490	930	952	0:SP3_SP2_SP3	C	C	S	3:3:4:3:	3:4:1:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:C-3:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]2S)(O)	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]2S)(O)	S(C[6a]C[6a]2)(CC[6a]2C)(O)2	109.2625	0.254	2	109.2625	0.064	2	109.2625	0.064	2	109.2625	0.064	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:1:1:	3:4:1:	4:4:1:1:	C-3:S-4:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:O-1:O-1:	C(CC[6a]O)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	S(CCHH)2(O)2	C(CC[6a]O)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	S(CCHH)2(O)2	110.9820	0.000	1	110.9820	0.000	1	110.9820	0.000	1	110.9820	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:1:1:	3:4:2:	4:3:1:1:	C-3:S-4:H-1:H-1:	C[6a]-3:C-4:N-2:	C-4:C-3:O-1:O-1:	C(CC[6a]N)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	S(CCHH)(CCC)(O)2	C(CC[6a]N)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(NN)	S(CCHH)(CCC)(O)2	115.4120	0.000	1	115.4120	0.000	1	115.4120	0.000	1	115.4120	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:1:1:	3:4:3:	4:4:1:1:	C-3:S-4:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:C-4:O-1:O-1:	C(CC[6a]C)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	S(CCHH)(CH3)(O)2	C(CC[6a]C)(SCOO)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	S(CCHH)(CH3)(O)2	112.5850	0.000	1	112.5850	0.000	1	112.5850	0.000	1	112.5850	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:3:1:	3:4:1:	3:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HS)(O)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	109.9720	0.000	1	109.9720	0.000	1	109.9720	0.000	1	109.9720	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:3:1:	4:3:1:	3:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C(CC[6a]HS)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	C(CC[6a]HS)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	110.1022	0.722	4	110.1022	0.521	4	110.1022	0.521	4	110.1022	0.521	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:3:1:	4:3:1:	4:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:C-3:H-1:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(CC[6a]HS)(CHH)(H)	S(CC[6a]CH)2(O)2	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	C(CC[6a]HS)(CHH)(H)	S(CC[6a]CH)2(O)2	110.9073	1.290	4	110.9073	1.664	4	110.9073	1.664	4	110.9073	1.664	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:3:1:	4:3:3:	4:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:C-3:C-3:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CC[6a]HS)(CHH)(COO)	S(CC[6a]CH)(CCCH)(O)2	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	C(CC[6a]HS)(CHH)(COO)	S(CC[6a]CH)(CCCH)(O)2	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:3:2:	3:4:1:	3:4:1:1:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C-4:O-1:	C[6]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	S(C[6]C[6]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	S(C[6]C[6]2)(CC[6a]CN)(O)2	111.6830	0.000	1	111.6830	0.000	1	111.6830	0.000	1	111.5950	0.027	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:3:2:	3:4:1:	3:4:1:1:	C[6a]-3:S-4:C-3:N-2:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(NN)	C(C[6a]C[6a]2)(CC[6a]NS)(O)	S(C[6a]C[6a]2)(CC[6a]CN)(O)2	111.5510	0.206	2	111.5510	0.043	2	111.5510	0.043	2	111.5950	0.027	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	3:4:4:4:	3:4:2:	4:4:1:1:	C-3:S-4:C-4:C-4:	C[6a]-3:C-4:N-2:	C-4:C-4:O-1:O-1:	C(CC[6a]N)(SCOO)(CH3)2	C(C[6a]C[6a]2)(CCCS)(NN)	S(CC3)2(O)2	C(CC[6a]N)(SCOO)(CH3)2	C(C[6a]C[6a]2)(CCCS)(NN)	S(CC3)2(O)2	107.3070	0.000	1	107.3070	0.000	1	107.3070	0.000	1	107.3070	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	2:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	N-2:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CHN)(H)2	C(NN[6])(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHN)(H)2	C(NN[6])(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	2:4:4:	3:4:1:1:	S-4:C-3:H-1:H-1:	N-2:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	C(NC[5a])(CCHH)(CHHS)	S(C[6a]C[6a]2)(CCHH)(O)2	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:3:4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	S(C[6a]C[6a]2)(CCHH)(O)2	117.0110	0.000	1	117.0110	0.000	1	116.2670	1.107	2	116.2670	1.107	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:3:4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHS)	S(C[6a]C[6a]2)(CCHH)(O)2	115.5230	0.000	1	115.5230	0.000	1	116.2670	1.107	2	116.2670	1.107	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-3:C-4:F-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCF)(H)2	C(CC[6a]H)(CHHS)(F)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCF)(H)2	C(CC[6a]H)(CHHS)(F)	S(C[6a]C[6a]2)(CCHH)(O)2	110.2730	0.000	1	110.2730	0.000	1	110.2730	0.000	1	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCH)(H)2	C(CC[6a]C)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	C(CC[6a]C)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	110.1460	0.000	1	110.1460	0.000	1	110.3790	0.109	2	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCH)(H)2	C(CN[5a]H)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	C(CN[5a]H)(CHHS)(H)	S(C[6a]C[6a]2)(CCHH)(O)2	110.6120	0.000	1	110.6120	0.000	1	110.3790	0.109	2	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]N[5a])(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	110.2120	0.000	1	110.2120	0.000	1	110.4087	3.580	6	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	107.8670	0.000	1	107.8670	0.000	1	110.4087	3.580	6	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	111.0932	1.782	4	111.0932	3.175	4	110.4087	3.580	6	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	114.5030	0.000	1	114.5030	0.000	1	114.5030	0.000	1	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	112.7072	2.817	11	112.7072	7.935	11	112.7072	7.935	11	111.7983	6.585	21	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:2:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CHHS)(NO)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]N)(H)2	C(C[6a]C[6a]2)(CHHS)(NO)	S(C[6a]C[6a]2)(CCHH)(O)2	111.9110	0.933	2	111.9110	0.871	2	111.9110	0.871	2	111.9110	0.871	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	B[5]-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CB[5]C)(H)2	C(B[5]O[5]2)(CHHS)(CHH)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CB[5]C)(H)2	C(B[5]O[5]2)(CHHS)(CHH)	S(C[6a]C[6a]2)(CCHH)(O)2	114.0500	0.000	1	114.0500	0.000	1	114.0500	0.000	1	113.8532	4.801	9	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCC)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCC)	S(C[6a]C[6a]2)(CCHH)(O)2	116.8590	0.528	2	116.8590	0.278	2	113.8104	6.392	7	113.8532	4.801	9	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	111.9140	0.675	2	111.9140	0.455	2	113.8104	6.392	7	113.8532	4.801	9	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHH)	S(C[6a]C[6a]2)(CCHH)(O)2	114.3065	0.691	2	114.3065	0.477	2	113.8104	6.392	7	113.8532	4.801	9	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHN)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHS)(CHN)	S(C[6a]C[6a]2)(CCHH)(O)2	110.5140	0.000	1	110.5140	0.000	1	113.8104	6.392	7	113.8532	4.801	9	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	N-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCN)(H)2	C(NC[6a]S)(CHHS)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	C(NC[6a]S)(CHHS)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	113.9560	0.000	1	113.9560	0.000	1	113.9560	0.000	1	113.8532	4.801	9	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	3:4:4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-3:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCC)(H)2	C(CC[3]H)(CHHS)(CH3)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	C(CC[3]H)(CHHS)(CH3)	S(C[6a]C[6a]2)(CCHH)(O)2	112.4775	3.225	2	112.4775	10.401	2	112.4775	10.401	2	112.4775	10.401	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:1:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(COO)(H)2	C(CHHS)(O)2	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C(CHHS)(O)2	S(C[6a]C[6a]2)(CCHH)(O)2	109.5990	0.000	1	109.5990	0.000	1	109.5990	0.000	1	109.5990	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:2:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OC)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OC)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	110.2585	4.270	2	110.2585	18.235	2	110.0417	9.258	3	110.0417	9.258	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:2:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OCo)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	C(CHHS)(OCo)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	109.6080	0.000	1	109.6080	0.000	1	110.0417	9.258	3	110.0417	9.258	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:2:1:	4:4:1:1:	S-4:C-3:H-1:H-1:	C-4:O-2:O-1:	C[5]-4:C-4:O-1:O-1:	C(SC[5]OO)(COO)(H)2	C(CHHS)(OH)(O)	S(C[5]C[5]O[5]H)(CCHH)(O)2	C(SC[5]OO)(COO)(H)2	