	2	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	3:4:	4:	Si-4:S-2:H-1:H-1:	C[6a]-3:C-4:	C-4:	C(SiC[6a]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CSiHH)	H(CSiHS)	C(SiC[6a]2H)(SC[6a])(H)2	S(C[6a]C[6a]2)(CSiHH)	H(CSiHS)	109.9280	0.000	1	109.9280	0.000	1	109.9280	0.000	1	108.9632	1.475	223	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CC3)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	C(CC3)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	107.7335	0.015	2	107.7335	0.000	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCFF)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	C(CCFF)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	108.3383	0.298	8	108.3383	0.089	8	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	109.4568	0.737	5	109.4568	0.543	5	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	107.2682	1.945	8	107.2682	3.785	8	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	108.5072	1.336	4	108.5072	1.784	4	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	108.9335	0.423	8	108.9335	0.179	8	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	108.2234	0.824	28	108.2234	0.679	28	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	110.3037	0.420	10	110.3037	0.176	10	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	109.1363	0.529	14	109.1363	0.280	14	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CSS)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CSS)	H(CCHS)	109.4123	0.788	7	109.4123	0.621	7	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	108.2678	0.932	8	108.2678	0.869	8	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	108.7195	0.006	2	108.7195	0.000	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	109.1284	0.788	20	109.1284	0.622	20	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	109.6221	0.881	18	109.6221	0.777	18	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CClO)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CClO)	H(CCHS)	109.0805	0.036	2	109.0805	0.001	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	109.0240	0.024	2	109.0240	0.001	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CNO)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CNO)	H(CCHS)	109.6525	0.713	4	109.6525	0.509	4	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	108.7946	2.332	36	108.7946	5.436	36	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CH3)(SC)(H)2	S(CCHH)(CSS)	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)(CSS)	H(CCHS)	109.0565	0.474	4	109.0565	0.224	4	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHN)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	C(CHHN)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	108.8780	0.277	4	108.8780	0.077	4	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHN)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	C(CHHN)(SC)(H)2	S(CCHH)(CNN)	H(CCHS)	109.1605	0.035	2	109.1605	0.001	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHO)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	C(CHHO)(SC)(H)2	S(CCHH)(CCC)	H(CCHS)	108.6130	0.093	4	108.6130	0.009	4	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHO)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	109.8635	0.059	2	109.8635	0.003	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHO)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	C(CHHO)(SC)(H)2	S(CCHH)(CCS)	H(CCHS)	108.7565	0.367	11	108.7565	0.135	11	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CCH)	H(CCHS)	110.0235	0.037	2	110.0235	0.001	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CCN)	H(CCHS)	109.2185	0.063	2	109.2185	0.004	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CCO)	H(CCHS)	106.3985	1.671	4	106.3985	2.793	4	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CHN)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CHN)	H(CCHS)	107.3900	9.704	2	107.3900	94.174	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CNS)	H(CCHS)	109.0460	0.018	2	109.0460	0.000	2	108.8376	2.256	225	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[5]C[5]2Fe)(SC)(H)2	S(CC[5]HH)(CN[6]S)	H(CC[5]HS)	C(C[5]C[5]2Fe)(SC)(H)2	S(CC[5]HH)(CN[6]S)	H(CC[5]HS)	110.6600	0.052	2	110.6600	0.003	2	109.1737	2.946	4	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[5]N[5]S[5]H)(SC)(H)2	S(CC[5]HH)(CCC)	H(CC[5]HS)	C(C[5]N[5]S[5]H)(SC)(H)2	S(CC[5]HH)(CCC)	H(CC[5]HS)	107.6875	0.011	2	107.6875	0.000	2	109.1737	2.946	4	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(C[6]C[6]2C)(SC)(H)2	S(CC[6]HH)(CNN)	H(CC[6]HS)	C(C[6]C[6]2C)(SC)(H)2	S(CC[6]HH)(CNN)	H(CC[6]HS)	108.3055	0.056	2	108.3055	0.003	2	108.3055	0.003	2	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:1:1:	4:3:	4:	P[6]-4:S-2:H-1:H-1:	C-4:C-3:	C-4:	C(P[6]C[6a]N[6]2)(SC)(H)2	S(CP[6]HH)(CCO)	H(CP[6]HS)	C(P[6]C[6a]N[6]2)(SC)(H)2	S(CP[6]HH)(CCO)	H(CP[6]HS)	108.8423	0.597	6	108.8423	0.357	6	108.8423	0.357	6	108.8389	2.191	237	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:2:1:	3:4:	4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6]HH)(SC[6a])2(H)	S(C[6a]C[6a]2)(CCHS)	H(CCSS)	C(CC[6]HH)(SC[6a])2(H)	S(C[6a]C[6a]2)(CCHS)	H(CCSS)	108.7225	4.583	2	108.7225	21.002	2	108.4030	6.379	5	108.4030	6.379	5	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:2:1:	3:4:	4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]CO)(SC[6a])(SC[6])(H)	S(C[6a]C[6a]2)(CCHS)	H(CCSS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	S(C[6a]C[6a]2)(CCHS)	H(CCSS)	108.4330	0.000	1	108.4330	0.000	1	108.4030	6.379	5	108.4030	6.379	5	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:2:1:	3:4:	4:	C-4:S-2:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HO)(SC[6a])(SC[6])(H)	S(C[6a]C[6a]2)(CCHS)	H(CCSS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	S(C[6a]C[6a]2)(CCHS)	H(CCSS)	108.0685	2.022	2	108.0685	4.087	2	108.4030	6.379	5	108.4030	6.379	5	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:2:1:	4:3:	4:	P-4:S-2:S-2:H-1:	C-4:C-3:	C-4:	C(PC3)(SRu)(SC)(H)	S(CHPS)(CSS)	H(CPSS)	C(PC3)(SRu)(SC)(H)	S(CHPS)(CSS)	H(CPSS)	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	105.0670	0.000	1	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:3:1:	3:4:	4:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]CH)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]CH)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.2000	0.000	1	108.2000	0.000	1	108.6295	0.369	2	108.6295	0.369	2	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:3:1:	3:4:	4:	C-4:S-2:C-3:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HN)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]HN)(SC[6a])(CNO)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.0590	0.000	1	109.0590	0.000	1	108.6295	0.369	2	108.6295	0.369	2	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]2H)(SC[6a])(CHHN)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]2H)(SC[6a])(CHHN)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.6130	0.000	1	108.6130	0.000	1	108.5980	0.198	5	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]B[5]H)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.2390	0.000	1	109.2390	0.000	1	108.5980	0.198	5	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HN)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]HN)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.7320	0.000	1	108.7320	0.000	1	108.5980	0.198	5	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HN)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]HN)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.3630	0.000	1	108.3630	0.000	1	108.5980	0.198	5	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(CN[6]CH)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CN[6]CH)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	108.0430	0.000	1	108.0430	0.000	1	108.5980	0.198	5	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:Si-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[3]CH)(SC[6a])(SiC3)(H)	S(C[6a]C[6a]2)(CSiCH)	H(CSiCS)	C(CC[3]CH)(SC[6a])(SiC3)(H)	S(C[6a]C[6a]2)(CSiCH)	H(CSiCS)	105.7520	0.000	1	105.7520	0.000	1	105.9395	0.070	2	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C-4:S-2:Si-4:H-1:	C[6a]-3:C-4:	C-4:	C(CC[3]HH)(SC[6a])(SiC3)(H)	S(C[6a]C[6a]2)(CSiCH)	H(CSiCS)	C(CC[3]HH)(SC[6a])(SiC3)(H)	S(C[6a]C[6a]2)(CSiCH)	H(CSiCS)	106.1270	0.000	1	106.1270	0.000	1	105.9395	0.070	2	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C[5]-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]2Fe)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]CS)	C(C[5]C[5]2Fe)(SC[6a])(CH3)(H)	S(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]CS)	108.7610	0.000	1	108.7610	0.000	1	108.7450	0.001	2	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	C[5]-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]CS)	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CC[5]CH)	H(CC[5]CS)	108.7290	0.000	1	108.7290	0.000	1	108.7450	0.001	2	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:2:4:1:	3:4:	4:	P-4:S-2:C-4:H-1:	C[6a]-3:C-4:	C-4:	C(PC[6a]CO)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]N[6a])(CCHP)	H(CCPS)	C(PC[6a]CO)(SC[6a])(CCHH)(H)	S(C[6a]C[6a]N[6a])(CCHP)	H(CCPS)	108.7250	0.000	1	108.7250	0.000	1	108.7250	0.000	1	108.1084	1.407	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	3:4:	4:	C-4:C-3:S-2:H-1:	C-3:C-4:	C-4:	C(CCHH)(CNO)(SC)(H)	S(CN[5]S)(CCCH)	H(CCCS)	C(CCHH)(CNO)(SC)(H)	S(CN[5]S)(CCCH)	H(CCCS)	108.9820	0.000	1	108.9820	0.000	1	109.5950	0.752	2	109.6273	0.379	3	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	3:4:	4:	C-4:C-3:S-2:H-1:	C-3:C-4:	C-4:	C(CN[5a]HH)(CC[6a]O)(SC)(H)	S(CN[6]S)(CCCH)	H(CCCS)	C(CN[5a]HH)(CC[6a]O)(SC)(H)	S(CN[6]S)(CCCH)	H(CCCS)	110.2080	0.000	1	110.2080	0.000	1	109.5950	0.752	2	109.6273	0.379	3	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	3:4:	4:	C-4:C-3:S-2:H-1:	C[6a]-3:C-4:	C-4:	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	C(CC[6a]HN)(CC[6a]O)(SC[6a])(H)	S(C[6a]C[6a]2)(CCCH)	H(CCCS)	109.6920	0.000	1	109.6920	0.000	1	109.6920	0.000	1	109.6273	0.379	3	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(CCHH)(CNO)(SC)(H)	S(CCCH)(CNS)	H(CCCS)	C(CCHH)(CNO)(SC)(H)	S(CCCH)(CNS)	H(CCCS)	107.7640	1.003	2	107.7640	1.005	2	108.8224	1.275	5	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(CH3)(CCH)(SC)(H)	S(CCCH)(CCO)	H(CCCS)	C(CH3)(CCH)(SC)(H)	S(CCCH)(CCO)	H(CCCS)	109.0670	0.000	1	109.0670	0.000	1	108.8224	1.275	5	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(CH3)(COO)(SC)(H)	S(CCCH)(CSS)	H(CCCS)	C(CH3)(COO)(SC)(H)	S(CCCH)(CSS)	H(CCCS)	109.6130	0.000	1	109.6130	0.000	1	108.8224	1.275	5	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C-4:C-3:S-2:H-1:	C-4:C-3:	C-4:	C(CN[5a]HH)(CCO)(SC)(H)	S(CCCH)(CNS)	H(CCCS)	C(CN[5a]HH)(CCO)(SC)(H)	S(CCCH)(CNS)	H(CCCS)	109.9040	0.000	1	109.9040	0.000	1	108.8224	1.275	5	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C[5]-4:C[6a]-3:S-2:H-1:	C-4:C[6a]-3:	C-4:	C(C[5]C[5]2Rh)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	H(CC[6a]C[5]S)	C(C[5]C[5]2Rh)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	H(CC[6a]C[5]S)	107.9220	0.000	1	107.9220	0.000	1	107.3080	0.754	2	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C[5]-4:C[6a]-3:S-2:H-1:	C-4:C[6a]-3:	C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	H(CC[6a]C[5]S)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	H(CC[6a]C[5]S)	106.6940	0.000	1	106.6940	0.000	1	107.3080	0.754	2	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C[6]-4:C[6a]-3:S-2:H-1:	C-4:C[6a]-3:	C-4:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	H(CC[6a]C[6]S)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	H(CC[6a]C[6]S)	106.1345	0.622	2	106.1345	0.386	2	106.3337	0.312	3	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:3:2:1:	4:3:	4:	C[6]-4:C[6a]-3:S-2:H-1:	C-4:C[6a]-3:	C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	H(CC[6a]C[6]S)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(SC[6a])(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	H(CC[6a]C[6]S)	106.7320	0.000	1	106.7320	0.000	1	106.3337	0.312	3	107.7729	2.070	10	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(CCHH)(CH3)(SC)(H)	S(CCCH)(CCS)	H(CCCS)	C(CCHH)(CH3)(SC)(H)	S(CCCH)(CCS)	H(CCCS)	107.3131	1.752	7	107.3131	3.071	7	107.7813	2.620	10	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(CH3)2(SC)(H)	S(CCCH)(CCH)	H(CCCS)	C(CH3)2(SC)(H)	S(CCCH)(CCH)	H(CCCS)	108.9530	0.000	1	108.9530	0.000	1	107.7813	2.620	10	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(CH3)2(SC)(H)	S(CCCH)(CCO)	H(CCCS)	C(CH3)2(SC)(H)	S(CCCH)(CCO)	H(CCCS)	108.9570	0.000	1	108.9570	0.000	1	107.7813	2.620	10	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(CH3)2(SC)(H)	S(CCCH)(CCS)	H(CCCS)	C(CH3)2(SC)(H)	S(CCCH)(CCS)	H(CCCS)	108.7110	0.000	1	108.7110	0.000	1	107.7813	2.620	10	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C[4]-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[4]C[4]2H)(CCHH)(SC)(H)	S(CC[4]CH)(CNS)	H(CC[4]CS)	C(C[4]C[4]2H)(CCHH)(SC)(H)	S(CC[4]CH)(CNS)	H(CC[4]CS)	108.9180	0.000	1	108.9180	0.000	1	108.9180	0.000	1	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C[5]-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	S(CC[5]CH)(CN[5]O)	H(CC[5]CS)	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	S(CC[5]CH)(CN[5]O)	H(CC[5]CS)	108.5140	0.000	1	108.5140	0.000	1	108.5140	0.000	1	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	4:4:2:1:	4:3:	4:	C[6]-4:C-4:S-2:H-1:	C-4:C-3:	C-4:	C(C[6]C[6]2H)(CCHH)(SC)(H)	S(CC[6]CH)(CNS)	H(CC[6]CS)	C(C[6]C[6]2H)(CCHH)(SC)(H)	S(CC[6]CH)(CNS)	H(CC[6]CS)	108.4450	0.000	1	108.4450	0.000	1	108.4450	0.000	1	107.9762	2.113	13	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP2	C	S	H	6:2:4:1:	4:3:	4:	B[5x3,5x5,20x6]-6:S-2:C-4:H-1:	C-4:C[6a]-3:	C-4:	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a])(CCHH)(H)	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	H(CB[5x3,5x5,20x6]CS)	C(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(SC[6a])(CCHH)(H)	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	H(CB[5x3,5x5,20x6]CS)	107.2460	0.000	1	107.2460	0.000	1	107.2460	0.000	1	107.2460	0.000	1	109.2023	1.688	6840	109.2023	1.688	6840