C(CHHS)(OH)(O)	S(C[5]C[5]O[5]H)(CCHH)(O)2	111.9967	0.868	4	111.9967	0.753	4	111.9967	0.753	4	111.9967	0.753	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	3:4:1:1:	S-4:C-3:Cl-1:Cl-1:	C-4:C-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCH)(Cl)2	C(CCl2S)(CHH)(H)	S(C[6a]C[6a]2)(CCl2C)(O)2	C(SC[6a]OO)(CCH)(Cl)2	C(CCl2S)(CHH)(H)	S(C[6a]C[6a]2)(CCl2C)(O)2	107.4990	0.635	2	107.4990	0.403	2	107.4990	0.403	2	110.5183	4.962	7	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CCH)(H)2	C(CHHS)(CCC)(H)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCH)(H)2	C(CHHS)(CCC)(H)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	111.2915	0.151	4	111.2915	0.023	4	111.2915	0.023	4	110.5183	4.962	7	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CNO)(H)2	C(CHHS)(NCC)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CNO)(H)2	C(CHHS)(NCC)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	113.4640	0.000	1	113.4640	0.000	1	113.4640	0.000	1	110.5183	4.962	7	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	4:1:1:1:	S-4:C-3:H-1:H-1:	C-4:N-3:O-1:	C-4:O-1:O-1:O-1:	C(SO3)(CNO)(H)2	C(CHHS)(NCH)(O)	S(CCHH)(O)3	C(SO3)(CNO)(H)2	C(CHHS)(NCH)(O)	S(CCHH)(O)3	116.2300	0.000	1	116.2300	0.000	1	116.2300	0.000	1	116.2300	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	4:2:1:1:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:O-1:	C(SO3)(CCH)(H)2	C(CHHS)(CCH)(H)	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	C(CHHS)(CCH)(H)	S(CCHH)(OC)(O)2	112.2140	0.000	1	112.2140	0.000	1	111.9310	0.160	2	111.9310	0.160	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	4:2:1:1:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:O-2:O-1:O-1:	C(SO3)(CCH)(H)2	C(CHHS)(CHH)(H)	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	C(CHHS)(CHH)(H)	S(CCHH)(OC)(O)2	111.6480	0.000	1	111.6480	0.000	1	111.9310	0.160	2	111.9310	0.160	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:3:1:	4:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:O-1:O-1:	C(SCOO)(CCH)(H)2	C(CHHS)(CHH)(H)	S(CCHH)2(O)2	C(SCOO)(CCH)(H)2	C(CHHS)(CHH)(H)	S(CCHH)2(O)2	112.7740	0.000	1	112.7740	0.000	1	112.7740	0.000	1	112.7740	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCO)(H)2	C(CCHH)(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	C(CCHH)(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	113.0880	0.000	1	113.0880	0.000	1	112.8967	5.947	3	114.2555	4.612	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCO)(H)2	C(CHHS)(CH3)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	C(CHHS)(CH3)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	112.8010	3.441	2	112.8010	11.839	2	112.8967	5.947	3	114.2555	4.612	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:1:	3:4:1:1:	S-4:C-3:H-1:H-1:	C[5,6]-4:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5,6]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHS)(O)	S(C[6a]C[6a]2)(CCHH)(O)2	115.6143	0.208	3	115.6143	0.043	3	115.6143	0.043	3	114.2555	4.612	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:2:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-4:C-2:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CC)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CC)	S(C[6a]C[6a]2)(CCHH)(O)2	115.0980	0.000	1	115.0980	0.000	1	115.0980	0.000	1	115.0980	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCC)(H)2	C(CC[5,5]HO)(CHHS)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	C(CC[5,5]HO)(CHHS)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	113.9170	0.000	1	113.9170	0.000	1	113.8275	0.016	2	113.5270	0.279	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	C(CHHS)(CH3)(CCH)	S(C[6a]C[6a]2)(CCHH)(O)2	113.7380	0.000	1	113.7380	0.000	1	113.8275	0.016	2	113.5270	0.279	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:1:1:	4:4:3:	3:4:1:1:	S-4:C-3:H-1:H-1:	P-4:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCP)(H)2	C(PC[6a]3)(CHHS)(CCC)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCP)(H)2	C(PC[6a]3)(CHHS)(CCC)	S(C[6a]C[6a]2)(CCHH)(O)2	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	113.5270	0.279	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:2:1:	3:4:1:	3:4:1:1:	S-4:C-3:S-2:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CHSS)(O)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	C(C[6a]C[6a]2)(CHSS)(O)	S(C[6a]C[6a]2)(CCHS)(O)2	113.2460	0.000	1	113.2460	0.000	1	113.2460	0.000	1	113.2460	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:3:1:	3:4:1:	3:4:1:1:	S-4:C-3:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(CC[6a]C)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(CC[6a]C)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	110.5780	0.734	3	110.5780	0.538	3	110.5780	0.538	3	108.4215	6.217	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:3:1:	3:4:1:	3:4:1:1:	S-4:C-3:C-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	106.2650	1.026	3	106.2650	1.052	3	106.2650	1.052	3	108.4215	6.217	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:3:1:	4:2:1:	3:4:1:1:	S-4:C-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(OC)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(OC)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:3:1:	4:3:1:	3:4:1:1:	S-4:C-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(NCH)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	C(CCHS)(NCH)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	109.8870	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:4:1:	3:4:1:	3:4:1:1:	S-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	109.4210	0.943	3	109.4210	0.889	3	109.5058	0.621	4	109.5058	0.621	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:3:4:1:	3:4:1:	3:4:1:1:	S-4:C-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C(C[6a]C[6a]2)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	C(C[6a]C[6a]2)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	109.7600	0.000	1	109.7600	0.000	1	109.5058	0.621	4	109.5058	0.621	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	3:4:1:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	110.7395	0.777	2	110.7395	0.604	2	110.7395	0.604	2	108.8080	4.247	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	3:4:1:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-3:C-4:H-1:	N[6]-3:C-4:O-1:O-1:	C(SN[6]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	S(N[6]C[6]2)(CCCH)(O)2	C(SN[6]OO)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	S(N[6]C[6]2)(CCCH)(O)2	109.9510	0.000	1	109.9510	0.000	1	109.9510	0.000	1	108.8080	4.247	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	3:4:1:	3:4:1:1:	S-4:C-4:C-3:H-1:	N-3:C-4:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CNO)(H)	C(NC[6a]C)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CNO)(H)	C(NC[6a]C)(CCHS)(O)	S(C[6a]C[6a]2)(CCCH)(O)2	107.5860	0.000	1	107.5860	0.000	1	107.5860	0.000	1	108.8080	4.247	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	3:4:1:	3:4:1:1:	S-4:S-4:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CCH)(H)	C(CC[6a]H)(CHSS)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	C(CC[6a]H)(CHSS)(H)	S(C[6a]C[6a]2)(CCHS)(O)2	106.9160	1.792	2	106.9160	3.211	2	106.9160	3.211	2	108.8080	4.247	6	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	3:4:1:	4:4:1:1:	C-4:S-4:C-3:H-1:	C-3:C-4:H-1:	C-4:C-4:O-1:O-1:	C(CHHN)(SCOO)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	S(CCCH)(CH3)(O)2	C(CHHN)(SCOO)(CCH)(H)	C(CC[6a]H)(CCHS)(H)	S(CCCH)(CH3)(O)2	110.1030	0.000	1	110.1030	0.000	1	110.1030	0.000	1	110.1030	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	3:4:3:	3:4:1:1:	S-4:S-4:C-3:F-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[6a]C)(F)	C(C[6a]C[6a]2)(CFSS)(CCH)	S(C[6a]C[6a]2)(CCFS)(O)2	C(SC[6a]OO)2(CC[6a]C)(F)	C(C[6a]C[6a]2)(CFSS)(CCH)	S(C[6a]C[6a]2)(CCFS)(O)2	110.9810	4.148	4	110.9810	17.203	4	110.9810	17.203	4	110.9810	17.203	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:2:1:	3:4:1:1:	C-4:S-4:C-3:F-1:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(CCFS)(OC)(O)	S(C[6a]C[6a]2)(CCCF)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(F)	C(CCFS)(OC)(O)	S(C[6a]C[6a]2)(CCCF)(O)2	108.2560	0.000	1	108.2560	0.000	1	108.2560	0.000	1	106.3645	7.156	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:2:1:	3:4:1:1:	C-4:S-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C(CCHS)(OC)(O)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	C(CCHS)(OC)(O)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	104.4730	0.000	1	104.4730	0.000	1	104.4730	0.000	1	106.3645	7.156	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:2:1:	4:1:1:1:	C-4:S-4:C-3:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:O-1:	C(CCHH)(SO3)(COO)(H)	C(CCHS)(OC)(O)	S(CCCH)(O)3	C(CCHH)(SO3)(COO)(H)	C(CCHS)(OC)(O)	S(CCCH)(O)3	109.8903	0.075	3	109.8903	0.006	3	109.8903	0.006	3	109.8903	0.006	3	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:2:1:	4:4:1:1:	S-4:C-4:C-3:H-1:	C-4:O-2:O-1:	C-4:C-4:O-1:O-1:	C(SCOO)(CH3)(COO)(H)	C(CCHS)(OC)(O)	