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	3:4:	4:	S-2:F-1:F-1:H-1:	N[5]-3:C-4:	C-4:	C(SN[5])(F)2(H)	S(N[5]C[5]2)(CFFH)	H(CFFS)	C(SN[5])(F)2(H)	S(N[5]C[5]2)(CFFH)	H(CFFS)	111.0700	0.000	1	111.0700	0.000	1	111.0700	0.000	1	111.0700	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:2:	4:	S-2:H-1:H-1:H-1:	C-4:C-2:	C-4:	C(SC)(H)3	S(CH3)(CC)	H(CHHS)	C(SC)(H)3	S(CH3)(CC)	H(CHHS)	109.5307	0.019	3	109.5307	0.000	3	109.5307	0.000	3	109.5307	0.000	3	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:F-1:F-1:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(F)2(H)	S(C[5,6]C[5,5,6]2H)(CFFH)	H(CFFS)	C(SC[5,6])(F)2(H)	S(C[5,6]C[5,5,6]2H)(CFFH)	H(CFFS)	108.8530	0.000	1	108.8530	0.000	1	108.8530	0.000	1	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	B[6]-4:C-4:	C-4:	C(SB[6])(H)3	S(B[6]S[6]2S)(CH3)	H(CHHS)	C(SB[6])(H)3	S(B[6]S[6]2S)(CH3)	H(CHHS)	109.4557	0.041	3	109.4557	0.002	3	109.4557	0.002	3	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CBHH)(CH3)	H(CHHS)	C(SC)(H)3	S(CBHH)(CH3)	H(CHHS)	109.4640	0.029	7	109.4640	0.001	7	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CCCH)(CH3)	H(CHHS)	C(SC)(H)3	S(CCCH)(CH3)	H(CHHS)	109.4744	0.044	16	109.4744	0.002	16	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CCHH)(CH3)	H(CHHS)	C(SC)(H)3	S(CCHH)(CH3)	H(CHHS)	109.4716	1.118	334	109.4716	1.249	334	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CCHN)(CH3)	H(CHHS)	C(SC)(H)3	S(CCHN)(CH3)	H(CHHS)	110.5697	0.987	3	110.5697	0.975	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CCHS)(CH3)	H(CHHS)	C(SC)(H)3	S(CCHS)(CH3)	H(CHHS)	109.4680	0.025	3	109.4680	0.001	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[5]HH)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5]HH)(CH3)	H(CHHS)	109.6838	1.379	11	109.6838	1.903	11	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[5a]CH)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5a]CH)(CH3)	H(CHHS)	109.4590	0.037	3	109.4590	0.001	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[5a]C[6]H)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[5a]C[6]H)(CH3)	H(CHHS)	109.4453	0.027	3	109.4453	0.001	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[6]HH)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6]HH)(CH3)	H(CHHS)	109.4557	0.081	6	109.4557	0.007	6	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[6a]CH)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]CH)(CH3)	H(CHHS)	109.4608	0.019	5	109.4608	0.000	5	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[6a]HH)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]HH)(CH3)	H(CHHS)	109.4757	0.032	19	109.4757	0.001	19	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CC[6a]SS)(CH3)	H(CHHS)	C(SC)(H)3	S(CC[6a]SS)(CH3)	H(CHHS)	109.4752	0.022	6	109.4752	0.000	6	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CH3)2	H(CHHS)	C(SC)(H)3	S(CH3)2	H(CHHS)	109.4870	0.010	3	109.4870	0.000	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CHHN)(CH3)	H(CHHS)	C(SC)(H)3	S(CHHN)(CH3)	H(CHHS)	109.4600	0.017	2	109.4600	0.000	2	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CHHO)(CH3)	H(CHHS)	C(SC)(H)3	S(CHHO)(CH3)	H(CHHS)	109.4947	0.032	3	109.4947	0.001	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CHHS)(CH3)	H(CHHS)	C(SC)(H)3	S(CHHS)(CH3)	H(CHHS)	109.4639	0.056	10	109.4639	0.003	10	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CN[5]HH)(CH3)	H(CHHS)	C(SC)(H)3	S(CN[5]HH)(CH3)	H(CHHS)	109.4723	0.038	3	109.4723	0.001	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CN[5a]HH)(CH3)	H(CHHS)	C(SC)(H)3	S(CN[5a]HH)(CH3)	H(CHHS)	109.4404	0.020	5	109.4404	0.000	5	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CN[6a]CH)(CH3)	H(CHHS)	C(SC)(H)3	S(CN[6a]CH)(CH3)	H(CHHS)	109.4557	0.019	3	109.4557	0.000	3	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(H)3	S(CNiNS)(CH3)	H(CHHS)	C(SC)(H)3	S(CNiNS)(CH3)	H(CHHS)	109.4852	0.035	6	109.4852	0.001	6	109.4834	0.980	451	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[3,3,5,4x6]-4:C-4:	C-4:	C(SC[3,3,5,4x6])(H)3	S(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(CH3)	H(CHHS)	C(SC[3,3,5,4x6])(H)3	S(C[3,3,5,4x6]B[4x3,5,5,7x6]B[5x3,5,5,4x6]C[3x3,5,5,7x6])(CH3)	H(CHHS)	109.4503	0.050	3	109.4503	0.003	3	109.4503	0.003	3	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[4,6]-4:C-4:	C-4:	C(SC[4,6])(H)3	S(C[4,6]C[4,6]2C[6])(CH3)	H(CHHS)	C(SC[4,6])(H)3	S(C[4,6]C[4,6]2C[6])(CH3)	H(CHHS)	111.0173	3.023	3	111.0173	9.136	3	111.0173	9.136	3	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[4]-4:C-4:	C-4:	C(SC[4])(H)3	S(C[4]C[4,5]S[4]O)(CH3)	H(CHHS)	C(SC[4])(H)3	S(C[4]C[4,5]S[4]O)(CH3)	H(CHHS)	109.4557	0.021	3	109.4557	0.000	3	109.4557	0.000	3	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5,6,6]-4:C-4:	C-4:	C(SC[5,6,6])(H)3	S(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(CH3)	H(CHHS)	C(SC[5,6,6])(H)3	S(C[5,6,6]C[5,5,6]C[5,6,6]C[6])(CH3)	H(CHHS)	109.4735	0.021	2	109.4735	0.000	2	109.4735	0.000	2	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(H)3	S(C[5,6]C[5,5,6]C[5,6]H)(CH3)	H(CHHS)	C(SC[5,6])(H)3	S(C[5,6]C[5,5,6]C[5,6]H)(CH3)	H(CHHS)	109.5180	2.421	3	109.5180	5.861	3	109.4716	0.274	44	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(H)3	S(C[5,6]N[5,6]C[5]C[6])(CH3)	H(CHHS)	C(SC[5,6])(H)3	S(C[5,6]N[5,6]C[5]C[6])(CH3)	H(CHHS)	109.4682	0.030	41	109.4682	0.001	41	109.4716	0.274	44	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5,6a]2C[6a])(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5,6a]2C[6a])(CH3)	H(CHHS)	109.4793	0.019	3	109.4793	0.000	3	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5,6a]S[5]H)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5,6a]S[5]H)(CH3)	H(CHHS)	109.4597	0.015	3	109.4597	0.000	3	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]2C)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]2C)(CH3)	H(CHHS)	109.5083	0.181	3	109.5083	0.033	3	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]2Fe)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]2Fe)(CH3)	H(CHHS)	109.4860	0.023	4	109.4860	0.001	4	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]2Os)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]2Os)(CH3)	H(CHHS)	109.4950	0.017	2	109.4950	0.000	2	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]O[5]C)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]O[5]C)(CH3)	H(CHHS)	109.4930	0.045	3	109.4930	0.002	3	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(H)3	S(C[5]C[5]S[5]C)(CH3)	H(CHHS)	C(SC[5])(H)3	S(C[5]C[5]S[5]C)(CH3)	H(CHHS)	109.4867	0.023	3	109.4867	0.001	3	109.4864	0.004	21	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6,6a]C[6]H)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6,6a]C[6]H)(CH3)	H(CHHS)	109.4660	0.022	5	109.4660	0.000	5	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]2Cr)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]2Cr)(CH3)	H(CHHS)	109.4857	0.025	8	109.4857	0.001	8	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]2H)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]2H)(CH3)	H(CHHS)	109.4583	0.042	3	109.4583	0.002	3	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]2Ru)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]2Ru)(CH3)	H(CHHS)	109.4694	0.017	5	109.4694	0.000	5	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]N[6]C)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]N[6]C)(CH3)	H(CHHS)	109.4678	0.054	6	109.4678	0.003	6	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]N[6]H)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]N[6]H)(CH3)	H(CHHS)	109.5003	0.009	3	109.5003	0.000	3	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]O[6]H)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]O[6]H)(CH3)	H(CHHS)	109.4263	0.222	9	109.4263	0.049	9	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]S[6]H)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]S[6]H)(CH3)	H(CHHS)	109.4870	0.032	3	109.4870	0.001	3	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]C[6]S[6]O)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]C[6]S[6]O)(CH3)	H(CHHS)	109.4493	0.241	3	109.4493	0.058	3	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(H)3	S(C[6]N[6]2S)(CH3)	H(CHHS)	C(SC[6])(H)3	S(C[6]N[6]2S)(CH3)	H(CHHS)	109.4798	0.026	6	109.4798	0.001	6	109.4661	0.011	51	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	P-4:C-4:	C-4:	C(SP)(H)3	S(PCNO)(CH3)	H(CHHS)	C(SP)(H)3	S(PCNO)(CH3)	H(CHHS)	109.4470	0.013	4	109.4470	0.000	4	109.4768	0.002	10	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	P-4:C-4:	C-4:	C(SP)(H)3	S(PC[6a]2O)(CH3)	H(CHHS)	C(SP)(H)3	S(PC[6a]2O)(CH3)	H(CHHS)	109.4660	0.018	3	109.4660	0.000	3	109.4768	0.002	10	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	P-4:C-4:	C-4:	C(SP)(H)3	S(PC[6a]OO)(CH3)	H(CHHS)	C(SP)(H)3	S(PC[6a]OO)(CH3)	H(CHHS)	109.5273	0.037	3	109.5273	0.001	3	109.4768	0.002	10	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	P[5]-4:C-4:	C-4:	C(SP[5])(H)3	S(P[5]C[5,6a]2C[6a])(CH3)	H(CHHS)	C(SP[5])(H)3	S(P[5]C[5,6a]2C[6a])(CH3)	H(CHHS)	109.4800	0.013	3	109.4800	0.000	3	109.4744	0.000	8	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	4:4:	4:	S-2:H-1:H-1:H-1:	P[5]-4:C-4:	C-4:	C(SP[5])(H)3	S(P[5]S[5]2S)(CH3)	H(CHHS)	C(SP[5])(H)3	S(P[5]S[5]2S)(CH3)	H(CHHS)	109.4710	0.023	5	109.4710	0.001	5	109.4744	0.000	8	109.4871	0.800	600	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	5:4:	4:	S-2:H-1:H-1:H-1:	C-5:C-4:	C-4:	C(SC)(H)3	S(CMo2CC)(CH3)	H(CHHS)	C(SC)(H)3	S(CMo2CC)(CH3)	H(CHHS)	109.4720	0.034	5	109.4720	0.001	5	109.4720	0.001	5	109.4732	0.002	23	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	5:4:	4:	S-2:H-1:H-1:H-1:	C[3x3,3x5,12x6]-5:C-4:	C-4:	C(SC[3x3,3x5,12x6])(H)3	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	H(CHHS)	C(SC[3x3,3x5,12x6])(H)3	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CH3)	H(CHHS)	109.4668	0.030	10	109.4668	0.001	10	109.4668	0.001	10	109.4732	0.002	23	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	5:4:	4:	S-2:H-1:H-1:H-1:	Ga[5,5]-5:C-4:	C-4:	C(SGa[5,5])(H)3	S(Ga[5,5]N[5,6]2N[5]2)(CH3)	H(CHHS)	C(SGa[5,5])(H)3	S(Ga[5,5]N[5,6]2N[5]2)(CH3)	H(CHHS)	109.5300	0.048	3	109.5300	0.002	3	109.5300	0.002	3	109.4732	0.002	23	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	5:4:	4:	S-2:H-1:H-1:H-1:	In-5:C-4:	C-4:	C(SIn)(H)3	S(InAgS3)(CH3)	H(CHHS)	C(SIn)(H)3	S(InAgS3)(CH3)	H(CHHS)	109.4532	0.036	5	109.4532	0.001	5	109.4532	0.001	5	109.4732	0.002	23	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:1:1:1:	6:4:	4:	S-2:H-1:H-1:H-1:	B[3x3,5,5,9x6]-6:C-4:	C-4:	C(SB[3x3,5,5,9x6])(H)3	S(B[3x3,5,5,9x6]B[3x3,5,5,11x6]B[5x3,3x5,5x6]B[5x3,5,5,7x6]C[3,3,5,5x6]Ir)(CH3)	H(CHHS)	C(SB[3x3,5,5,9x6])(H)3	S(B[3x3,5,5,9x6]B[3x3,5,5,11x6]B[5x3,3x5,5x6]B[5x3,5,5,7x6]C[3,3,5,5x6]Ir)(CH3)	H(CHHS)	109.4645	0.030	2	109.4645	0.001	2	109.4645	0.001	2	109.4645	0.001	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:2:	4:	C-2:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.3420	0.071	2	108.3420	0.005	2	108.3420	0.005	2	108.0663	0.049	6	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:2:	4:	S-2:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(SC)(SS)(H)2	S(CHHS)(SC)	H(CHSS)	C(SC)(SS)(H)2	S(CHHS)(SC)	H(CHSS)	107.9285	0.063	4	107.9285	0.004	4	107.9285	0.004	4	108.0663	0.049	6	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	C-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC)(SC)(H)2	S(CCHH)2	H(CCHS)	108.3952	2.426	10	108.3952	5.885	10	108.3952	5.885	10	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	O-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(OC[5])(SC)(H)2	S(CHHO)(CH3)	H(CHOS)	C(OC[5])(SC)(H)2	S(CHHO)(CH3)	H(CHOS)	110.0530	0.045	2	110.0530	0.002	2	109.1430	0.500	6	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	O-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(OH)(SC)(H)2	S(CCHH)(CHHO)	H(CHOS)	C(OH)(SC)(H)2	S(CCHH)(CHHO)	H(CHOS)	108.6880	0.063	4	108.6880	0.004	4	109.1430	0.500	6	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SC)(SS)(H)2	S(CHHS)2	H(CHSS)	C(SC)(SS)(H)2	S(CHHS)2	H(CHSS)	107.9622	0.024	4	107.9622	0.001	4	108.8278	0.667	18	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SC)2(H)2	S(CC[6a]3)(CHHS)	H(CHSS)	C(SC)2(H)2	S(CC[6a]3)(CHHS)	H(CHSS)	109.8870	0.027	2	109.8870	0.001	2	108.8278	0.667	18	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SC)2(H)2	S(CC[6a]HH)(CHHS)	H(CHSS)	C(SC)2(H)2	S(CC[6a]HH)(CHHS)	H(CHSS)	108.7829	0.770	7	108.7829	0.592	7	108.8278	0.667	18	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SC)2(H)2	S(CHHS)(CH3)	H(CHSS)	C(SC)2(H)2	S(CHHS)(CH3)	H(CHSS)	109.9285	0.013	2	109.9285	0.000	2	108.8278	0.667	18	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	S-2:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SC)2(H)2	S(CHHS)2	H(CHSS)	C(SC)2(H)2	S(CHHS)2	H(CHSS)	108.6467	0.020	3	108.6467	0.000	3	108.8278	0.667	18	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:2:1:1:	4:4:	4:	S-2:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6a])(SC[6])(H)2	S(C[6]C[6]O[6]H)(CHHS)	H(CHSS)	C(SC[6a])(SC[6])(H)2	S(C[6]C[6]O[6]H)(CHHS)	H(CHSS)	109.8040	0.000	1	109.8040	0.000	1	109.8040	0.000	1	108.7861	2.063	35	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:3:1:1:	4:4:	4:	S-2:C-3:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CNO)(H)2	S(C[6]C[6,6a]2H)(CCHH)	H(CCHS)	C(SC[6])(CNO)(H)2	S(C[6]C[6,6a]2H)(CCHH)	H(CCHS)	110.5015	0.514	2	110.5015	0.264	2	110.5015	0.264	2	110.5015	0.264	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:3:1:1:	5:4:	4:	S-2:C-3:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C-4:	C-4:	C(SC[3x3,4,3x5,14x6])(COO)(H)2	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	H(CCHS)	C(SC[3x3,4,3x5,14x6])(COO)(H)2	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)	H(CCHS)	108.4355	0.888	12	108.4355	0.788	12	108.4355	0.788	12	108.7707	1.393	14	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:3:1:1:	5:4:	4:	S-2:C[6a]-3:H-1:H-1:	C[3x3,4,3x5,14x6]-5:C-4:	C-4:	C(SC[3x3,4,3x5,14x6])(C[6a]C[6a]2)(H)2	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)	H(CC[6a]HS)	C(SC[3x3,4,3x5,14x6])(C[6a]C[6a]2)(H)2	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)	H(CC[6a]HS)	110.7820	0.008	2	110.7820	0.000	2	110.7820	0.000	2	108.7707	1.393	14	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[4]-4:C-4:	C-4:	C(SC[4])(CHHS)(H)2	S(C[4]C[4,5]C[4]C)(CCHH)	H(CCHS)	C(SC[4])(CHHS)(H)2	S(C[4]C[4,5]C[4]C)(CCHH)	H(CCHS)	108.2640	0.034	2	108.2640	0.001	2	108.2640	0.001	2	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(CCHH)(H)2	S(C[5,6]O[5,6]C[5]C[6])(CCHH)	H(CCHS)	C(SC[5,6])(CCHH)(H)2	S(C[5,6]O[5,6]C[5]C[6])(CCHH)	H(CCHS)	106.2995	0.967	2	106.2995	0.934	2	108.9305	2.235	11	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(CH3)(H)2	S(C[5,6]C[5,6]C[5]C[6])(CCHH)	H(CCHS)	C(SC[5,6])(CH3)(H)2	S(C[5,6]C[5,6]C[5]C[6])(CCHH)	H(CCHS)	109.7514	0.676	7	109.7514	0.457	7	108.9305	2.235	11	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(CSiHH)(H)2	S(C[5,6]N[5,6]C[5]C[6])(CCHH)	H(CCHS)	C(SC[5,6])(CSiHH)(H)2	S(C[5,6]N[5,6]C[5]C[6])(CCHH)	H(CCHS)	108.6880	0.023	2	108.6880	0.001	2	108.9305	2.235	11	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	H(CCHS)	109.0915	0.035	2	109.0915	0.001	2	108.9343	0.538	25	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6a]N[5]H)(CCHH)	H(CCHS)	C(SC[5])(CCHH)(H)2	S(C[5]C[5,6a]N[5]H)(CCHH)	H(CCHS)	108.8112	0.879	16	108.8112	0.773	16	108.9343	0.538	25	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CH3)(H)2	S(C[5]C[5,5,6]C[5]H)(CCHH)	H(CCHS)	C(SC[5])(CH3)(H)2	S(C[5]C[5,5,6]C[5]H)(CCHH)	H(CCHS)	109.1975	0.192	2	109.1975	0.037	2	108.9343	0.538	25	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CH3)(H)2	S(C[5]C[5,5]O[5]H)(CCHH)	H(CCHS)	C(SC[5])(CH3)(H)2	S(C[5]C[5,5]O[5]H)(CCHH)	H(CCHS)	108.6670	0.000	1	108.6670	0.000	1	108.9343	0.538	25	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CH3)(H)2	S(C[5]C[5]2H)(CCHH)	H(CCHS)	C(SC[5])(CH3)(H)2	S(C[5]C[5]2H)(CCHH)	H(CCHS)	109.5355	0.165	2	109.5355	0.027	2	108.9343	0.538	25	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CHHS)(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	H(CCHS)	C(SC[5])(CHHS)(H)2	S(C[5]C[5,6a]C[6a]C[5])(CCHH)	H(CCHS)	109.0315	0.016	2	109.0315	0.000	2	108.9343	0.538	25	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6,6]-4:C-4:	C-4:	C(SC[6,6])(CHHS)(H)2	S(C[6,6]C[3x6]2S)(CCHH)	H(CCHS)	C(SC[6,6])(CHHS)(H)2	S(C[6,6]C[3x6]2S)(CCHH)	H(CCHS)	109.7122	0.318	8	109.7122	0.101	8	109.7122	0.101	8	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[5,6]C[6,6]H)(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[5,6]C[6,6]H)(CCHH)	H(CCHS)	107.0825	2.204	2	107.0825	4.858	2	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6,6a]2H)(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6,6a]2H)(CCHH)	H(CCHS)	108.5457	0.291	4	108.5457	0.085	4	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6,6a]C[6]H)(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6,6a]C[6]H)(CCHH)	H(CCHS)	108.8847	0.100	4	108.8847	0.010	4	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6]2Ru)(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6]2Ru)(CCHH)	H(CCHS)	110.1246	0.176	18	110.1246	0.031	18	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CCHH)(H)2	S(C[6]C[6a]C[6]2)(CCHH)	H(CCHS)	C(SC[6])(CCHH)(H)2	S(C[6]C[6a]C[6]2)(CCHH)	H(CCHS)	109.7945	0.011	2	109.7945	0.000	2	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[5,6]O[6]H)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[5,6]O[6]H)(CCHH)	H(CCHS)	111.5095	0.049	2	111.5095	0.002	2	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6,6a]C[6]H)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6,6a]C[6]H)(CCHH)	H(CCHS)	108.7592	0.061	4	108.7592	0.004	4	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6]2Cr)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6]2Cr)(CCHH)	H(CCHS)	108.6068	0.108	4	108.6068	0.012	4	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6]3)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6]3)(CCHH)	H(CCHS)	110.1070	0.019	4	110.1070	0.000	4	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6]O[6]H)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6]O[6]H)(CCHH)	H(CCHS)	109.4858	0.612	11	109.4858	0.374	11	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CH3)(H)2	S(C[6]C[6]S[6]C)(CCHH)	H(CCHS)	C(SC[6])(CH3)(H)2	S(C[6]C[6]S[6]C)(CCHH)	H(CCHS)	109.9250	0.006	2	109.9250	0.000	2	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	C[6]-4:C-4:	C-4:	C(SC[6])(CHHO)(H)2	S(C[6]C[5,6]C[6]H)(CCHH)	H(CCHS)	C(SC[6])(CHHO)(H)2	S(C[6]C[5,6]C[6]H)(CCHH)	H(CCHS)	109.1160	0.031	2	109.1160	0.001	2	109.5094	0.846	59	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	Ge[4]-4:C-4:	C-4:	C(SGe[4])(CH3)(H)2	S(Ge[4]N[4]2S)(CCHH)	H(CCHS)	C(SGe[4])(CH3)(H)2	S(Ge[4]N[4]2S)(CCHH)	H(CCHS)	109.6375	0.090	4	109.6375	0.008	4	109.6375	0.008	4	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	4:4:	4:	S-2:C-4:H-1:H-1:	In[5]-4:C-4:	C-4:	C(SIn[5])(CHHN)(H)2	S(In[5]N[5]S[5]Cl)(CCHH)	H(CCHS)	C(SIn[5])(CHHN)(H)2	S(In[5]N[5]S[5]Cl)(CCHH)	H(CCHS)	108.6335	0.030	2	108.6335	0.001	2	108.6335	0.001	2	109.3035	0.885	111	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	5:4:	4:	S-2:C-4:H-1:H-1:	C[3,3,5,5,6,6]-5:C-4:	C-4:	C(SC[3,3,5,5,6,6])(CMnCH)(H)2	S(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Mn)(CCHH)	H(CCHS)	C(SC[3,3,5,5,6,6])(CMnCH)(H)2	S(C[3,3,5,5,6,6]B[3x3,5x5,6,6]2B[5x3,5x5]Mn)(CCHH)	H(CCHS)	109.3240	0.024	2	109.3240	0.001	2	109.3240	0.001	2	109.3240	0.001	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:1:1:	6:4:	4:	S-2:C-4:H-1:H-1:	B[5x3,5x5,20x6]-6:C-4:	C-4:	C(SB[5x3,5x5,20x6])(CHHP)(H)2	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)	H(CCHS)	C(SB[5x3,5x5,20x6])(CHHP)(H)2	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCHH)	H(CCHS)	109.6277	0.077	4	109.6277	0.006	4	109.6277	0.006	4	109.6277	0.006	4	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:3:1:	3:4:	4:	S-2:C-4:C-3:H-1:	N[5]-3:C-4:	C-4:	C(SN[5])(CCHN)(CCH)(H)	S(N[5]C[5]2)(CCCH)	H(CCCS)	C(SN[5])(CCHN)(CCH)(H)	S(N[5]C[5]2)(CCCH)	H(CCCS)	109.2440	0.000	1	109.2440	0.000	1	109.2440	0.000	1	109.2440	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:3:1:	4:4:	4:	S-2:C-4:C-3:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CH3)(CNO)(H)	S(C[5]C[5,6a]C[5]2)(CCCH)	H(CCCS)	C(SC[5])(CH3)(CNO)(H)	S(C[5]C[5,6a]C[5]2)(CCCH)	H(CCCS)	108.1170	0.000	1	108.1170	0.000	1	108.1170	0.000	1	108.1170	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:3:1:	5:4:	4:	S-2:C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-4:	C-4:	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)	H(CCCS)	C(SC[3x3,4,3x5,14x6])(CCoCH)(COO)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)	H(CCCS)	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	107.5270	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:4:1:	3:4:	4:	S-2:C-4:C-4:H-1:	N[5]-3:C-4:	C-4:	C(SN[5])(CH3)2(H)	S(N[5]C[5]2)(CCCH)	H(CCCS)	C(SN[5])(CH3)2(H)	S(N[5]C[5]2)(CCCH)	H(CCCS)	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	109.1640	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:4:1:	4:4:	4:	S-2:C-4:C-4:H-1:	C[5,6]-4:C-4:	C-4:	C(SC[5,6])(CH3)2(H)	S(C[5,6]C[6,6a]C[5,6]N[5])(CCCH)	H(CCCS)	C(SC[5,6])(CH3)2(H)	S(C[5,6]C[6,6a]C[5,6]N[5])(CCCH)	H(CCCS)	109.1500	0.000	1	109.1500	0.000	1	109.1500	0.000	1	109.3608	0.704	9	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:4:1:	4:4:	4:	S-2:C-4:C-4:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CH3)2(H)	S(C[5]C[5,6a]N[5]H)(CCCH)	H(CCCS)	C(SC[5])(CH3)2(H)	S(C[5]C[5,6a]N[5]H)(CCCH)	H(CCCS)	107.5730	0.000	1	107.5730	0.000	1	109.3871	0.797	8	109.3608	0.704	9	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:4:1:	4:4:	4:	S-2:C-4:C-4:H-1:	C[5]-4:C-4:	C-4:	C(SC[5])(CH3)2(H)	S(C[5]C[5]2Fe)(CCCH)	H(CCCS)	C(SC[5])(CH3)2(H)	S(C[5]C[5]2Fe)(CCCH)	H(CCCS)	109.6463	0.550	7	109.6463	0.303	7	109.3871	0.797	8	109.3608	0.704	9	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	2:4:4:1:	5:4:	4:	S-2:C-4:C-4:H-1:	C[3x3,3x5,12x6]-5:C-4:	C-4:	C(SC[3x3,3x5,12x6])(CH3)2(H)	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCCH)	H(CCCS)	C(SC[3x3,3x5,12x6])(CH3)2(H)	S(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCCH)	H(CCCS)	108.0920	0.000	1	108.0920	0.000	1	108.0920	0.000	1	108.0920	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	3:4:	4:	C-3:S-2:H-1:H-1:	As-3:C-4:	C-4:	C(CC[6]H)(SAs)(H)2	S(AsClS)(CCHH)	H(CCHS)	C(CC[6]H)(SAs)(H)2	S(AsClS)(CCHH)	H(CCHS)	105.6065	5.793	2	105.6065	33.563	2	105.6065	33.563	2	105.6065	33.563	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:1:	4:	C-3:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(COO)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(COO)(SH)(H)2	S(CCHH)(H)	H(CCHS)	107.1320	0.352	2	107.1320	0.124	2	107.1320	0.124	2	108.2769	0.493	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:1:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(C[6a]C[6,6,6a]C[6a])(SH)(H)2	S(CC[6a]HH)(H)	H(CC[6a]HS)	C(C[6a]C[6,6,6a]C[6a])(SH)(H)2	S(CC[6a]HH)(H)	H(CC[6a]HS)	108.4518	0.383	6	108.4518	0.147	6	108.5631	0.148	8	108.2769	0.493	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:1:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(C[6a]C[6a]2)(SH)(H)2	S(CC[6a]HH)(H)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SH)(H)2	S(CC[6a]HH)(H)	H(CC[6a]HS)	108.8970	0.021	2	108.8970	0.000	2	108.5631	0.148	8	108.2769	0.493	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C-3:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CCC)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CCC)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	108.4627	0.195	8	108.4627	0.038	8	108.8269	0.594	12	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C-3:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CCH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CCH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	108.6775	0.023	2	108.6775	0.001	2	108.8269	0.594	12	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C-3:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CC[6a]O)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	110.4330	0.006	2	110.4330	0.000	2	108.8269	0.594	12	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CCH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CCH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	106.1685	4.226	4	106.1685	17.855	4	107.1165	10.895	8	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CC[6a]N)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CC[6a]N)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.0645	2.274	4	108.0645	5.171	4	107.1165	10.895	8	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[5a]-3:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(C[5a]C[5a]2)(SC)(H)2	S(CC[5a]HH)(CN)	H(CC[5a]HS)	C(C[5a]C[5a]2)(SC)(H)2	S(CC[5a]HH)(CN)	H(CC[5a]HS)	108.5935	0.060	2	108.5935	0.004	2	108.5935	0.004	2	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN)	H(CC[6a]HS)	108.5604	0.414	5	108.5604	0.172	5	108.5604	0.172	5	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a,6a]C[6a])(SS)(H)2	S(CC[6a]HH)(SC)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SS)(H)2	S(CC[6a]HH)(SC)	H(CC[6a]HS)	108.7355	0.679	12	108.7355	0.462	12	108.3648	2.917	61	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC)	H(CC[6a]HS)	108.1273	2.037	40	108.1273	4.148	40	108.3648	2.917	61	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC[6a])	H(CC[6a]HS)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC[6a])	H(CC[6a]HS)	108.7105	0.018	2	108.7105	0.000	2	108.3648	2.917	61	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SRu)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SRu)	H(CC[6a]HS)	109.6685	0.029	2	109.6685	0.001	2	108.3648	2.917	61	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:2:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SS)	