S(CC[6a]CH)(CCCH)(O)2	C(SCOO)(CH3)(COO)(H)	C(CCHS)(OC)(O)	S(CC[6a]CH)(CCCH)(O)2	111.7290	0.000	1	111.7290	0.000	1	111.7290	0.000	1	111.7290	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:3:1:	3:4:1:1:	C[6]-4:S-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C(CC[6]HS)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C(CC[6]HS)(CC[6a]H)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	108.0070	0.000	1	108.0070	0.000	1	108.0070	0.000	1	110.3852	2.618	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:3:1:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCH)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCH)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	111.3830	0.246	2	111.3830	0.061	2	111.1780	0.156	3	110.3852	2.618	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:3:1:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCS)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	C(CCHS)(CCS)(H)	S(C[6a]C[6a]2)(CCCH)(O)2	110.7680	0.000	1	110.7680	0.000	1	111.1780	0.156	3	110.3852	2.618	4	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:3:1:	4:4:4:4:	C-4:S-4:C-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:C-4:	C(CC[6a]HO)(SC3)(CCH)(H)	C(CCHS)(CHH)(H)	S(CCCH)(CH3)3	C(CC[6a]HO)(SC3)(CCH)(H)	C(CCHS)(CHH)(H)	S(CCCH)(CH3)3	110.3875	0.332	2	110.3875	0.110	2	110.3875	0.110	2	110.3875	0.110	2	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:3:2:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:C-3:N-2:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHS)(COO)(NN)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHS)(COO)(NN)	S(C[6a]C[6a]2)(CCCH)(O)2	110.0960	0.000	1	110.0960	0.000	1	110.0960	0.000	1	110.0960	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:1:	4:4:2:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:C-4:N-2:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(NO)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	C(CCHH)(CCHS)(NO)	S(C[6a]C[6a]2)(CCCH)(O)2	109.3500	0.000	1	109.3500	0.000	1	109.3500	0.000	1	109.3500	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:3:2:	4:2:1:	3:4:1:1:	C-4:S-4:C-3:C-2:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C(CCCS)(OC)(O)	S(C[6a]C[6a]2)(CC3)(O)2	C(CC[6a]HH)(SC[6a]OO)(COO)(CN)	C(CCCS)(OC)(O)	S(C[6a]C[6a]2)(CC3)(O)2	107.8930	0.000	1	107.8930	0.000	1	107.8930	0.000	1	107.8930	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:4:3:	4:1:1:	3:4:1:1:	S-4:C-4:C-4:C-3:	C-4:H-1:H-1:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(CH3)2(CHH)	C(CCCS)(H)2	S(N[5]C[5]2)(CC3)(O)2	C(SN[5]OO)(CH3)2(CHH)	C(CCCS)(H)2	S(N[5]C[5]2)(CC3)(O)2	108.9480	0.000	1	108.9480	0.000	1	108.9480	0.000	1	108.9480	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:4:3:	4:2:1:	3:4:1:1:	S-4:C-4:C-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCCH)(CH3)(COO)	C(CCCS)(OH)(O)	S(C[6a]C[6a]2)(CC3)(O)2	C(SC[6a]OO)(CCCH)(CH3)(COO)	C(CCCS)(OH)(O)	S(C[6a]C[6a]2)(CC3)(O)2	106.2690	0.000	1	106.2690	0.000	1	106.2690	0.000	1	106.2690	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	952	0:SP3_SP2_SP3	C	C	S	4:4:4:3:	4:3:1:	4:3:1:1:	S-4:C-4:C-4:C-3:	C-4:N-3:O-1:	C-4:N-3:O-1:O-1:	C(SNOO)(CH3)2(CNO)	C(CCCS)(NCH)(O)	S(CC3)(NCH)(O)2	C(SNOO)(CH3)2(CNO)	C(CCCS)(NCH)(O)	S(CC3)(NCH)(O)2	105.3970	0.000	1	105.3970	0.000	1	105.3970	0.000	1	105.3970	0.000	1	111.2407	7.438	128	111.2407	7.438	128
490	930	955	0:SP3_SP2_SP3	C	C	P[5]	4:3:3:1:	4:3:1:	3:4:4:4:	P[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]P[5]H)(CC[6a]O)(H)	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(CC[6a]CH)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]P[5]H)(CC[6a]O)(H)	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(CC[6a]CH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	113.7220	0.000	1	113.7220	0.000	1	112.9455	1.206	2	112.9455	1.206	2	112.9455	1.206	2	112.9455	1.206	2
490	930	955	0:SP3_SP2_SP3	C	C	P[5]	4:3:3:1:	4:3:1:	3:4:4:4:	P[5]-4:C[6a]-3:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]P[5]H)(CC[6a]O)(H)	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C(CC[6a]P[5]H)(CC[6a]O)(H)	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH){1|B<4>,3|H<1>,4|C<3>}	112.1690	0.000	1	112.1690	0.000	1	112.9455	1.206	2	112.9455	1.206	2	112.9455	1.206	2	112.9455	1.206	2
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	2:4:1:	3:4:4:	C-3:N-3:H-1:H-1:	O-2:C-4:H-1:	C-3:C-4:C-4:	C(CHO)(NCC)(H)2	C(OC[3,3])(CHHN)(H)	N(CC[6a]O)(CCHH)2	C(CHO)(NCC)(H)2	C(OC[3,3])(CHHN)(H)	N(CC[6a]O)(CCHH)2	111.4790	0.000	1	111.4790	0.000	1	111.4790	0.000	1	111.4790	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	2:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(OC[5,6])(CHHN)(O)	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	C(OC[5,6])(CHHN)(O)	N(CCHH)(COO)(H)	112.4770	0.000	1	112.4770	0.000	1	113.0210	0.592	2	113.0210	0.592	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	2:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(OC[6a])(CHHN)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(OC[6a])(CHHN)(O)	N(CCHH)(CCO)(H)	113.5650	0.000	1	113.5650	0.000	1	113.0210	0.592	2	113.0210	0.592	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	2:4:3:	4:3:4:	C-3:N-3:H-1:H-1:	O-2:C-4:C-3:	C-4:C-3:C-4:	C(CCO)(NCC)(H)2	C(OC[6a])(CHHN)(CHH)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CCO)(NCC)(H)2	C(OC[6a])(CHHN)(CHH)	N(CC[6a]CH)(CC[6a]O)(CCHH)	111.2033	0.737	3	111.2033	0.543	3	111.2033	0.543	3	111.2033	0.543	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:3:4:	3:4:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]C)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	N(C[6a]C[6a]2)(CCHH)(H)	110.9910	0.000	1	110.9910	0.000	1	110.9910	0.000	1	111.8925	1.625	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:3:4:	3:4:1:	N-3:C-3:H-1:H-1:	C-3:N-3:C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCN)(H)2	C(CC[6a]H)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCN)(H)2	C(CC[6a]H)(NC[6a]C)(CHHN)	N(C[6a]C[6a]2)(CCHH)(H)	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	111.8925	1.625	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:3:4:	3:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C[6]-3:C-4:	C[6a]-3:C-4:S-4:	C(CC[6a]C[6])(NC[6a]S)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(CC[6a]C[6])(NC[6a]S)(H)2	C(C[6a]C[6a]2)(C[6]C[6]2)(CHHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	109.7930	0.000	1	109.7930	0.000	1	109.7930	0.000	1	109.7930	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:3:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(CC[6a]O)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	113.2180	0.000	1	113.2180	0.000	1	113.2180	0.000	1	113.2230	0.000	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:3:4:	N-3:C-3:H-1:H-1:	C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CC[5]H)(H)2	C(C[5]C[5]2)(CHHN)(H)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CC[5]H)(H)2	C(C[5]C[5]2)(CHHN)(H)	N(C[6a]C[6a]2)2(CCHH)	113.2280	0.000	1	113.2280	0.000	1	113.2280	0.000	1	113.2230	0.000	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-3:C-4:Cl-1:	C-3:C-4:H-1:	C(CClC)(NCH)(H)2	C(CC[6a]H)(CHHN)(Cl)	N(CC[6a]O)(CCHH)(H)	C(CClC)(NCH)(H)2	C(CC[6a]H)(CHHN)(Cl)	N(CC[6a]O)(CCHH)(H)	113.0740	0.628	3	113.0740	0.394	3	113.0740	0.394	3	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:H-1:	C[6]-3:C-4:H-1:	C(CC[5a]H)(NC[6]H)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(H)	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]H)(NC[6]H)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(H)	N(C[6]C[6]2)(CCHH)(H)	112.8470	0.000	1	112.8470	0.000	1	112.8470	0.000	1	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]O)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]O)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CC[6a]O)(CCHH)(H)	110.7423	0.376	3	110.7423	0.141	3	110.7423	0.141	3	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]O)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]O)(NC[6a]H)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	111.0093	0.245	3	111.0093	0.060	3	111.0093	0.060	3	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[3x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[3x6]O)(CCHH)(H)	108.9010	1.028	2	108.9010	1.057	2	109.3153	0.640	4	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[4x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[4x6]O)(CCHH)(H)	109.4320	0.000	1	109.4320	0.000	1	109.3153	0.640	4	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]O)(CCHH)(H)	110.0270	0.000	1	110.0270	0.000	1	109.3153	0.640	4	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	C(CC[6]C)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CC[6]C)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(H)	110.2060	0.403	2	110.2060	0.162	2	110.8863	1.470	3	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	C(CN[5]H)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CN[5]H)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(H)	112.2470	0.000	1	112.2470	0.000	1	110.8863	1.470	3	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	N(C[5a]C[5a]2)(CCHH)(H)	114.4310	0.000	1	114.4310	0.000	1	114.4310	0.000	1	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	111.7440	4.064	2	111.7440	16.520	2	111.7440	16.520	2	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CN[6]O)(H)2	C(N[6]C[6,6a]C[6])(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN[6]O)(H)2	C(N[6]C[6,6a]C[6])(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	108.7340	0.000	1	108.7340	0.000	1	108.7340	0.000	1	111.1380	3.405	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-3:C-4:C-3:	C(CCH)(NCC)(H)2	C(CC[5a]H)(CHHN)(H)	N(CC[5a]O)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(CC[5a]H)(CHHN)(H)	N(CC[5a]O)(CCHH)(COO)	112.2690	0.000	1	112.2690	0.000	1	112.2690	0.000	1	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-3:C-4:C-3:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CC[6]O)(CCHH)(CHO)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CC[6]O)(CCHH)(CHO)	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CCH)(H)2	C(CC[5]H)(CHHN)(H)	N(C[5a]N[5a]2)(CCHH)(COO)	C(NC[5a]C)(CCH)(H)2	C(CC[5]H)(CHHN)(H)	N(C[5a]N[5a]2)(CCHH)(COO)	112.8480	0.000	1	112.8480	0.000	1	112.8480	0.000	1	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(CCO)	116.2090	0.000	1	116.2090	0.000	1	116.2090	0.000	1	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]C)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	111.4608	0.555	6	111.4608	0.308	6	112.2430	2.904	9	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	N-3:C-3:H-1:H-1:	N-3:C-4:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(NC[6a]H)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	113.8073	2.311	3	113.8073	5.341	3	112.2430	2.904	9	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:3:	N-3:C-3:H-1:H-1:	N[6]-3:C-4:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CN[6]O)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CN[6]O)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	111.3360	0.458	5	111.3360	0.209	5	111.3360	0.209	5	112.1106	2.938	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-3:C-4:C-4:	C(CCH)(NCC)(H)2	C(CC[5a]2)(CHHN)(H)	N(CC[5a]O)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(CC[5a]2)(CHHN)(H)	N(CC[5a]O)(CCHH)(CH3)	112.4410	0.000	1	112.4410	0.000	1	112.4410	0.000	1	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[5a]-3:S-4:C-4:	C(CC[6a]O)(NC[5a]S)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[6a]O)(NC[5a]S)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	112.4810	0.000	1	112.4810	0.000	1	112.4810	0.000	1	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-4:	C(CC[6a]O)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]O)(NC[6a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CH3)	115.0060	0.000	1	115.0060	0.000	1	115.0060	0.000	1	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-3:C-4:C-4:	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]O)(CCHH)(CH3)	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]O)(CCHH)(CH3)	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	113.1900	0.000	1	113.1900	0.000	1	113.1900	0.000	1	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	C(CC[5a]C)(CHHN)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	C(CC[5a]C)(CHHN)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	114.4760	0.000	1	114.4760	0.000	1	112.3584	2.156	5	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	111.8290	1.003	4	111.8290	1.007	4	112.3584	2.156	5	112.7018	1.692	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[5a]O)(NCH)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(O)	N(CCHH)(COO)(H)	C(CC[5a]O)(NCH)(H)2	C(C[5a]C[5a]S[5a])(CHHN)(O)	N(CCHH)(COO)(H)	110.4190	0.000	1	110.4190	0.000	1	110.4190	0.000	1	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(NC[5a]H)(CHHN)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NC[5a]H)(CHHN)(O)	N(CCHH)(COO)(H)	114.9640	0.000	1	114.9640	0.000	1	115.2342	4.673	14	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(NC[6]H)(CHHN)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(NC[6]H)(CHHN)(O)	N(CCHH)(CCO)(H)	113.7170	0.000	1	113.7170	0.000	1	115.2342	4.673	14	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CCHH)(COO)(H)	116.0180	1.939	10	116.0180	3.758	10	115.2342	4.673	14	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(NC[6a]Pt)(CHHN)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(NC[6a]Pt)(CHHN)(O)	N(CCHH)(COO)(H)	112.2090	0.324	2	112.2090	0.105	2	115.2342	4.673	14	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(NCH)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(CCHH)(CCO)(H)	C(CN[5]O)(NCH)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(CCHH)(CCO)(H)	113.3340	0.000	1	113.3340	0.000	1	112.9690	0.464	4	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(NCH)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(CCHH)(COO)(H)	C(CN[5]O)(NCH)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(CCHH)(COO)(H)	112.8473	0.779	3	112.8473	0.607	3	112.9690	0.464	4	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[6]O)(NCH)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CCO)(H)	C(CN[6]O)(NCH)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CCO)(H)	107.8520	2.196	2	107.8520	4.824	2	111.1867	35.772	3	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[6]O)(NCH)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(COO)(H)	C(CN[6]O)(NCH)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(COO)(H)	117.8560	0.000	1	117.8560	0.000	1	111.1867	35.772	3	114.0515	9.322	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:2:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-3:N-2:	C(CN[6]O)(NCN)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CCO)(NC)	C(CN[6]O)(NCN)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CCO)(NC)	111.0157	0.852	3	111.0157	0.725	3	111.0157	0.725	3	111.0157	0.725	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:3:	C-3:N-3:F-1:F-1:	C[6a]-3:C-4:O-1:	C-4:C-3:N-3:	C(CC[6a]O)(NCN)(F)2	C(C[6a]C[6a]2)(CFFN)(O)	N(CCFF)(COO)(NCH)	C(CC[6a]O)(NCN)(F)2	C(C[6a]C[6a]2)(CFFN)(O)	N(CCFF)(COO)(NCH)	115.9430	0.000	1	115.9430	0.000	1	115.9430	0.000	1	111.5090	8.797	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-3:N-3:	C(CN[6]O)(NCN)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CCO)(NCH)	C(CN[6]O)(NCN)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CCO)(NCH)	110.0310	0.297	3	110.0310	0.088	3	110.0310	0.088	3	111.5090	8.797	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-3:C-4:	C(CCH)(NCC)(H)2	C(CC[5a]2)(CHHN)(H)	N(CC[6a]3)(CC[5a]O)(CCHH)	C(CCH)(NCC)(H)2	C(CC[5a]2)(CHHN)(H)	N(CC[6a]3)(CC[5a]O)(CCHH)	110.8550	0.000	1	110.8550	0.000	1	110.8550	0.000	1	111.3573	0.204	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:C-4:	C(CNO)(NCC)(H)2	C(NC[6]H)(CHHN)(O)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	C(NC[6]H)(CHHN)(O)	N(CC[6a]HH)(CC[6a]O)(CCHH)	111.1940	0.000	1	111.1940	0.000	1	111.5605	0.269	2	111.3573	0.204	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-3:C-4:	C(CNO)(NCC)(H)2	C(NC[6a]C)(CHHN)(O)	N(CC[6]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	C(NC[6a]C)(CHHN)(O)	N(CC[6]HH)(CC[6a]O)(CCHH)	111.9270	0.000	1	111.9270	0.000	1	111.5605	0.269	2	111.3573	0.204	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:3:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[3x6]-4:C[6a]-3:C-4:	C(NC[3x6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[3x6]C[6,6]3)(C[6a]C[6a]2)(CCHH)	C(NC[3x6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[3x6]C[6,6]3)(C[6a]C[6a]2)(CCHH)	111.4530	0.000	1	111.4530	0.000	1	111.4530	0.000	1	111.3573	0.204	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	C-3:N-3:H-1:H-1:	C[5]-3:C-4:H-1:	S-4:C-4:H-1:	C(CC[5]H)(NHS)(H)2	C(C[5]C[5]2)(CHHN)(H)	N(SC[6a]OO)(CCHH)(H)	C(CC[5]H)(NHS)(H)2	C(C[5]C[5]2)(CHHN)(H)	N(SC[6a]OO)(CCHH)(H)	111.9010	0.000	1	111.9010	0.000	1	111.9010	0.000	1	110.0110	7.144	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:O-1:	S-4:C-4:H-1:	C(CC[5a]O)(NHS)(H)2	C(C[5a]C[5a]2)(CHHN)(O)	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]O)(NHS)(H)2	C(C[5a]C[5a]2)(CHHN)(O)	N(SC[6a]OO)(CCHH)(H)	108.1210	0.000	1	108.1210	0.000	1	108.1210	0.000	1	110.0110	7.144	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CC[5a]C)(CHHN)(H)	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CC[5a]C)(CHHN)(H)	N(CCHH)2(CCO)	117.9165	0.320	2	117.9165	0.103	2	115.7880	13.643	3	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	N(CC[5a]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	N(CC[5a]CH)(CCHH)(CCO)	111.5310	0.000	1	111.5310	0.000	1	115.7880	13.643	3	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[6a]O)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]O)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CC[6a]HH)(CCHH)(CCO)	112.1920	0.000	1	112.1920	0.000	1	112.1920	0.000	1	