H(CC[6a]HS)	108.7158	0.088	5	108.7158	0.008	5	108.3648	2.917	61	108.3306	3.146	88	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:As-3:	C-4:	C(C[6a]C[6a,6a]C[6a])(SAs)(H)2	S(CC[6a]HH)(AsClS)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SAs)(H)2	S(CC[6a]HH)(AsClS)	H(CC[6a]HS)	108.5830	0.173	4	108.5830	0.030	4	108.0947	3.840	135	108.0947	3.840	135	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:As-3:	C-4:	C(C[6a]C[6a]2)(SAs)(H)2	S(CC[6a]HH)(AsCl2)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SAs)(H)2	S(CC[6a]HH)(AsCl2)	H(CC[6a]HS)	105.9090	3.476	2	105.9090	12.084	2	108.0947	3.840	135	108.0947	3.840	135	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:As-3:	C-4:	C(C[6a]C[6a]2)(SAs)(H)2	S(CC[6a]HH)(AsClS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SAs)(H)2	S(CC[6a]HH)(AsClS)	H(CC[6a]HS)	108.1782	1.642	83	108.1782	2.695	83	108.0947	3.840	135	108.0947	3.840	135	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:3:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:As-3:	C-4:	C(C[6a]C[6a]2)(SAs)(H)2	S(CC[6a]HH)(AsSS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SAs)(H)2	S(CC[6a]HH)(AsSS)	H(CC[6a]HS)	107.9966	2.449	46	107.9966	5.997	46	108.0947	3.840	135	108.0947	3.840	135	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCC)(SC)(H)2	S(CCHH)(CF3)	H(CCHS)	C(CCC)(SC)(H)2	S(CCHH)(CF3)	H(CCHS)	110.1405	0.078	2	110.1405	0.006	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CCH)(SC)(H)2	S(CCHH)2	H(CCHS)	108.4569	1.343	8	108.4569	1.803	8	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCH)(SC)(H)2	S(CC[6a]CH)(CCHH)	H(CCHS)	C(CCH)(SC)(H)2	S(CC[6a]CH)(CCHH)	H(CCHS)	107.9045	0.030	2	107.9045	0.001	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCO)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CCO)(SC)(H)2	S(CCHH)2	H(CCHS)	108.3567	0.085	3	108.3567	0.007	3	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[5]O)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC[5]O)(SC)(H)2	S(CCHH)2	H(CCHS)	105.6285	4.492	4	105.6285	20.180	4	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6a]C)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CC[6a]C)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	109.0405	0.009	2	109.0405	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6a]N)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC[6a]N)(SC)(H)2	S(CCHH)2	H(CCHS)	109.4620	0.242	3	109.4620	0.058	3	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6a]O)(SC)(H)2	S(CC[6a]CH)(CCHH)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CC[6a]CH)(CCHH)	H(CCHS)	109.6835	0.013	2	109.6835	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6a]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CC[6a]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	109.9750	0.011	2	109.9750	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHH)(SC)(H)2	S(CCCS)(CCHH)	H(CCHS)	C(CHH)(SC)(H)2	S(CCCS)(CCHH)	H(CCHS)	113.1355	0.006	2	113.1355	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHS)(SC)(H)2	S(CCHH)(CHHN)	H(CCHS)	C(CHS)(SC)(H)2	S(CCHH)(CHHN)	H(CCHS)	101.8966	6.306	4	101.8966	39.760	4	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CNO)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CNO)(SC)(H)2	S(CCHH)2	H(CCHS)	108.1846	0.492	9	108.1846	0.242	9	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CNO)(SC)(H)2	S(CC[5a]C[6a]H)(CCHH)	H(CCHS)	C(CNO)(SC)(H)2	S(CC[5a]C[6a]H)(CCHH)	H(CCHS)	78.6439	7.740	2	78.6439	59.911	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CNO)(SC)(H)2	S(CC[6a]2H)(CCHH)	H(CCHS)	C(CNO)(SC)(H)2	S(CC[6a]2H)(CCHH)	H(CCHS)	108.9760	0.018	2	108.9760	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CNO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CNO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	109.6273	0.233	6	109.6273	0.054	6	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5a]C)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CN[5a]C)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.4200	0.000	1	108.4200	0.000	1	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[6]O)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CN[6]O)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	109.1920	0.016	2	109.1920	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[6]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CN[6]O)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	109.0655	0.080	2	109.0655	0.006	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CCCH)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CCCH)(CCHH)	H(CCHS)	109.5985	0.015	2	109.5985	0.000	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	108.6093	0.043	4	108.6093	0.002	4	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CCHH)2	H(CCHS)	C(COO)(SC)(H)2	S(CCHH)2	H(CCHS)	108.5444	1.717	31	108.5444	2.949	31	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	108.3420	0.347	4	108.3420	0.120	4	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[6a]2H)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[6a]2H)(CCHH)	H(CCHS)	109.1465	0.023	2	109.1465	0.001	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.6943	1.675	10	108.6943	2.807	10	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[6a]HN)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[6a]HN)(CCHH)	H(CCHS)	108.1970	0.038	2	108.1970	0.001	2	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(COO)(SC)(H)2	S(CC[6a]HS)(CCHH)	H(CCHS)	C(COO)(SC)(H)2	S(CC[6a]HS)(CCHH)	H(CCHS)	108.4053	0.048	3	108.4053	0.002	3	107.9422	20.845	116	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]N[5])(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	C(C[5]C[5]N[5])(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	109.2580	0.428	4	109.2580	0.183	4	108.9627	0.102	36	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]S[5])(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	C(C[5]C[5]S[5])(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	108.9226	0.318	19	108.9226	0.101	19	108.9627	0.102	36	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]N[5]2)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	C(C[5]N[5]2)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	108.7635	0.036	2	108.7635	0.001	2	108.9627	0.102	36	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]N[5]2)(SC)(H)2	S(CC[5]HH)2	H(CC[5]HS)	C(C[5]N[5]2)(SC)(H)2	S(CC[5]HH)2	H(CC[5]HS)	108.9607	0.273	11	108.9607	0.074	11	108.9627	0.102	36	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CC[5a]HS)	108.8297	0.148	3	108.8297	0.022	3	109.0808	0.526	15	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CC[5a]HS)	109.4588	0.932	4	109.4588	0.869	4	109.0808	0.526	15	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC)(H)2	S(CC[5a]HH)(CC[6a]HH)	H(CC[5a]HS)	C(C[5a]C[5a]S[5a])(SC)(H)2	S(CC[5a]HH)(CC[6a]HH)	H(CC[5a]HS)	108.4825	0.141	4	108.4825	0.020	4	109.0808	0.526	15	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5a]N[5a]S[5a])(SC)(H)2	S(CC[5a]HH)2	H(CC[5a]HS)	C(C[5a]N[5a]S[5a])(SC)(H)2	S(CC[5a]HH)2	H(CC[5a]HS)	109.4895	0.774	4	109.4895	0.599	4	109.0808	0.526	15	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	114.6083	5.039	6	114.6083	25.388	6	110.1841	11.091	52	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)(CCHH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)(CCHH)	H(CC[6]HS)	109.4194	0.345	17	109.4194	0.119	17	110.1841	11.091	52	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)2	H(CC[6]HS)	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6]HH)2	H(CC[6]HS)	108.7672	0.345	17	108.7672	0.119	17	110.1841	11.091	52	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]N[6])(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	114.0920	4.572	6	114.0920	20.900	6	110.1841	11.091	52	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]N[6]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	C(C[6]N[6]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	108.0330	3.145	6	108.0330	9.894	6	110.1841	11.091	52	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a,6a]2)(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	C(C[6a]C[6a,6a]2)(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	107.9403	0.238	4	107.9403	0.056	4	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CC[6a]HS)	106.0785	3.737	2	106.0785	13.966	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	C(C[6a]C[6a,6a]C[6a])(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	109.4513	0.237	4	109.4513	0.056	4	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[3x6]HH)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[3x6]HH)(CC[6a]HH)	H(CC[6a]HS)	109.2890	0.008	2	109.2890	0.000	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]HS)	109.3779	0.885	10	109.3779	0.783	10	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC3)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC3)	H(CC[6a]HS)	110.0226	0.219	24	110.0226	0.048	24	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCCH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCCH)	H(CC[6a]HS)	108.7388	0.359	10	108.7388	0.129	10	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCCN)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCCN)	H(CC[6a]HS)	108.1480	0.016	2	108.1480	0.000	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CC[6a]HS)	108.7320	1.074	140	108.7320	1.153	140	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]CH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]CH)	H(CC[6a]HS)	108.8300	0.011	2	108.8300	0.000	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[5]HH)	H(CC[6a]HS)	109.7980	0.033	2	109.7980	0.001	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6a]HS)	111.4145	5.658	20	111.4145	32.012	20	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6a]HS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CC[6a]HS)	H(CC[6a]HS)	108.6350	0.082	2	108.6350	0.007	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CH3)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CH3)	H(CC[6a]HS)	108.9645	0.262	11	108.9645	0.068	11	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CHHS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CHHS)	H(CC[6a]HS)	108.5794	0.188	8	108.5794	0.035	8	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CN[5a]HH)	H(CC[6a]HS)	105.6319	5.956	4	105.6319	35.478	4	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNiNS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CNiNS)	H(CC[6a]HS)	109.9718	0.385	4	109.9718	0.148	4	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CRuNS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)(CRuNS)	H(CC[6a]HS)	109.7845	0.057	2	109.7845	0.003	2	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	108.6670	2.426	271	108.6670	5.886	271	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[5a]HH)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[5a]HH)(CC[6a]HH)	H(CC[6a]HS)	109.1352	0.326	4	109.1352	0.106	4	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CC[6a]HS)	108.5002	1.072	29	108.5002	1.148	29	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CH3)	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)(CH3)	H(CC[6a]HS)	108.9013	0.076	4	108.9013	0.006	4	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	C(C[6a]C[6a]N[6a])(SC)(H)2	S(CC[6a]HH)2	H(CC[6a]HS)	110.9531	3.129	14	110.9531	9.788	14	108.8932	5.165	575	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(PC[5]OS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(PC[5]OS)	H(CC[6a]HS)	110.1670	0.000	1	110.1670	0.000	1	109.3363	0.326	23	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(PC[5]SS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(PC[5]SS)	H(CC[6a]HS)	109.3671	0.500	18	109.3671	0.250	18	109.3363	0.326	23	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(PC[6a]SS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(PC[6a]SS)	H(CC[6a]HS)	108.3320	0.011	2	108.3320	0.000	2	109.3363	0.326	23	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(POOS)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SP)(H)2	S(CC[6a]HH)(POOS)	H(CC[6a]HS)	109.6485	0.013	2	109.6485	0.000	2	109.3363	0.326	23	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-4:	C-4:	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC[6a]OO)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SC[6a]OO)	H(CC[6a]HS)	110.1120	0.010	2	110.1120	0.000	2	109.4973	1.133	3	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C-4:S-4:	C-4:	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SPtOO)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SS)(H)2	S(CC[6a]HH)(SPtOO)	H(CC[6a]HS)	108.2680	0.000	1	108.2680	0.000	1	109.4973	1.133	3	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5,6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5,6])(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5,6])(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)	H(CC[6a]HS)	109.8240	0.281	4	109.8240	0.079	4	109.8240	0.079	4	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5,6a]C[5]C)(CC[6a]HH)	H(CC[6a]HS)	109.9800	0.037	4	109.9800	0.001	4	109.5528	0.435	13	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5,6a]C[5]H)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5,6a]C[5]H)(CC[6a]HH)	H(CC[6a]HS)	109.2602	0.569	4	109.2602	0.324	4	109.5528	0.435	