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(NC[5]H)(CHHN)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(NC[5]H)(CHHN)(O)	N(CC[6a]HH)(CCHH)(CCO)	114.0830	0.000	1	114.0830	0.000	1	111.6880	1.831	5	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(NC[6a]C)(CHHN)(O)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(NC[6a]C)(CHHN)(O)	N(CCHH)2(CCO)	111.0892	0.226	4	111.0892	0.051	4	111.6880	1.831	5	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCCH)(CCHH)(CCO)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCCH)(CCHH)(CCO)	111.7370	0.000	1	111.7370	0.000	1	112.1100	0.689	8	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CH3)(CCO)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(CH3)(CCO)	110.4160	0.000	1	110.4160	0.000	1	112.1100	0.689	8	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)2(CCO)	112.5244	0.488	5	112.5244	0.238	5	112.1100	0.689	8	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CC[6a]CH)(CCHH)(CCS)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CC[6a]CH)(CCHH)(CCS)	112.1050	0.000	1	112.1050	0.000	1	112.1100	0.689	8	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[5,6]-4:C-4:C-3:	C(NC[5,6]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	C(NC[5,6]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	114.6250	0.000	1	114.6250	0.000	1	114.6250	0.000	1	112.7501	4.698	18	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:S-4:	C(CCH)(NCS)(H)2	C(CC[6a]H)(CHHN)(H)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(CCH)(NCS)(H)2	C(CC[6a]H)(CHHN)(H)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	115.7890	0.000	1	115.7890	0.000	1	115.7890	0.000	1	113.7233	3.791	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	C(CC[5]H)(CHHN)(H)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	C(CC[5]H)(CHHN)(H)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	111.9220	0.000	1	111.9220	0.000	1	111.9220	0.000	1	113.7233	3.791	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CC[5]H)(CHHN)(H)	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCH)(NCS)(H)2	C(CC[5]H)(CHHN)(H)	N(SC[6a]OO)(CC[5]CH)(CCHH)	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	113.7233	3.791	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:2:	3:4:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:	C(CC[6a]N)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]N)(NCH)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	N(CC[6a]O)(CCHH)(H)	112.4407	0.450	3	112.4407	0.202	3	112.4407	0.202	3	112.4407	0.202	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:2:	3:4:4:	C-3:N-3:H-1:H-1:	C[5a]-3:C-4:N-2:	C[6a]-3:C-4:C-4:	C(CC[5a]N)(NC[6a]C)(H)2	C(C[5a]C[5a]O[5a])(CHHN)(NO)	N(C[6a]C[6a]2)(CCHH)2	C(CC[5a]N)(NC[6a]C)(H)2	C(C[5a]C[5a]O[5a])(CHHN)(NO)	N(C[6a]C[6a]2)(CCHH)2	115.2755	0.127	2	115.2755	0.016	2	115.2755	0.016	2	115.2755	0.016	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:3:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(CCC)(H)2	C(CC[6a]O)(CHHN)(CCH)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)	C(NC[5a]C[6a])(CCC)(H)2	C(CC[6a]O)(CHHN)(CCH)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)	114.2360	0.000	1	114.2360	0.000	1	114.2360	0.000	1	114.2360	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:2:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-3:C-4:N-2:	C(CCC)(NCN)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CC[6a]O)(CCHH)(NC)	C(CCC)(NCN)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CC[6a]O)(CCHH)(NC)	112.2760	0.000	1	112.2760	0.000	1	112.2760	0.000	1	112.2760	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(C[6a]C[6a]2)(CCHH)2	115.6115	0.414	2	115.6115	0.171	2	115.6115	0.171	2	113.3830	6.906	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]C)(CHHN)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]C)(CHHN)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	113.3360	0.000	1	113.3360	0.000	1	112.1170	13.152	3	113.3830	6.906	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	114.9770	0.000	1	114.9770	0.000	1	112.1170	13.152	3	113.3830	6.906	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	108.0380	0.000	1	108.0380	0.000	1	112.1170	13.152	3	113.3830	6.906	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C[6]-3:C-4:C-3:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CC[6]C)(H)2	C(C[6]C[6]2)(CHHN)(CCH)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CC[6]C)(H)2	C(C[6]C[6]2)(CHHN)(CCH)	N(C[6a]C[6a]2)(CCHH)(SCOO)	113.0680	0.000	1	113.0680	0.000	1	113.0680	0.000	1	113.3830	6.906	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	N-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCN)(H)2	C(NC[6a]S)(CHHN)(CHH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCN)(H)2	C(NC[6a]S)(CHHN)(CHH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	113.3830	6.906	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	4:1:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:O-1:O-1:	C(CC[6a]C)(NOO)(H)2	C(C[6a]C[6a]2)(CHHN)(CBr2)	N(CCHH)(O)2	C(CC[6a]C)(NOO)(H)2	C(C[6a]C[6a]2)(CHHN)(CBr2)	N(CCHH)(O)2	110.9890	0.000	1	110.9890	0.000	1	110.9890	0.000	1	110.9890	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	4:3:1:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:C-3:H-1:	C(CCC)(NCH)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CCHH)(CCO)(H)	C(CCC)(NCH)(H)2	C(CC[6a]H)(CHHN)(COO)	N(CCHH)(CCO)(H)	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	4:4:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	S-4:C-4:H-1:	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCC)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCC)	N(SC[6a]OO)(CCHH)(H)	109.2760	0.000	1	109.2760	0.000	1	109.5710	0.174	2	109.5710	0.174	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:3:	4:4:1:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	S-4:C-4:H-1:	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CHH)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	C(C[6a]C[6a]2)(CHHN)(CHH)	N(SC[6a]OO)(CCHH)(H)	109.8660	0.000	1	109.8660	0.000	1	109.5710	0.174	2	109.5710	0.174	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:4:	3:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-4:	C-3:C-4:C-4:	C(CCC)(NCC)(H)2	C(CC[5a]C[6a])(CCFF)(CHHN)	N(CC[5a]O)(CCHH)(CH3)	C(CCC)(NCC)(H)2	C(CC[5a]C[6a])(CCFF)(CHHN)	N(CC[5a]O)(CCHH)(CH3)	111.1605	0.569	2	111.1605	0.324	2	111.1605	0.324	2	111.4453	0.405	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	3:4:4:	3:4:4:	C-3:N-3:H-1:H-1:	C-3:P-4:C-4:	C-3:C-4:C-4:	C(CCP)(NCC)(H)2	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	N(CC[5a]O)(CCHH)(CH3)	C(CCP)(NCC)(H)2	C(CC[5a]C[6a])(PC[6a]2O)(CHHN)	N(CC[5a]O)(CCHH)(CH3)	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	111.4453	0.405	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CC[5]O)(CCHH)(H)	113.9190	0.000	1	113.9190	0.000	1	114.7460	0.515	3	113.8557	3.541	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CC[6a]O)(CCHH)(H)	115.1595	0.071	2	115.1595	0.005	2	114.7460	0.515	3	113.8557	3.541	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6]-3:C-4:H-1:	C(NC[6]H)(COO)(H)2	C(CHHN)(O)2	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(COO)(H)2	C(CHHN)(O)2	N(C[6]C[5a,6]N[6])(CCHH)(H)	114.9150	0.000	1	114.9150	0.000	1	114.9150	0.000	1	113.8557	3.541	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(O)2	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(O)2	N(C[6a]N[6a]2)(CCHH)(H)	112.6123	2.457	3	112.6123	6.039	3	112.6123	6.039	3	113.8557	3.541	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]C[6a]2)(CCHH)(CCO)	114.3890	0.000	1	114.3890	0.000	1	114.3890	0.000	1	114.3890	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:H-1:H-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHH)(H)2	C(CHHN)(H)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHH)(H)2	C(CHHN)(H)2	N(C[6a]C[6a]2)(CCHH)2	99.8986	8.838	2	99.8986	78.110	2	99.8986	78.110	2	109.5205	73.405	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]C[6a]2)(CCHH)2	113.3025	2.507	2	113.3025	6.284	2	114.3315	3.724	4	109.5205	73.405	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-1:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(CHHN)(O)2	N(C[6a]N[6a]2)(CCHH)2	115.3605	0.808	2	115.3605	0.653	2	114.3315	3.724	4	109.5205	73.405	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CCHH)(CCO)(H)	112.2022	1.532	31	112.2022	2.348	31	112.2875	2.506	32	112.2875	2.506	32	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CCHH)(CNN)(H)	114.9340	0.000	1	114.9340	0.000	1	112.2875	2.506	32	112.2875	2.506	32	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:H-1:H-1:	C-4:C-4:C-3:	C(CHH)(NCC)(H)2	C(CHHN)(H)2	N(CCHH)(CH3)(CCO)	C(CHH)(NCC)(H)2	C(CHHN)(H)2	N(CCHH)(CH3)(CCO)	100.4730	0.000	1	100.4730	0.000	1	100.4730	0.000	1	110.6557	47.354	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:1:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(O)2	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(CHHN)(O)2	N(CCHH)(CH3)(CNN)	114.0500	1.380	3	114.0500	1.906	3	114.0500	1.906	3	110.6557	47.354	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6]-3:C[6]-3:C-4:	C(NC[6]2)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6]C[6]N[6])2(CCHH)	C(NC[6]2)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6]C[6]N[6])2(CCHH)	114.0380	0.000	1	114.0380	0.000	1	114.0380	0.000	1	113.1873	1.669	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	112.5650	0.000	1	112.5650	0.000	1	113.4363	2.607	4	113.1873	1.669	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	113.7267	1.845	3	113.7267	3.404	3	113.4363	2.607	4	113.1873	1.669	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CCHH)	C(NC[6a]2)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CCHH)	112.9265	1.348	6	112.9265	1.816	6	112.9234	1.513	7	113.1873	1.669	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(NC[6a]2)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	112.9050	0.000	1	112.9050	0.000	1	112.9234	1.513	7	113.1873	1.669	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-2:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	N(CC[5]O)(CCHH)(H)	115.7040	0.000	1	115.7040	0.000	1	115.7040	0.000	1	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5]H)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5]H)(CCHH)(H)	109.8150	0.000	1	109.8150	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5]O)(CCHH)(H)	112.8338	1.498	22	112.8338	2.243	22	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5a]C[5])(CCHH)(H)	110.4780	0.000	1	110.4780	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[5a]O)(CCHH)(H)	111.6170	1.708	7	111.6170	2.917	7	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6]O)(CCHH)(H)	114.0324	1.228	8	114.0324	1.507	8	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]C)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]C)(CCHH)(H)	108.2410	0.000	1	108.2410	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]C[5])(CCHH)(H)	108.8655	0.791	2	108.8655	0.626	2	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]Cr)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]Cr)(CCHH)(H)	111.9830	0.000	1	111.9830	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]O)(CCHH)(H)	112.4579	1.297	13	112.4579	1.683	13	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CN[5]S)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CN[5]S)(CCHH)(H)	108.3530	0.000	1	108.3530	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OCo)(O)	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OCo)(O)	N(CC[6a]O)(CCHH)(H)	113.8243	1.290	3	113.8243	1.665	3	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CC[6a]C[6])(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CC[6a]C[6])(CCHH)(H)	107.9020	0.000	1	107.9020	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CC[6a]O)(CCHH)(H)	113.1344	1.457	10	113.1344	2.123	10	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CN[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CN[6]O)(CCHH)(H)	110.9620	0.000	1	110.9620	0.000	1	112.4466	3.536	72	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-3:C-4:O-1:	C(COO)(NCO)(H)2	C(CHHN)(OC)(O)	N(CC[6a]H)(CCHH)(O)	C(COO)(NCO)(H)2	C(CHHN)(OC)(O)	N(CC[6a]H)(CCHH)(O)	108.4180	0.000	1	108.4180	0.000	1	108.4180	0.000	1	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NC)(O)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NC)(O)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	114.2830	0.000	1	114.2830	0.000	1	114.2830	0.000	1	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[5]-3:C-4:H-1:	C(NC[5]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5]C[5]2)(CCHH)(H)	113.2883	1.179	3	113.2883	1.391	3	113.2883	1.391	3	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(NC[5a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	110.5470	0.000	1	110.5470	0.000	1	110.5470	0.000	1	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6]-3:C-4:H-1:	C(NC[6]H)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6]C[5a,6]N[6])(CCHH)(H)	110.9460	0.000	1	110.9460	0.000	1	112.2428	0.552	5	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6]-3:C-4:H-1:	C(NC[6]H)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6]N[6]2)(CCHH)(H)	112.5670	0.188	4	112.5670	0.035	4	112.2428	0.552	5	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]B[6a]C[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]B[6a]C[6a])(CCHH)(H)	109.1540	0.000	1	109.1540	0.000	1	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(H)	109.5595	0.059	2	109.5595	0.003	2	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.5840	2.640	3	109.5840	6.969	3	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]N[6a]2)(CCHH)(H)	113.0281	1.317	9	113.0281	1.735	9	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]N[6a]2)(CCHH)(H)	113.5375	2.872	2	113.5375	8.246	2	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OLi)(O)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OLi)(O)	N(C[6a]N[6a]2)(CCHH)(H)	116.0350	0.000	1	116.0350	0.000	1	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	C(CHHN)(OMn)(O)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	C(CHHN)(OMn)(O)	N(C[6a]N[6a]2)(CCHH)(H)	114.7710	0.000	1	114.7710	0.000	1	112.2189	6.160	19	112.4111	3.960	103	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:2:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)(NO)	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:N-2:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	116.9430	0.000	1	116.9430	0.000	1	116.9430	0.000	1	113.4627	6.244	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	113.4506	2.841	5	113.4506	8.069	5	113.0276	5.190	8	113.4627	6.244	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	112.3227	0.913	3	112.3227	0.834	3	113.0276	5.190	8	113.4627	6.244	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5a]C[5a]S[5a])(CCHH)2	112.6865	0.217	2	112.6865	0.047	2	112.6865	0.047	2	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)2	114.0726	1.972	23	114.0726	3.889	23	113.6872	3.528	34	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	111.6127	0.087	3	111.6127	0.008	3	113.6872	3.528	34	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	112.1200	0.000	1	112.1200	0.000	1	113.6872	3.528	34	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)(CH3)	113.4600	0.000	1	113.4600	0.000	1	113.6872	3.528	34	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]C[6a]2)(CCHH)2	113.7745	2.536	2	113.7745	6.433	2	113.6872	3.528	34	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(CHHN)(OH)(O)	N(C[6a]N[6a]2)(CCHH)2	113.4317	1.331	4	113.4317	1.771	4	113.6872	3.528	34	113.6316	3.382	36	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(COO)(NHH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(H)2	C(COO)(NHH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(H)2	110.0750	0.144	2	110.0750	0.021	2	110.0750	0.021	2	110.0750	0.021	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-2:H-1:	C-4:C-3:H-1:	C(CHN)(NCH)(H)2	C(CHHN)(NN)(H)	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	C(CHHN)(NN)(H)	N(CCHH)(CCO)(H)	113.3700	0.290	3	113.3700	0.084	3	113.3700	0.084	3	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	N(CCHH)(CCO)(H)	114.1060	0.000	1	114.1060	0.000	1	113.0300	2.316	2	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NC)(O)	N(CCHH)(COO)(H)	111.9540	0.000	1	111.9540	0.000	1	113.0300	2.316	2	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CCO)(H)	112.1622	1.172	16	112.1622	1.373	16	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CNO)(H)	114.8075	3.712	2	114.8075	13.776	2	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CNS)(H)	109.8212	1.633	6	109.8212	2.666	6	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CCO)(H)	112.6287	2.201	39	112.6287	4.844	39	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CHO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CHO)(H)	110.9820	0.000	1	110.9820	0.000	1	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CNO)(H)	113.0210	0.000	1	113.0210	0.000	1	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CNS)(H)	110.8807	1.392	3	110.8807	1.937	3	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CCHH)(COO)(H)	114.9020	0.000	1	114.9020	0.000	1	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OPd)(O)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OPd)(O)	N(CCHH)(CCO)(H)	113.9870	0.000	1	113.9870	0.000	1	112.3027	4.457	70	112.3648	4.246	75	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:3:2:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-3:O-2:	C(COO)(NCO)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CCO)(OH)	C(COO)(NCO)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CCO)(OH)	112.0630	0.173	2	112.0630	0.030	2	112.0630	0.030	2	112.0630	0.030	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OC)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OC)(O)	N(SC[6a]OO)(CCHH)(H)	113.6900	0.000	1	113.6900	0.000	1	113.6427	2.058	6	113.6427	2.058	