13	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5]2H)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5]2H)(CC[6a]HH)	H(CC[6a]HS)	108.8620	0.532	3	108.8620	0.283	3	109.5528	0.435	13	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5]N[5]C)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[5])(H)2	S(C[5]C[5]N[5]C)(CC[6a]HH)	H(CC[6a]HS)	110.3200	0.008	2	110.3200	0.000	2	109.5528	0.435	13	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]2Cr)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]2Cr)(CC[6a]HH)	H(CC[6a]HS)	109.7301	0.769	9	109.7301	0.591	9	109.7919	0.469	24	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]2H)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]2H)(CC[6a]HH)	H(CC[6a]HS)	109.7353	0.746	11	109.7353	0.557	11	109.7919	0.469	24	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]N[6]C)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]N[6]C)(CC[6a]HH)	H(CC[6a]HS)	109.9610	0.017	2	109.9610	0.000	2	109.7919	0.469	24	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]O[6]H)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SC[6])(H)2	S(C[6]C[6]O[6]H)(CC[6a]HH)	H(CC[6a]HS)	110.2120	0.069	2	110.2120	0.005	2	109.7919	0.469	24	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	C[6a]-3:S-2:H-1:H-1:	P[5]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SP[5])(H)2	S(P[5]S[5]2S)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SP[5])(H)2	S(P[5]S[5]2S)(CC[6a]HH)	H(CC[6a]HS)	108.1015	0.009	2	108.1015	0.000	2	108.1015	0.000	2	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	H(CHNS)	C(NCC)(SC)(H)2	S(CCHH)(CHHN)	H(CHNS)	106.1516	4.026	34	106.1516	16.209	34	107.1340	21.775	40	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(NCH)(SC)(H)2	S(CHHN)(CH3)	H(CHNS)	C(NCH)(SC)(H)2	S(CHHN)(CH3)	H(CHNS)	108.6050	0.014	2	108.6050	0.000	2	107.1340	21.775	40	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	H(CHNS)	C(NCO)(SC)(H)2	S(CCHH)(CHHN)	H(CHNS)	114.7482	3.885	4	114.7482	15.092	4	107.1340	21.775	40	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N[5]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(N[5]C[5]S[5])(SC)(H)2	S(CN[5]HH)(CH3)	H(CN[5]HS)	C(N[5]C[5]S[5])(SC)(H)2	S(CN[5]HH)(CH3)	H(CN[5]HS)	108.6140	0.013	2	108.6140	0.000	2	108.6140	0.000	2	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N[5]-3:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(N[5]C[5]2)(SP)(H)2	S(CN[5]HH)(POOS)	H(CN[5]HS)	C(N[5]C[5]2)(SP)(H)2	S(CN[5]HH)(POOS)	H(CN[5]HS)	108.8665	0.009	2	108.8665	0.000	2	108.8665	0.000	2	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(SC)(H)2	S(CC[6a]HH)(CN[5a]HH)	H(CN[5a]HS)	C(N[5a]C[5a,6a]C[5a])(SC)(H)2	S(CC[6a]HH)(CN[5a]HH)	H(CN[5a]HS)	106.0168	4.273	4	106.0168	18.258	4	107.4676	10.233	8	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(N[5a]C[5a]N[5a])(SC)(H)2	S(CN[5a]HH)(CH3)	H(CN[5a]HS)	C(N[5a]C[5a]N[5a])(SC)(H)2	S(CN[5a]HH)(CH3)	H(CN[5a]HS)	108.9725	0.053	2	108.9725	0.003	2	107.4676	10.233	8	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N[5a]-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(N[5a]N[5a]2)(SC)(H)2	S(CN[5a]HH)(CH3)	H(CN[5a]HS)	C(N[5a]N[5a]2)(SC)(H)2	S(CN[5a]HH)(CH3)	H(CN[5a]HS)	108.8645	0.018	2	108.8645	0.000	2	107.4676	10.233	8	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	N[5a]-3:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(N[5a]C[5a]N[5a])(SP)(H)2	S(CN[5a]HH)(POOS)	H(CN[5a]HS)	C(N[5a]C[5a]N[5a])(SP)(H)2	S(CN[5a]HH)(POOS)	H(CN[5a]HS)	108.9333	0.403	4	108.9333	0.162	4	108.9333	0.162	4	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	S-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SCC)(SC)(H)2	S(CHHS)(CH3)	H(CHSS)	C(SCC)(SC)(H)2	S(CHHS)(CH3)	H(CHSS)	109.4352	0.065	4	109.4352	0.004	4	108.4934	0.694	14	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	S-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SCO)(SC)(H)2	S(CHHS)(CH3)	H(CHSS)	C(SCO)(SC)(H)2	S(CHHS)(CH3)	H(CHSS)	109.2505	0.016	2	109.2505	0.000	2	108.4934	0.694	14	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	S-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SFe2)(SC)(H)2	S(CHHS)2	H(CHSS)	C(SFe2)(SC)(H)2	S(CHHS)2	H(CHSS)	107.8333	0.343	8	107.8333	0.118	8	108.4934	0.694	14	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	4:4:	4:	Se-3:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SeFe2)(SC)(H)2	S(CSeHH)2	H(CSeHS)	C(SeFe2)(SC)(H)2	S(CSeHH)2	H(CSeHS)	108.1468	0.363	5	108.1468	0.132	5	108.1468	0.132	5	108.8024	7.748	938	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:1:1:	6:4:	4:	C[6a]-3:S-2:H-1:H-1:	In[4]-6:C-4:	C-4:	C(C[6a]C[6a]2)(SIn[4])(H)2	S(In[4]Cl[4]2Cl2S)(CC[6a]HH)	H(CC[6a]HS)	C(C[6a]C[6a]2)(SIn[4])(H)2	S(In[4]Cl[4]2Cl2S)(CC[6a]HH)	H(CC[6a]HS)	108.6015	0.081	2	108.6015	0.007	2	108.6015	0.007	2	108.6015	0.007	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:2:1:	4:4:	4:	C-3:S-2:S-2:H-1:	C-4:C-4:	C-4:	C(CCO)(SC)2(H)	S(CCHS)(CH3)	H(CCSS)	C(CCO)(SC)2(H)	S(CCHS)(CH3)	H(CCSS)	108.5200	0.016	2	108.5200	0.000	2	108.5200	0.000	2	108.2530	1.785	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:2:1:	4:4:	4:	C[6a]-3:C-2:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CC)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	105.2950	0.000	1	105.2950	0.000	1	105.2950	0.000	1	108.2530	1.785	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:2:1:	4:4:	4:	C[6a]-3:S-2:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HH)(CC[6a]HS)	H(CC[6a]SS)	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HH)(CC[6a]HS)	H(CC[6a]SS)	108.5645	0.011	2	108.5645	0.000	2	108.8590	0.116	4	108.2530	1.785	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:2:1:	4:4:	4:	C[6a]-3:S-2:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HS)(CCHH)	H(CC[6a]SS)	C(C[6a]C[6a]2)(SC)2(H)	S(CC[6a]HS)(CCHH)	H(CC[6a]SS)	109.1535	0.023	2	109.1535	0.001	2	108.8590	0.116	4	108.2530	1.785	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:4:1:	4:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	S(C[6]C[6]O[6]H)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6])(CF3)(H)	S(C[6]C[6]O[6]H)(CC[6a]CH)	H(CC[6a]CS)	107.0010	0.000	1	107.0010	0.000	1	107.9530	1.813	2	107.9530	1.813	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:2:4:1:	4:4:	4:	C[6a]-3:S-2:C-4:H-1:	C[6]-4:C-4:	C-4:	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	S(C[6]C[6a]C[6]2)(CC[6a]CH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(SC[6])(CHHN)(H)	S(C[6]C[6a]C[6]2)(CC[6a]CH)	H(CC[6a]CS)	108.9050	0.000	1	108.9050	0.000	1	107.9530	1.813	2	107.9530	1.813	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:2:	4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a]2)2(SS)(H)	S(CC[6a]2H)(SC)	H(CC[6a]2S)	C(C[6a]C[6a]2)2(SS)(H)	S(CC[6a]2H)(SC)	H(CC[6a]2S)	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C-3:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(CC[3]O)(CNO)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	C(CC[3]O)(CNO)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	107.6320	0.000	1	107.6320	0.000	1	107.4436	0.703	5	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C-3:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(CC[6a]N)(COO)(SC)(H)	S(CC[6a]HH)(CCCH)	H(CCCS)	C(CC[6a]N)(COO)(SC)(H)	S(CC[6a]HH)(CCCH)	H(CCCS)	106.6370	0.649	2	106.6370	0.421	2	107.4436	0.703	5	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C-3:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(CC[6a]O)(CNO)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	C(CC[6a]O)(CNO)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	108.1560	0.192	2	108.1560	0.037	2	107.4436	0.703	5	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[5a]-3:C[6a]-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	S(CC[5a]C[6a]H)(CCHH)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	S(CC[5a]C[6a]H)(CCHH)	H(CC[5a]C[6a]S)	106.8320	0.000	1	106.8320	0.000	1	106.8320	0.000	1	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[3x6]-4:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	H(CC[5a]C[6a]S)	108.2820	0.000	1	108.2820	0.000	1	108.2820	0.000	1	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCH)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	108.3520	0.000	1	108.3520	0.000	1	108.7387	0.119	3	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(COO)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	109.0130	0.000	1	109.0130	0.000	1	108.7387	0.119	3	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	C(C[6a]C[6a]O[6a])(COO)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	108.8510	0.000	1	108.8510	0.000	1	108.7387	0.119	3	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C[5]-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	S(CC[6a]C[5]H)(CCHH)	H(CC[6a]C[5]S)	C(C[6a]C[6a]2)(C[5]C[5]2)(SC)(H)	S(CC[6a]C[5]H)(CCHH)	H(CC[6a]C[5]S)	106.7860	1.226	2	106.7860	1.503	2	106.7860	1.503	2	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)(CCHH)	H(CC[6a]2S)	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)(CCHH)	H(CC[6a]2S)	106.9432	0.329	6	106.9432	0.108	6	106.9582	0.108	12	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)(CC[6a]3)	H(CC[6a]2S)	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)(CC[6a]3)	H(CC[6a]2S)	107.0910	0.095	2	107.0910	0.009	2	106.9582	0.108	12	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:C[6a]-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)2	H(CC[6a]2S)	C(C[6a]C[6a]2)2(SC)(H)	S(CC[6a]2H)2	H(CC[6a]2S)	106.9142	0.445	4	106.9142	0.198	4	106.9582	0.108	12	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(NCC)(SC)(H)	S(CC[6a]HN)(CCCH)	H(CC[6a]NS)	C(C[6a]C[6a]2)(NCC)(SC)(H)	S(CC[6a]HN)(CCCH)	H(CC[6a]NS)	106.7430	0.000	1	106.7430	0.000	1	106.0197	3.639	6	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(NCH)(SC)(H)	S(CC[6a]HN)(CCHH)	H(CC[6a]NS)	C(C[6a]C[6a]2)(NCH)(SC)(H)	S(CC[6a]HN)(CCHH)	H(CC[6a]NS)	108.8020	0.000	1	108.8020	0.000	1	106.0197	3.639	6	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(NCS)(SC)(H)	S(CC[6a]HN)(CCCH)	H(CC[6a]NS)	C(C[6a]C[6a]2)(NCS)(SC)(H)	S(CC[6a]HN)(CCCH)	H(CC[6a]NS)	105.9300	0.000	1	105.9300	0.000	1	106.0197	3.639	6	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:3:2:1:	4:4:	4:	C[6a]-3:N-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	S(CC[6a]HN)(CC[3]HH)	H(CC[6a]NS)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	S(CC[6a]HN)(CC[3]HH)	H(CC[6a]NS)	104.8810	1.737	3	104.8810	3.016	3	106.0197	3.639	6	107.0579	1.429	30	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:1:	4:	C[6a]-3:Si-4:S-2:H-1:	C-4:H-1:	C-4:	C(C[6a]C[6a]2)(SiC[6a]2C)(SH)(H)	S(CC[6a]SiH)(H)	H(CC[6a]SiS)	C(C[6a]C[6a]2)(SiC[6a]2C)(SH)(H)	S(CC[6a]SiH)(H)	H(CC[6a]SiS)	107.2700	0.091	2	107.2700	0.008	2	107.2700	0.008	2	107.2700	0.008	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:2:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-2:	C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CN)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CN)	H(CC[6a]CS)	106.5420	0.000	1	106.5420	0.000	1	107.6290	0.933	3	107.7998	0.589	5	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:2:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-2:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	S(CC[6a]CH)(CN)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	S(CC[6a]CH)(CN)	H(CC[6a]CS)	107.9570	0.000	1	107.9570	0.000	1	107.6290	0.933	3	107.7998	0.589	5	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:2:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-2:	C-4:	C(C[6a]C[6a]2)(CHHO)(SC)(H)	S(CC[6a]CH)(CN)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CHHO)(SC)(H)	S(CC[6a]CH)(CN)	H(CC[6a]CS)	108.3880	0.000	1	108.3880	0.000	1	107.6290	0.933	3	107.7998	0.589	5	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:2:	4:	C[6a]-3:S-4:S-2:H-1:	C-4:S-2:	C-4:	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	S(CC[6a]HS)(SC)	H(CC[6a]SS)	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	S(CC[6a]HS)(SC)	H(CC[6a]SS)	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	107.7998	0.589	5	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:2:	4:	N[5a]-3:C-4:S-2:H-1:	C-4:S-2:	C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	S(CN[5a]CH)(SC)	H(CN[5a]CS)	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	S(CN[5a]CH)(SC)	H(CN[5a]CS)	107.6870	0.000	1	107.6870	0.000	1	107.6870	0.000	1	107.7998	0.589	5	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CC[5]O)(CH3)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	C(CC[5]O)(CH3)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	103.3580	0.000	1	103.3580	0.000	1	105.4055	8.385	2	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CC[6a]O)(CCHH)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	C(CC[6a]O)(CCHH)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	107.4530	0.000	1	107.4530	0.000	1	105.4055	8.385	2	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[5a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	S(CC[5a]CH)(CH3)	H(CC[5a]CS)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	S(CC[5a]CH)(CH3)	H(CC[5a]CS)	106.7370	0.000	1	106.7370	0.000	1	107.7680	2.126	2	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[5a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	S(CC[5a]CH)(CCHH)	H(CC[5a]CS)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	