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OH)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OH)(O)	N(SC[6a]OO)(CCHH)(H)	113.4190	1.767	4	113.4190	3.123	4	113.6427	2.058	6	113.6427	2.058	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OMn)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OMn)(O)	N(SC[6a]OO)(CCHH)(H)	114.4900	0.000	1	114.4900	0.000	1	113.6427	2.058	6	113.6427	2.058	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:2:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:N-2:	C(COO)(NCN)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CC3)(NO)	C(COO)(NCN)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CC3)(NO)	110.7580	0.000	1	110.7580	0.000	1	110.7580	0.000	1	110.7580	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCCH)(CCHH)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCCH)(CCHH)(CCO)	113.6045	1.138	2	113.6045	1.294	2	113.3421	1.736	13	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CC3)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CC3)(CCO)	112.6300	0.462	4	112.6300	0.213	4	113.3421	1.736	13	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)2(CNN)	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)2(CNN)	112.4100	0.000	1	112.4100	0.000	1	113.3421	1.736	13	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]CH)(CCHH)(CCO)	114.0945	1.397	2	114.0945	1.950	2	113.3421	1.736	13	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CH3)(CNN)	115.4880	0.567	2	115.4880	0.322	2	113.3421	1.736	13	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CH3)(CSS)	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CH3)(CSS)	112.0715	0.125	2	112.0715	0.016	2	113.3421	1.736	13	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[5]-4:C-4:C-3:	C(NC[5]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5]C[5]2H)(CCHH)(CCO)	C(NC[5]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5]C[5]2H)(CCHH)(CCO)	112.7835	0.298	2	112.7835	0.089	2	112.7835	0.089	2	113.2676	1.533	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:S-4:	C(COO)(NCS)(H)2	C(CHHN)(OC)(O)	N(CCHH)2(SCOO)	C(COO)(NCS)(H)2	C(CHHN)(OC)(O)	N(CCHH)2(SCOO)	115.6390	0.000	1	115.6390	0.000	1	115.6390	0.000	1	115.5050	0.036	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	P-4:P-4:C-4:	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	N(PC[6a]2Ni)2(CCHH)	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	N(PC[6a]2Ni)2(CCHH)	115.3710	0.000	1	115.3710	0.000	1	115.3710	0.000	1	115.5050	0.036	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:2:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-2:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OCu)2	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	C(CHHN)(OCu)2	N(CCHH)(CNN)(H)	112.9220	0.808	2	112.9220	0.652	2	114.1617	1.614	7	114.1617	1.614	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:2:2:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-2:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OPd)2	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OPd)2	N(CCHH)(CCO)(H)	114.6576	1.087	5	114.6576	1.182	5	114.1617	1.614	7	114.1617	1.614	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	114.2190	0.000	1	114.2190	0.000	1	113.5663	0.663	3	113.7686	0.422	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	113.2400	0.829	2	113.2400	0.687	2	113.5663	0.663	3	113.7686	0.422	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)2(CCHH)	114.2410	0.000	1	114.2410	0.000	1	114.0720	0.057	2	113.7686	0.422	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]N[6a])2(CCHH)	C(NC[6a]2)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]N[6a])2(CCHH)	113.9030	0.000	1	113.9030	0.000	1	114.0720	0.057	2	113.7686	0.422	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]O)(CCHH)(H)	112.3354	1.632	10	112.3354	2.663	10	112.8451	3.698	15	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[5,5,6]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[5,5,6]O)(CCHH)(H)	113.0680	0.000	1	113.0680	0.000	1	112.8451	3.698	15	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]C)(CCHH)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]C)(CCHH)(H)	113.2420	0.000	1	113.2420	0.000	1	112.8451	3.698	15	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]O)(CCHH)(H)	117.8320	0.000	1	117.8320	0.000	1	112.8451	3.698	15	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CN[6]S)(CCHH)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CN[6]S)(CCHH)(H)	112.5900	0.057	2	112.5900	0.003	2	112.8451	3.698	15	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CC[6]O)(CCHH)(H)	108.5080	0.000	1	108.5080	0.000	1	113.9820	3.704	22	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[5]O)(CCHH)(H)	114.7192	1.496	13	114.7192	2.238	13	113.9820	3.704	22	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[6]O)(CCHH)(H)	115.7490	0.000	1	115.7490	0.000	1	113.9820	3.704	22	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]O)(CCHH)(H)	113.3810	0.000	1	113.3810	0.000	1	113.9820	3.704	22	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	N(CC[5]O)(CCHH)(H)	113.2712	1.110	5	113.2712	1.231	5	113.9820	3.704	22	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NHN)(O)	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NHN)(O)	N(CC[6a]O)(CCHH)(H)	112.2600	0.000	1	112.2600	0.000	1	113.9820	3.704	22	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	113.2890	0.000	1	113.2890	0.000	1	113.3555	0.009	2	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]N[6a])(CCHH)(H)	113.4220	0.000	1	113.4220	0.000	1	113.3555	0.009	2	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6]-3:C-4:H-1:	C(NC[6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6]N[6]2)(CCHH)(H)	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	111.8290	0.000	1	111.8290	0.000	1	113.3314	15.419	5	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	117.0390	0.000	1	117.0390	0.000	1	113.3314	15.419	5	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]N[6a]2)(CCHH)(H)	111.6310	0.000	1	111.6310	0.000	1	113.3314	15.419	5	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHH)(O)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHH)(O)	N(C[6a]C[6a]N[6a])(CCHH)(H)	117.6970	0.000	1	117.6970	0.000	1	113.3314	15.419	5	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	108.4610	0.000	1	108.4610	0.000	1	113.3314	15.419	5	113.5425	4.728	45	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5a]N[5a]2)(CCHH)(CCO)	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[6a]C[6a]2)(CCHH)(COO)	112.0060	0.000	1	112.0060	0.000	1	113.8704	1.866	5	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(COO)	113.2140	0.000	1	113.2140	0.000	1	113.8704	1.866	5	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(CCO)	114.7107	0.848	3	114.7107	0.719	3	113.8704	1.866	5	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCC)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCC)(O)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	111.2880	0.000	1	111.2880	0.000	1	112.7279	6.693	10	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCC)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	111.2175	0.200	4	111.2175	0.040	4	112.7279	6.693	10	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	115.9610	2.678	3	115.9610	7.173	3	112.7279	6.693	10	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	C(CHHN)(NHH)(O)	N(C[6a]C[6a]2)(CCHH)(CCO)	111.6190	0.870	2	111.6190	0.756	2	112.7279	6.693	10	113.0854	4.812	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6]O)(CCHH)2	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6]O)(CCHH)2	115.5580	5.439	2	115.5580	29.583	2	113.5544	6.756	8	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-3:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]O)(CCHH)2	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]O)(CCHH)2	112.8865	1.183	6	112.8865	1.400	6	113.5544	6.756	8	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:Cl-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CClC)(H)2	C(CHHN)(CCH)(Cl)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CClC)(H)2	C(CHHN)(CCH)(Cl)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	113.7650	0.000	2	113.7650	0.000	2	113.7650	0.000	2	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5]-3:C-4:C-4:	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]2)(CCHH)2	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]2)(CCHH)2	113.1735	0.868	4	113.1735	0.753	4	113.1735	0.753	4	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	116.1540	2.275	2	116.1540	5.178	2	116.1540	5.178	2	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6]-3:S-4:C-4:	C(NC[6]S)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	113.7050	0.000	1	113.7050	0.000	1	113.7050	0.000	1	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(CH3)	114.9830	0.000	1	114.9830	0.000	1	114.9783	0.320	3	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)2	114.9760	0.800	2	114.9760	0.641	2	114.9783	0.320	3	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(SCOO)	115.6180	