S(CC[5a]CH)(CCHH)	H(CC[5a]CS)	108.7990	0.000	1	108.7990	0.000	1	107.7680	2.126	2	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[5a]-3:C[6]-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	S(CC[5a]C[6]H)(CH3)	H(CC[5a]C[6]S)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	S(CC[5a]C[6]H)(CH3)	H(CC[5a]C[6]S)	108.1060	0.000	1	108.1060	0.000	1	108.1060	0.000	1	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6]-3:N[5]-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(N[5]C[5]2Cd)(SC)(H)	S(CC[6]N[5]H)(CCHH)	H(CC[6]N[5]S)	C(C[6]C[6]N[6])(N[5]C[5]2Cd)(SC)(H)	S(CC[6]N[5]H)(CCHH)	H(CC[6]N[5]S)	109.6820	0.000	1	109.6820	0.000	1	109.5525	0.034	2	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6]-3:N[5]-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6])(N[5]C[5]2Zn)(SC)(H)	S(CC[6]N[5]H)(CCHH)	H(CC[6]N[5]S)	C(C[6]C[6]N[6])(N[5]C[5]2Zn)(SC)(H)	S(CC[6]N[5]H)(CCHH)	H(CC[6]N[5]S)	109.4230	0.000	1	109.4230	0.000	1	109.5525	0.034	2	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCCH)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCCH)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	108.1665	0.169	2	108.1665	0.029	2	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CC3)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CC3)	H(CC[6a]CS)	107.5820	0.000	1	107.5820	0.000	1	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CCHH)	H(CC[6a]CS)	109.0960	0.000	1	109.0960	0.000	1	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CC[3]HH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHH)(SC)(H)	S(CC[6a]CH)(CC[3]HH)	H(CC[6a]CS)	108.0005	0.497	2	108.0005	0.247	2	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CCHS)(SC)(H)	S(CC[6a]CH)(CF3)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CCHS)(SC)(H)	S(CC[6a]CH)(CF3)	H(CC[6a]CS)	106.4230	0.587	2	106.4230	0.344	2	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	S(CC[6a]CH)(CH3)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CC[6a]HH)(SC)(H)	S(CC[6a]CH)(CH3)	H(CC[6a]CS)	107.8820	0.000	1	107.8820	0.000	1	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CF3)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CF3)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	107.6820	0.000	1	107.6820	0.000	1	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CH3)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CH3)(SC)(H)	S(CC[6a]CH)(CH3)	H(CC[6a]CS)	108.2065	0.066	2	108.2065	0.004	2	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	C[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[6a]C[6a]2)(CHHN)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	C(C[6a]C[6a]2)(CHHN)(SC)(H)	S(CC[6a]CH)(CC[6a]HH)	H(CC[6a]CS)	109.4060	0.000	1	109.4060	0.000	1	107.9416	0.764	13	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	3:4:2:1:	4:4:	4:	N[6a]-3:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(N[6a]C[6a]2)(CCHO)(SC)(H)	S(CN[6a]CH)(CH3)	H(CN[6a]CS)	C(N[6a]C[6a]2)(CCHO)(SC)(H)	S(CN[6a]CH)(CH3)	H(CN[6a]CS)	108.1860	0.000	1	108.1860	0.000	1	108.1860	0.000	1	107.8564	1.888	21	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	2:4:	4:	C-4:S-2:H-1:H-1:	S-2:C-4:	C-4:	C(CCCH)(SS)(H)2	S(SN[5])(CCHH)	H(CCHS)	C(CCCH)(SS)(H)2	S(SN[5])(CCHH)	H(CCHS)	108.6995	0.011	2	108.6995	0.000	2	108.6527	0.007	3	108.6527	0.007	3	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	2:4:	4:	C-4:S-2:H-1:H-1:	S-2:C-4:	C-4:	C(CHHN)(SS)(H)2	S(SC[6a])(CCHH)	H(CCHS)	C(CHHN)(SS)(H)2	S(SC[6a])(CCHH)	H(CCHS)	108.5590	0.000	1	108.5590	0.000	1	108.6527	0.007	3	108.6527	0.007	3	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	3:4:	4:	C-4:S-2:H-1:H-1:	As-3:C-4:	C-4:	C(CC[6]HH)(SAs)(H)2	S(AsClS)(CCHH)	H(CCHS)	C(CC[6]HH)(SAs)(H)2	S(AsClS)(CCHH)	H(CCHS)	109.2655	5.850	2	109.2655	34.221	2	109.2655	34.221	2	109.2655	34.221	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CCCH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CCCH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	107.4860	1.394	2	107.4860	1.944	2	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CCHH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CCHH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	106.4097	2.848	43	106.4097	8.110	43	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CCHN)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CCHN)(SH)(H)2	S(CCHH)(H)	H(CCHS)	108.5135	0.798	75	108.5135	0.637	75	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CC[5]HO)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CC[5]HO)(SH)(H)2	S(CCHH)(H)	H(CCHS)	108.8660	0.013	2	108.8660	0.000	2	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CC[5x3,5x5,20x6]HH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CC[5x3,5x5,20x6]HH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	108.6345	0.023	2	108.6345	0.001	2	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CHHN)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CHHN)(SH)(H)2	S(CCHH)(H)	H(CCHS)	108.8390	1.419	16	108.8390	2.012	16	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CHHS)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CHHS)(SH)(H)2	S(CCHH)(H)	H(CCHS)	109.0525	0.142	4	109.0525	0.020	4	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CN[6]HH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CN[6]HH)(SH)(H)2	S(CCHH)(H)	H(CCHS)	109.1585	0.005	2	109.1585	0.000	2	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(CZrOO)(SH)(H)2	S(CCHH)(H)	H(CCHS)	C(CZrOO)(SH)(H)2	S(CCHH)(H)	H(CCHS)	107.9870	2.456	2	107.9870	6.034	2	107.9462	3.913	148	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C[3x6]-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(C[3x6]C[6,6]3)(SH)(H)2	S(CC[3x6]HH)(H)	H(CC[3x6]HS)	C(C[3x6]C[6,6]3)(SH)(H)2	S(CC[3x6]HH)(H)	H(CC[3x6]HS)	108.1278	0.125	5	108.1278	0.016	5	108.1278	0.016	5	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:1:	4:	C[5]-4:S-2:H-1:H-1:	C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(SH)(H)2	S(CC[5]HH)(H)	H(CC[5]HS)	C(C[5]C[5]O[5]H)(SH)(H)2	S(CC[5]HH)(H)	H(CC[5]HS)	107.6530	0.058	2	107.6530	0.003	2	107.6530	0.003	2	107.9482	3.738	155	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CC3)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CC3)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	108.3473	0.079	4	108.3473	0.006	4	108.3032	1.863	60	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CC)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CC)	H(CCHS)	108.1837	1.534	46	108.1837	2.353	46	108.3032	1.863	60	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	108.7215	0.043	2	108.7215	0.002	2	108.3032	1.863	60	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CCHO)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CCHO)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	108.6520	0.028	2	108.6520	0.001	2	108.3032	1.863	60	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CC[6]HH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CC[6]HH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	109.0550	0.239	4	109.0550	0.057	4	108.3032	1.863	60	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(CN[5a]HH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	C(CN[5a]HH)(SC)(H)2	S(CCHH)(CN)	H(CCHS)	108.6940	0.021	2	108.6940	0.000	2	108.3032	1.863	60	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CCCH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CCCH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.7707	0.130	4	108.7707	0.017	4	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CCCN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CCCN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.1983	0.040	4	108.1983	0.002	4	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CCHH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CCHH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.7685	0.379	27	108.7685	0.144	27	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CCHN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CCHN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.6219	0.591	43	108.6219	0.349	43	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CC[5]HH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CC[5]HH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	109.1068	0.044	4	109.1068	0.002	4	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CH3)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CH3)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.8550	0.014	2	108.8550	0.000	2	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CHHN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CHHN)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.8422	0.461	56	108.8422	0.212	56	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CHHO)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CHHO)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.9483	0.434	11	108.9483	0.189	11	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(CN[5a]HH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	C(CN[5a]HH)(SS)(H)2	S(CCHH)(SC)	H(CCHS)	108.6947	0.245	4	108.6947	0.060	4	108.7605	0.231	155	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C[5]-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[5]C[5]2Fe)(SS)(H)2	S(CC[5]HH)(SC)	H(CC[5]HS)	C(C[5]C[5]2Fe)(SS)(H)2	S(CC[5]HH)(SC)	H(CC[5]HS)	108.5498	0.310	4	108.5498	0.096	4	108.9313	0.252	8	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C[5]-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[5]C[5]2Ru)(SS)(H)2	S(CC[5]HH)(SRu)	H(CC[5]HS)	C(C[5]C[5]2Ru)(SS)(H)2	S(CC[5]HH)(SRu)	H(CC[5]HS)	109.5900	0.013	2	109.5900	0.000	2	108.9313	0.252	8	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C[5]-4:S-2:H-1:H-1:	C-4:S-2:	C-4:	C(C[5]C[5]N[5]H)(SS)(H)2	S(CC[5]HH)(SC)	H(CC[5]HS)	C(C[5]C[5]N[5]H)(SS)(H)2	S(CC[5]HH)(SC)	H(CC[5]HS)	109.0355	0.015	2	109.0355	0.000	2	108.9313	0.252	8	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(C[6]C[6]2C)(SC)(H)2	S(CC[6]HH)(CN)	H(CC[6]HS)	C(C[6]C[6]2C)(SC)(H)2	S(CC[6]HH)(CN)	H(CC[6]HS)	108.3620	0.031	4	108.3620	0.001	4	106.6985	19.565	8	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:2:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-2:	C-4:	C(C[6]C[6]O[6]H)(SC)(H)2	S(CC[6]HH)(CN)	H(CC[6]HS)	C(C[6]C[6]O[6]H)(SC)(H)2	S(CC[6]HH)(CN)	H(CC[6]HS)	105.0350	6.186	4	105.0350	38.272	4	106.6985	19.565	8	108.5762	1.405	231	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:In-3:	C-4:	C(CHHN)(SIn)(H)2	S(CCHH)(InIS)	H(CCHS)	C(CHHN)(SIn)(H)2	S(CCHH)(InIS)	H(CCHS)	108.7350	0.093	4	108.7350	0.009	4	108.6149	0.027	12	108.4228	0.723	16	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:In-3:	C-4:	C(CHHN)(SIn)(H)2	S(CCHH)(InSS)	H(CCHS)	C(CHHN)(SIn)(H)2	S(CCHH)(InSS)	H(CCHS)	108.5549	0.162	8	108.5549	0.026	8	108.6149	0.027	12	108.4228	0.723	16	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:N-3:	C-4:	C(CHHN)(SN)(H)2	S(CCHH)(NCS)	H(CCHS)	C(CHHN)(SN)(H)2	S(CCHH)(NCS)	H(CCHS)	106.3660	0.059	2	106.3660	0.004	2	106.3660	0.004	2	108.4228	0.723	16	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:3:	4:	C-4:S-2:H-1:H-1:	C-4:S-3:	C-4:	C(CCHH)(SS)(H)2	S(CCHH)(SCC)	H(CCHS)	C(CCHH)(SS)(H)2	S(CCHH)(SCC)	H(CCHS)	109.3265	0.066	2	109.3265	0.004	2	109.3265	0.004	2	108.4228	0.723	16	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	B-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(BC[6a]CC)(SC)(H)2	S(CBHH)(CC3)	H(CBHS)	C(BC[6a]CC)(SC)(H)2	S(CBHH)(CC3)	H(CBHS)	108.9209	0.180	8	108.9209	0.032	8	108.8107	0.046	14	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	B-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(BC[6a]CC)(SC)(H)2	S(CBHH)(CH3)	H(CBHS)	C(BC[6a]CC)(SC)(H)2	S(CBHH)(CH3)	H(CBHS)	108.6638	0.168	6	108.6638	0.028	6	108.8107	0.046	14	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	B-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(BC[6a]2C)(SC[6])(H)2	S(C[6]C[6]2Ru)(CBHH)	H(CBHS)	C(BC[6a]2C)(SC[6])(H)2	S(C[6]C[6]2Ru)(CBHH)	H(CBHS)	109.7430	0.000	1	109.7430	0.000	1	109.7430	0.000	1	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	B-4:C-4:	C-4:	C(CH3)(SB)(H)2	S(BC[5]CC)(CCHH)	H(CCHS)	C(CH3)(SB)(H)2	S(BC[5]CC)(CCHH)	H(CCHS)	108.8420	0.000	1	108.8420	0.000	1	109.3507	0.184	21	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	B-4:C-4:	C-4:	C(CH3)(SB)(H)2	S(BC[5]CS)(CCHH)	H(CCHS)	C(CH3)(SB)(H)2	S(BC[5]CS)(CCHH)	H(CCHS)	109.2987	0.395	8	109.2987	0.156	8	109.3507	0.184	21	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	B-4:C-4:	C-4:	C(CH3)(SB)(H)2	S(BC[5]SS)(CCHH)	H(CCHS)	C(CH3)(SB)(H)2	S(BC[5]SS)(CCHH)	H(CCHS)	109.4277	0.451	12	109.4277	0.203	12	109.3507	0.184	21	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:B-4:	C-4:	C(CH3)(SB)(H)2	S(CCHH)(BC3)	H(CCHS)	C(CH3)(SB)(H)2	S(CCHH)(BC3)	H(CCHS)	109.8485	0.019	2	109.8485	0.000	2	109.8485	0.000	2	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC3)(SC)(H)2	S(CCHH)(CF3)	H(CCHS)	C(CC3)(SC)(H)2	S(CCHH)(CF3)	H(CCHS)	108.7173	0.151	4	108.7173	0.023	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCCH)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CCCH)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.1930	0.107	8	108.1930	0.011	8	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CCCS)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCCS)(CCHH)	H(CCHS)	108.8919	0.648	10	108.8919	0.419	10	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	108.4324	0.676	7	108.4324	0.458	7	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CCHS)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CCHS)	H(CCHS)	109.7447	0.086	6	109.7447	0.007	6	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.7333	1.122	140	108.7333	1.260	140	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CCHH)(SC)(H)2	S(CCHH)2	H(CCHS)	108.8452	0.829	133	108.8452	0.687	133	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[5a]C[6a]C)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[5a]C[6a]C)(CCHH)	H(CCHS)	108.5890	0.146	2	108.5890	0.021	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CCHS)	109.1208	0.675	4	109.1208	0.455	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6]CH)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6]CH)(CCHH)	H(CCHS)	110.1130	0.023	2	110.1130	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6a]2S)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6a]2S)(CCHH)	H(CCHS)	108.9468	0.038	6	108.9468	0.001	6	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6a]C[5]H)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6a]C[5]H)(CCHH)	H(CCHS)	107.6845	0.021	2	107.6845	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.7715	0.479	36	108.7715	0.229	36	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHH)(SC)(H)2	S(CSiCO)(CCHH)	H(CCHS)	C(CCHH)(SC)(H)2	S(CSiCO)(CCHH)	H(CCHS)	108.8135	0.011	2	108.8135	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHN)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CCHN)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.5520	0.142	3	108.5520	0.020	3	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHN)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CCHN)(SC)(H)2	S(CCHH)2	H(CCHS)	108.1581	0.258	7	108.1581	0.066	7	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHN)(SC)(H)2	S(CC[5a]CH)(CCHH)	H(CCHS)	C(CCHN)(SC)(H)2	S(CC[5a]CH)(CCHH)	H(CCHS)	107.8430	0.004	2	107.8430	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHN)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	C(CCHN)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	109.4458	0.372	6	109.4458	0.139	6	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CCHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.6412	0.305	16	108.6412	0.093	16	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHO)(SC)(H)2	S(CCCH)(CCHH)	H(CCHS)	C(CCHO)(SC)(H)2	S(CCCH)(CCHH)	H(CCHS)	109.1907	0.710	7	109.1907	0.504	7	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHO)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	C(CCHO)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	109.7275	0.275	4	109.7275	0.075	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHO)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CCHO)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.3435	0.030	2	108.3435	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CCHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.1470	0.057	2	108.1470	0.003	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCHS)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CCHS)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.8875	0.028	2	108.8875	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCSS)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CCSS)(SC)(H)2	S(CCHH)2	H(CCHS)	108.1289	0.209	7	108.1289	0.044	7	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[4]HN)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	C(CC[4]HN)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	109.4980	0.035	2	109.4980	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[5]HH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CC[5]HH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.9310	0.574	22	108.9310	0.330	22	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[5]HN)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC[5]HN)(SC)(H)2	S(CCHH)2	H(CCHS)	108.2827	0.372	4	108.2827	0.139	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[5a]C[6a]S)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC[5a]C[6a]S)(SC)(H)2	S(CCHH)2	H(CCHS)	107.7767	0.133	4	107.7767	0.018	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[5a]HH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CC[5a]HH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	109.8505	0.012	2	109.8505	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[5a]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC[5a]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	104.9030	1.096	2	104.9030	1.201	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6]HH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CC[6]HH)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.9195	0.327	6	108.9195	0.107	6	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6]N[5]H)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CC[6]N[5]H)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.1545	0.037	2	108.1545	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6a]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CC[6a]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	108.4730	0.606	4	108.4730	0.368	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CC[6a]HH)(SC)(H)2	S(CC[6a]CC)(CCHH)	H(CCHS)	C(CC[6a]HH)(SC)(H)2	S(CC[6a]CC)(CCHH)	H(CCHS)	109.9710	0.038	2	109.9710	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CClHH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CClHH)(SC)(H)2	S(CCHH)2	H(CCHS)	109.1430	0.000	1	109.1430	0.000	1	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CCo2C)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CCo2C)(SC)(H)2	S(CCHH)2	H(CCHS)	109.3757	0.600	8	109.3757	0.360	8	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CF3)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CF3)(SC)(H)2	S(CCHH)2	H(CCHS)	108.7090	0.499	4	108.7090	0.249	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CF3)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	C(CF3)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	108.8125	0.050	2	108.8125	0.003	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CH3)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CH3)(SC)(H)2	S(CCHH)2	H(CCHS)	109.1668	0.954	29	109.1668	0.910	29	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[6a]2H)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[6a]2H)(CCHH)	H(CCHS)	109.4098	0.326	8	109.4098	0.106	8	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CH3)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	109.1753	0.480	4	109.1753	0.231	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CH3)(SC)(H)2	S(CFeNS)(CCHH)	H(CCHS)	C(CH3)(SC)(H)2	S(CFeNS)(CCHH)	H(CCHS)	108.8110	0.000	1	108.8110	0.000	1	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CHHN)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.9723	0.806	34	108.9723	0.649	34	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CCHH)(CHHO)	H(CCHS)	C(CHHN)(SC)(H)2	S(CCHH)(CHHO)	H(CCHS)	108.4313	0.223	4	108.4313	0.050	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CHHN)(SC)(H)2	S(CCHH)2	H(CCHS)	108.9664	0.669	125	108.9664	0.448	125	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	C(CHHN)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	108.7405	0.054	4	108.7405	0.003	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CCHS)	C(CHHN)(SC)(H)2	S(CC[5a]HH)(CCHH)	H(CCHS)	108.7310	0.060	4	108.7310	0.004	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	C(CHHN)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	109.6432	0.131	6	109.6432	0.017	6	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CHHN)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.6851	0.709	32	108.6851	0.503	32	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CHHO)(SC)(H)2	S(CCHH)2	H(CCHS)	108.5066	0.785	101	108.5066	0.617	101	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	108.3649	0.475	20	108.3649	0.225	20	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	108.4599	0.246	11	108.4599	0.060	11	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[6]N[5]H)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[6]N[5]H)(CCHH)	H(CCHS)	109.2135	0.055	4	109.2135	0.003	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	109.7940	0.055	4	109.7940	0.003	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CHHO)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.9504	0.600	14	108.9504	0.360	14	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHP)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CHHP)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	109.1250	0.042	2	109.1250	0.002	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHP)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CHHP)(SC)(H)2	S(CCHH)2	H(CCHS)	108.6758	1.023	20	108.6758	1.047	20	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHP)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	C(CHHP)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	107.8145	0.053	2	107.8145	0.003	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHP)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	C(CHHP)(SC)(H)2	S(CC[6a]3)(CCHH)	H(CCHS)	109.7060	0.023	2	109.7060	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHP)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CHHP)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	104.6235	1.018	4	104.6235	1.037	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	109.3448	0.391	4	109.3448	0.153	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CH3)	H(CCHS)	108.9865	0.771	17	108.9865	0.595	17	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)(CHHN)	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)(CHHN)	H(CCHS)	105.5778	4.232	34	105.5778	17.907	34	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CHHS)(SC)(H)2	S(CCHH)2	H(CCHS)	108.6135	1.110	310	108.6135	1.233	310	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CCHS)	108.9555	0.016	2	108.9555	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CCHS)	109.0450	0.073	4	109.0450	0.005	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[6a]CH)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[6a]CH)(CCHH)	H(CCHS)	108.3817	0.165	3	108.3817	0.027	3	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[6a]C[5]H)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[6a]C[5]H)(CCHH)	H(CCHS)	107.7775	0.015	2	107.7775	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CC[6a]HH)(CCHH)	H(CCHS)	108.7023	0.893	41	108.7023	0.797	41	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CHHS)(SC)(H)2	S(CMo2C)(CCHH)	H(CCHS)	C(CHHS)(SC)(H)2	S(CMo2C)(CCHH)	H(CCHS)	108.4455	0.018	2	108.4455	0.000	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5]CH)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	C(CN[5]CH)(SC)(H)2	S(CCHH)(CC3)	H(CCHS)	108.0865	0.030	2	108.0865	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5]HH)(SC)(H)2	S(CCCH)(CCHH)	H(CCHS)	C(CN[5]HH)(SC)(H)2	S(CCCH)(CCHH)	H(CCHS)	109.4835	0.028	2	109.4835	0.001	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CN[5]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	108.7759	0.400	14	108.7759	0.160	14	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[5a]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CN[5a]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	108.4010	0.000	1	108.4010	0.000	1	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CN[6]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CN[6]HH)(SC)(H)2	S(CCHH)2	H(CCHS)	109.4235	0.039	2	109.4235	0.002	2	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(CZrOO)(SC)(H)2	S(CCHH)2	H(CCHS)	C(CZrOO)(SC)(H)2	S(CCHH)2	H(CCHS)	107.9913	3.888	4	107.9913	15.119	4	108.6581	1.551	1364	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:P-4:	C-4:	C(CHHN)(SP)(H)2	S(CCHH)(POOS)	H(CCHS)	C(CHHN)(SP)(H)2	S(CCHH)(POOS)	H(CCHS)	108.9790	0.000	1	108.9790	0.000	1	108.9790	0.000	1	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:S-4:	C-4:	C(CCHH)(SS)(H)2	S(CCHH)(SO3)	H(CCHS)	C(CCHH)(SS)(H)2	S(CCHH)(SO3)	H(CCHS)	108.3100	0.203	4	108.3100	0.041	4	108.4786	0.173	5	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C-4:S-4:	C-4:	C(CHHN)(SS)(H)2	S(CCHH)(SCOO)	H(CCHS)	C(CHHN)(SS)(H)2	S(CCHH)(SCOO)	H(CCHS)	109.1530	0.000	1	109.1530	0.000	1	108.4786	0.173	5	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C[5]-4:C-4:	C-4:	C(CN[5]HH)(SC[5])(H)2	S(C[5]C[5]2Fe)(CCHH)	H(CCHS)	C(CN[5]HH)(SC[5])(H)2	S(C[5]C[5]2Fe)(CCHH)	H(CCHS)	109.0015	0.009	2	109.0015	0.000	2	109.0015	0.000	2	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(CC[6]CN)(SC[6])(H)2	S(C[6]C[6]2C)(CCHH)	H(CCHS)	C(CC[6]CN)(SC[6])(H)2	S(C[6]C[6]2C)(CCHH)	H(CCHS)	108.4560	0.006	2	108.4560	0.000	2	108.8174	0.232	10	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(CC[6a]HH)(SC[6])(H)2	S(C[6]C[6]O[6]H)(CCHH)	H(CCHS)	C(CC[6a]HH)(SC[6])(H)2	S(C[6]C[6]O[6]H)(CCHH)	H(CCHS)	109.0563	0.721	4	109.0563	0.520	4	108.8174	0.232	10	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(CN[5]HH)(SC[6])(H)2	S(C[6]C[6]2H)(CCHH)	H(CCHS)	C(CN[5]HH)(SC[6])(H)2	S(C[6]C[6]2H)(CCHH)	H(CCHS)	108.8405	0.015	2	108.8405	0.000	2	108.8174	0.232	10	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(CN[5a]HH)(SC[6])(H)2	S(C[6]C[6]2H)(CCHH)	H(CCHS)	C(CN[5a]HH)(SC[6])(H)2	S(C[6]C[6]2H)(CCHH)	H(CCHS)	108.6780	0.034	2	108.6780	0.001	2	108.8174	0.232	10	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	P-4:C-4:	C-4:	C(CCHH)(SP)(H)2	S(PC[5]SS)(CCHH)	H(CCHS)	C(CCHH)(SP)(H)2	S(PC[5]SS)(CCHH)	H(CCHS)	109.1103	0.261	4	109.1103	0.068	4	109.2716	0.442	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	P-4:C-4:	C-4:	C(CCHH)(SP)(H)2	S(PC[6a]2Mo)(CCHH)	H(CCHS)	C(CCHH)(SP)(H)2	S(PC[6a]2Mo)(CCHH)	H(CCHS)	108.3575	0.011	2	108.3575	0.000	2	109.2716	0.442	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	P-4:C-4:	C-4:	C(CCHH)(SP)(H)2	S(PC[6a]SS)(CCHH)	H(CCHS)	C(CCHH)(SP)(H)2	S(PC[6a]SS)(CCHH)	H(CCHS)	108.9930	0.081	2	108.9930	0.006	2	109.2716	0.442	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	P-4:C-4:	C-4:	C(CH3)(SP)(H)2	S(PC[6a]2Mo)(CCHH)	H(CCHS)	C(CH3)(SP)(H)2	S(PC[6a]2Mo)(CCHH)	H(CCHS)	110.0465	0.039	2	110.0465	0.002	2	109.2716	0.442	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	P-4:C-4:	C-4:	C(CSiHH)(SP)(H)2	S(PC[6a]SeC)(CCHH)	H(CCHS)	C(CSiHH)(SP)(H)2	S(PC[6a]SeC)(CCHH)	H(CCHS)	110.0120	0.646	2	110.0120	0.418	2	109.2716	0.442	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C-4:S-2:H-1:H-1:	S-4:C-4:	C-4:	C(CCHO)(SS)(H)2	S(SC[6a]OO)(CCHH)	H(CCHS)	C(CCHO)(SS)(H)2	S(SC[6a]OO)(CCHH)	H(CCHS)	109.7580	0.000	1	109.7580	0.000	1	109.7580	0.000	1	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[3]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[3]C[3]2C)(SC)(H)2	S(CC[6a]CH)(CC[3]HH)	H(CC[3]HS)	C(C[3]C[3]2C)(SC)(H)2	S(CC[6a]CH)(CC[3]HH)	H(CC[3]HS)	108.7163	0.654	4	108.7163	0.428	4	108.4974	0.328	8	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[3]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[3]C[3]2C)(SC)(H)2	S(CC[6a]HN)(CC[3]HH)	H(CC[3]HS)	C(C[3]C[3]2C)(SC)(H)2	S(CC[6a]HN)(CC[3]HH)	H(CC[3]HS)	108.2785	0.457	4	108.2785	0.209	4	108.4974	0.328	8	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[3x6]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[3x6]C[6,6]3)(SC)(H)2	S(CC[3x6]HH)(CC[6a]HH)	H(CC[3x6]HS)	C(C[3x6]C[6,6]3)(SC)(H)2	S(CC[3x6]HH)(CC[6a]HH)	H(CC[3x6]HS)	108.2037	0.130	4	108.2037	0.017	4	108.2037	0.017	4	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5,5]N[5]C)(SC)(H)2	S(CC[6a]HH)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5,5]N[5]C)(SC)(H)2	S(CC[6a]HH)(CC[5]HH)	H(CC[5]HS)	109.0400	0.014	2	109.0400	0.000	2	108.5412	1.189	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]N[5]H)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	C(C[5]C[5]N[5]H)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	108.0360	0.000	1	108.0360	0.000	1	108.5412	1.189	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]N[5]H)(SC)(H)2	S(CC[5]HH)(CH3)	H(CC[5]HS)	C(C[5]C[5]N[5]H)(SC)(H)2	S(CC[5]HH)(CH3)	H(CC[5]HS)	108.8580	0.024	2	108.8580	0.001	2	108.5412	1.189	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]O[5]H)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	C(C[5]C[5]O[5]H)(SC)(H)2	S(CC[5]HH)(CCHH)	H(CC[5]HS)	108.3445	0.008	2	108.3445	0.000	2	108.5412	1.189	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]O[5]H)(SC)(H)2	S(CC[5]HH)(CH3)	H(CC[5]HS)	C(C[5]C[5]O[5]H)(SC)(H)2	S(CC[5]HH)(CH3)	H(CC[5]HS)	108.3948	1.728	5	108.3948	2.984	5	108.5412	1.189	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[5]C[5,5]O[5]H)(SC[6])(H)2	S(C[6]C[6]N[6]H)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5,5]O[5]H)(SC[6])(H)2	S(C[6]C[6]N[6]H)(CC[5]HH)	H(CC[5]HS)	108.6485	0.281	2	108.6485	0.079	2	109.4402	0.863	4	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[5]N[5,5]C[5]H)(SC[6])(H)2	S(C[6]C[6]O[6]H)(CC[5]HH)	H(CC[5]HS)	C(C[5]N[5,5]C[5]H)(SC[6])(H)2	S(C[6]C[6]O[6]H)(CC[5]HH)	H(CC[5]HS)	110.2320	0.051	2	110.2320	0.003	2	109.4402	0.863	4	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[5]-4:S-2:H-1:H-1:	P-4:C-4:	C-4:	C(C[5]C[5]2Fe)(SP)(H)2	S(PC[6a]2S)(CC[5]HH)	H(CC[5]HS)	C(C[5]C[5]2Fe)(SP)(H)2	S(PC[6a]2S)(CC[5]HH)	H(CC[5]HS)	108.8100	0.016	2	108.8100	0.000	2	108.8100	0.000	2	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]2H)(SC)(H)2	S(CC[6]HH)(CH3)	H(CC[6]HS)	C(C[6]C[6]2H)(SC)(H)2	S(CC[6]HH)(CH3)	H(CC[6]HS)	107.9830	0.047	2	107.9830	0.002	2	108.9079	0.990	8	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]O[6]H)(SC)(H)2	S(CC[6]HH)(CH3)	H(CC[6]HS)	C(C[6]C[6]O[6]H)(SC)(H)2	S(CC[6]HH)(CH3)	H(CC[6]HS)	108.4555	0.009	2	108.4555	0.000	2	108.9079	0.990	8	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]O[6]H)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6]O[6]H)(SC)(H)2	S(CC[6a]HH)(CC[6]HH)	H(CC[6]HS)	108.7435	0.005	2	108.7435	0.000	2	108.9079	0.990	8	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[6]-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(C[6]N[6]2H)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CC[6]HS)	C(C[6]N[6]2H)(SC)(H)2	S(CC[6]HH)(CCHH)	H(CC[6]HS)	110.4495	0.015	2	110.4495	0.000	2	108.9079	0.990	8	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	C[6]-4:S-2:H-1:H-1:	C[6]-4:C-4:	C-4:	C(C[6]C[6,6a]N[6]C)(SC[6])(H)2	S(C[6]C[6,6a]C[6,6]H)(CC[6]HH)	H(CC[6]HS)	C(C[6]C[6,6a]N[6]C)(SC[6])(H)2	S(C[6]C[6,6a]C[6,6]H)(CC[6]HH)	H(CC[6]HS)	108.8905	0.021	2	108.8905	0.000	2	108.8905	0.000	2	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	Si-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SiC3)(SC)(H)2	S(CSiHH)2	H(CSiHS)	C(SiC3)(SC)(H)2	S(CSiHH)2	H(CSiHS)	106.6780	4.326	8	106.6780	18.714	8	107.3252	13.570	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	4:4:	4:	Si-4:S-2:H-1:H-1:	C-4:C-4:	C-4:	C(SiSiCC)(SC)(H)2	S(CSiHH)2	H(CSiHS)	C(SiSiCC)(SC)(H)2	S(CSiHH)2	H(CSiHS)	108.6198	1.655	4	108.6198	2.737	4	107.3252	13.570	12	108.6687	1.581	1485	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:1:1:	5:4:	4:	C-4:S-2:H-1:H-1:	In-5:C-4:	C-4:	C(CH3)(SIn)(H)2	S(InClCuSS)(CCHH)	H(CCHS)	C(CH3)(SIn)(H)2	S(InClCuSS)(CCHH)	H(CCHS)	108.6670	0.081	2	108.6670	0.006	2	108.6670	0.006	2	108.6670	0.006	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:2:1:	4:4:	4:	C-4:S-2:S-2:H-1:	C-4:C-4:	C-4:	C(CHHO)(SC)2(H)	S(CCHH)(CCHS)	H(CCSS)	C(CHHO)(SC)2(H)	S(CCHH)(CCHS)	H(CCSS)	107.2985	0.036	2	107.2985	0.001	2	107.2985	0.001	2	107.6388	1.296	6	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:2:1:	4:4:	4:	C-4:S-2:S-2:H-1:	C[6]-4:C-4:	C-4:	C(CC[6a]CO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	H(CCSS)	C(CC[6a]CO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	H(CCSS)	108.4940	0.000	1	108.4940	0.000	1	108.2277	2.015	3	107.6388	1.296	6	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:2:1:	4:4:	4:	C-4:S-2:S-2:H-1:	C[6]-4:C-4:	C-4:	C(CC[6a]HO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	H(CCSS)	C(CC[6a]HO)(SC[6a])(SC[6])(H)	S(C[6]C[6]O[6]H)(CCHS)	H(CCSS)	108.0945	1.981	2	108.0945	3.923	2	108.2277	2.015	3	107.6388	1.296	6	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:2:1:	4:4:	4:	N-4:C-2:S-2:H-1:	C-4:C-4:	C-4:	C(NC3)(CC)(SC)(H)	S(CCHN)(CH3)	H(CCNS)	C(NC3)(CC)(SC)(H)	S(CCHN)(CH3)	H(CCNS)	106.5530	0.000	1	106.5530	0.000	1	106.5530	0.000	1	107.6388	1.296	6	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:2:4:1:	4:4:	4:	C-4:S-2:C-4:H-1:	C[6]-4:C-4:	C-4:	C(CN[5]CH)(SC[6])(CH3)(H)	S(C[6]C[6]2H)(CCCH)	H(CCCS)	C(CN[5]CH)(SC[6])(CH3)(H)	S(C[6]C[6]2H)(CCCH)	H(CCCS)	109.2070	0.000	1	109.2070	0.000	1	109.2070	0.000	1	109.2070	0.000	1	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:1:	4:	C-4:C-3:S-2:H-1:	C-4:H-1:	C-4:	C(CCHH)(COO)(SH)(H)	S(CCCH)(H)	H(CCCS)	C(CCHH)(COO)(SH)(H)	S(CCCH)(H)	H(CCCS)	107.8920	0.000	1	107.8920	0.000	1	106.5570	3.564	2	106.5570	3.564	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:1:	4:	C-4:C-3:S-2:H-1:	C-4:H-1:	C-4:	C(CH3)(CCN)(SH)(H)	S(CCCH)(H)	H(CCCS)	C(CH3)(CCN)(SH)(H)	S(CCCH)(H)	H(CCCS)	105.2220	0.000	1	105.2220	0.000	1	106.5570	3.564	2	106.5570	3.564	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:2:	4:	C[6]-4:C[6]-3:S-2:H-1:	C-4:C-2:	C-4:	C(C[6]C[6]2H)(C[6]C[6]2)(SC)(H)	S(CC[6]2H)(CC[6])	H(CC[6]2S)	C(C[6]C[6]2H)(C[6]C[6]2)(SC)(H)	S(CC[6]2H)(CC[6])	H(CC[6]2S)	106.6850	0.000	1	106.6850	0.000	1	106.6850	0.000	1	107.4585	1.197	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:2:	4:	C[6]-4:C[6a]-3:S-2:H-1:	C-4:S-2:	C-4:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(SS)(H)	S(CC[6a]C[6]H)(SC[6,6])	H(CC[6a]C[6]S)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(SS)(H)	S(CC[6a]C[6]H)(SC[6,6])	H(CC[6a]C[6]S)	108.2320	0.000	1	108.2320	0.000	1	108.2320	0.000	1	107.4585	1.197	2	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:4:	4:	C-4:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(CCHH)(CCN)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	C(CCHH)(CCN)(SC)(H)	S(CCCH)(CH3)	H(CCCS)	105.7570	0.000	1	105.7570	0.000	1	107.7268	3.238	5	107.5577	2.402	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:4:	4:	C-4:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(CCHH)(COO)(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	C(CCHH)(COO)(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	107.8560	1.805	3	107.8560	3.260	3	107.7268	3.238	5	107.5577	2.402	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:4:	4:	C-4:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(CC[6a]HH)(COO)(SC)(H)	S(CCCH)(CF3)	H(CCCS)	C(CC[6a]HH)(COO)(SC)(H)	S(CCCH)(CF3)	H(CCCS)	109.3090	0.000	1	109.3090	0.000	1	107.7268	3.238	5	107.5577	2.402	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:4:	4:	C[6]-4:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	S(CC[6]CH)(CCHH)	H(CC[6]CS)	C(C[6]C[6]N[6]H)(CCS)(SC)(H)	S(CC[6]CH)(CCHH)	H(CC[6]CS)	107.8280	0.000	1	107.8280	0.000	1	107.8280	0.000	1	107.5577	2.402	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:3:2:1:	4:4:	4:	S-4:C-3:S-2:H-1:	C-4:C-4:	C-4:	C(SC[6a]OO)(CC[6a]O)(SC)(H)	S(CCHH)(CCHS)	H(CCSS)	C(SC[6a]OO)(CC[6a]O)(SC)(H)	S(CCHH)(CCHS)	H(CCSS)	106.4420	0.000	1	106.4420	0.000	1	106.4420	0.000	1	107.5577	2.402	7	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:2:	4:	C-4:C-4:S-2:H-1:	C-4:C-2:	C-4:	C(CCHH)2(SC)(H)	S(CCCH)(CN)	H(CCCS)	C(CCHH)2(SC)(H)	S(CCCH)(CN)	H(CCCS)	107.0990	0.000	1	107.0990	0.000	1	107.0990	0.000	1	107.2118	0.571	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:2:	4:	C-4:C-4:S-2:H-1:	C-4:S-2:	C-4:	C(CCHH)(CCHN)(SS)(H)	S(CCCH)(SC)	H(CCCS)	C(CCHH)(CCHN)(SS)(H)	S(CCCH)(SC)	H(CCCS)	107.8283	0.337	3	107.8283	0.113	3	107.1241	0.713	7	107.2118	0.571	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:2:	4:	C-4:C-4:S-2:H-1:	C-4:S-2:	C-4:	C(CCHN)(CH3)(SS)(H)	S(CCCH)(SC)	H(CCCS)	C(CCHN)(CH3)(SS)(H)	S(CCCH)(SC)	H(CCCS)	106.5960	0.695	4	106.5960	0.483	4	107.1241	0.713	7	107.2118	0.571	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:2:	4:	C[5]-4:C-4:S-2:H-1:	C-4:S-2:	C-4:	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	S(CC[5]CH)(SC)	H(CC[5]CS)	C(C[5]C[5]2Fe)(CCHH)(SS)(H)	S(CC[5]CH)(SC)	H(CC[5]CS)	107.5750	0.730	2	107.5750	0.533	2	107.5750	0.533	2	107.2118	0.571	10	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	B-4:C-4:	C-4:	C(CH3)2(SB)(H)	S(BC[6a]3)(CCCH)	H(CCCS)	C(CH3)2(SB)(H)	S(BC[6a]3)(CCCH)	H(CCCS)	108.4560	0.000	1	108.4560	0.000	1	108.4560	0.000	1	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CCHH)(CCHN)(SC)(H)	S(CC[6a]HH)(CCCH)	H(CCCS)	C(CCHH)(CCHN)(SC)(H)	S(CC[6a]HH)(CCCH)	H(CCCS)	107.8590	0.000	1	107.8590	0.000	1	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CCHH)(CCHS)(SC)(H)	S(CC[6a]HH)(CCCH)	H(CCCS)	C(CCHH)(CCHS)(SC)(H)	S(CC[6a]HH)(CCCH)	H(CCCS)	107.6850	1.608	2	107.6850	2.586	2	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CCHH)2(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	C(CCHH)2(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	109.7340	0.000	1	109.7340	0.000	1	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CCHO)(CHHN)(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	C(CCHO)(CHHN)(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	107.4250	0.000	1	107.4250	0.000	1	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CC[6a]CF)(CCHH)(SC)(H)	S(CCCH)(CF3)	H(CCCS)	C(CC[6a]CF)(CCHH)(SC)(H)	S(CCCH)(CF3)	H(CCCS)	104.9660	0.000	1	104.9660	0.000	1	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CH3)2(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	C(CH3)2(SC)(H)	S(CCCH)(CCHH)	H(CCCS)	109.2560	0.000	1	109.2560	0.000	1	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(CH3)2(SC)(H)	S(CC[6a]HN)(CCCH)	H(CCCS)	C(CH3)2(SC)(H)	S(CC[6a]HN)(CCCH)	H(CCCS)	108.8005	0.257	2	108.8005	0.066	2	108.0234	2.283	9	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C-4:C-4:S-2:H-1:	C-4:P-4:	C-4:	C(CH3)2(SP)(H)	S(CCCH)(PC3)	H(CCCS)	C(CH3)2(SP)(H)	S(CCCH)(PC3)	H(CCCS)	110.1120	0.000	1	110.1120	0.000	1	110.1120	0.000	1	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C[5]-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	S(CC[5]CH)(CF3)	H(CC[5]CS)	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	S(CC[5]CH)(CF3)	H(CC[5]CS)	107.9300	0.000	1	107.9300	0.000	1	107.8205	0.024	2	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995
490	909	951	0:SP3_SP-NON_SP3	C	S	H	4:4:2:1:	4:4:	4:	C[5]-4:C-4:S-2:H-1:	C-4:C-4:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	S(CC[6a]HH)(CC[5]CH)	H(CC[5]CS)	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	S(CC[6a]HH)(CC[5]CH)	H(CC[5]CS)	107.7110	0.000	1	107.7110	0.000	1	107.8205	0.024	2	108.1862	1.881	13	108.7575	3.252	3995	108.7575	3.252	3995