0.000	1	115.6180	0.000	1	115.6180	0.000	1	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	111.8520	0.000	1	111.8520	0.000	1	111.8520	0.000	1	113.9580	3.773	22	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:F-1:	C-4:C-3:H-1:	C(CCF)(NCH)(H)2	C(CHHN)(CCH)(F)	N(CCHH)(COO)(H)	C(CCF)(NCH)(H)2	C(CHHN)(CCH)(F)	N(CCHH)(COO)(H)	114.1440	0.000	1	114.1440	0.000	1	114.1440	0.000	1	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(CCO)(H)	109.7630	0.000	1	109.7630	0.000	1	112.9854	2.595	22	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(COO)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(COO)(H)	112.1388	1.137	4	112.1388	1.293	4	112.9854	2.595	22	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CCO)(H)	113.2996	1.297	7	113.2996	1.682	7	112.9854	2.595	22	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CNO)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CNO)(H)	112.5720	0.000	1	112.5720	0.000	1	112.9854	2.595	22	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CNS)(H)	113.5213	1.726	9	113.5213	2.978	9	112.9854	2.595	22	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:I-1:	C-4:C-3:H-1:	C(CCI)(NCH)(H)2	C(CHHN)(CSeH)(I)	N(CCHH)(CCO)(H)	C(CCI)(NCH)(H)2	C(CHHN)(CSeH)(I)	N(CCHH)(CCO)(H)	112.0170	0.000	2	112.0170	0.000	2	112.0170	0.000	2	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CCO)(H)	112.8890	0.000	1	112.8890	0.000	1	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CNO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CNO)(H)	107.9600	0.000	1	107.9600	0.000	1	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCC)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCC)(H)	111.9620	4.371	3	111.9620	19.105	3	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(H)	112.0313	2.289	75	112.0313	5.242	75	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(COO)(H)	112.4283	2.303	30	112.4283	5.304	30	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCN)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCN)(O)	N(CCHH)(COO)(H)	113.0830	0.000	1	113.0830	0.000	1	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	N(CCHH)(CCO)(H)	114.4938	1.619	8	114.4938	2.621	8	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NHN)(O)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NHN)(O)	N(CCHH)(COO)(H)	113.5230	0.000	1	113.5230	0.000	1	112.2874	5.582	120	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	C-4:C-3:H-1:	C(CNS)(NCH)(H)2	C(CHHN)(NCH)(S)	N(CCHH)(CCO)(H)	C(CNS)(NCH)(H)2	C(CHHN)(NCH)(S)	N(CCHH)(CCO)(H)	116.0055	0.152	2	116.0055	0.023	2	116.0055	0.023	2	112.4514	5.184	147	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:2:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:O-2:	C(CNO)(NCO)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CCO)(OH)	112.5387	1.302	4	112.5387	1.696	4	112.5387	1.696	4	112.5387	1.696	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(CCO)(COO)	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CCHH)(CCO)(COO)	112.9505	0.013	2	112.9505	0.000	2	112.9505	0.000	2	112.6860	0.210	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHH)(O)	N(CCHH)(CCO)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHH)(O)	N(CCHH)(CCO)(NCH)	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	112.6860	0.210	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]HH)(CC[5]O)(CCHH)	111.6425	0.811	2	111.6425	0.658	2	112.5826	1.094	5	113.6512	7.726	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-3:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6]CH)(CC[6a]O)(CCHH)	113.2093	0.622	3	113.2093	0.387	3	112.5826	1.094	5	113.6512	7.726	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	S-4:C-3:C-4:	C(CNO)(NCS)(H)2	C(CHHN)(NCO)(O)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CNO)(NCS)(H)2	C(CHHN)(NCO)(O)	N(SC[6a]OO)(CC[6a]C)(CCHH)	118.9940	0.000	1	118.9940	0.000	1	118.9940	0.000	1	113.6512	7.726	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CNO)(NHS)(H)2	C(CHHN)(NHN)(O)	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	C(CHHN)(NHN)(O)	N(SC[6a]OO)(CCHH)(H)	112.8030	0.570	2	112.8030	0.325	2	112.8030	0.325	2	112.8030	0.325	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]HH)(CCHH)(CNO)	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]HH)(CCHH)(CNO)	113.3600	0.000	1	113.3600	0.000	1	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(CCO)	114.3420	1.663	2	114.3420	2.766	2	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(COO)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(COO)	113.8120	0.000	1	113.8120	0.000	1	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(CSS)	112.1880	1.633	5	112.1880	2.668	5	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(CSeN)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)2(CSeN)	112.3630	0.008	2	112.3630	0.000	2	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[5]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[5]CH)(CCHH)(CCO)	114.0950	0.000	1	114.0950	0.000	1	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[5]CH)(CCHH)(COO)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[5]CH)(CCHH)(COO)	114.0650	0.000	1	114.0650	0.000	1	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[5]HH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[5]HH)(CCHH)(CCO)	114.3740	0.000	1	114.3740	0.000	1	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6]CH)(CCHH)(CCO)	114.2345	2.017	2	114.2345	4.070	2	113.2828	2.133	16	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-3:	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCHH)(CCH)	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCHH)(CCH)	114.3420	0.000	1	114.3420	0.000	1	116.6940	11.064	2	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-3:	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCHH)(CCO)	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCHH)(CCO)	119.0460	0.000	1	119.0460	0.000	1	116.6940	11.064	2	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCCH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCCH)(CCHH)(CCO)	112.3406	0.413	5	112.3406	0.170	5	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(CCO)	112.3214	0.788	9	112.3214	0.620	9	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	111.6068	1.073	45	111.6068	1.152	45	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]2H)(CCHH)(CCO)	111.1170	1.162	4	111.1170	1.351	4	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCO)	112.2258	1.482	17	112.2258	2.197	17	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCS)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]CH)(CCHH)(CCS)	110.1850	0.000	1	110.1850	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	111.2267	1.149	24	111.2267	1.320	24	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CC3)(CCO)	118.0890	0.000	1	118.0890	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CH3)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CH3)(CCO)	113.6730	0.000	1	113.6730	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CH3)(CNO)	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CH3)(CNO)	110.1240	0.000	1	110.1240	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]CH)(CCHH)(CCO)	111.7700	0.000	1	111.7700	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]HH)(CCHH)(CCO)	114.7970	0.000	1	114.7970	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]CH)(CCHH)(CCO)	115.8335	2.611	2	115.8335	6.819	2	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)(CCO)	112.0400	0.000	1	112.0400	0.000	1	111.8495	2.151	113	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	C-4:C-4:C-3:	C(CNS)(NCC)(H)2	C(CHHN)(NCC)(S)	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CHHN)(NCC)(S)	N(CC[6a]2H)(CCHH)(CCO)	113.6577	0.202	3	113.6577	0.041	3	113.9973	0.269	6	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:S-1:	C-4:C-4:C-3:	C(CNS)(NCC)(H)2	C(CHHN)(NCC)(S)	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	C(CHHN)(NCC)(S)	N(CC[6a]CH)(CCHH)(CCO)	114.3370	0.535	3	114.3370	0.286	3	113.9973	0.269	6	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[3]-4:C-4:C-3:	C(NC[3]C)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	113.7563	3.133	3	113.7563	9.815	3	113.7563	9.815	3	112.2154	2.911	140	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	N(SC[6a]OO)(CCHH)2	113.2350	0.000	1	113.2350	0.000	1	114.5241	4.002	7	114.2397	3.975	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	N(SC[6a]OO)(CCHH)2	111.0630	0.000	1	111.0630	0.000	1	114.5241	4.002	7	114.2397	3.975	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCCH)(CCHH)	115.4742	1.210	5	115.4742	1.464	5	114.5241	4.002	7	114.2397	3.975	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]2Os)(CCHH)2	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]2Os)(CCHH)2	114.6930	1.546	2	114.6930	2.389	2	114.6930	2.389	2	114.2397	3.975	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6]-4:S-4:C-4:	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	111.3420	0.000	1	111.3420	0.000	1	111.3420	0.000	1	114.2397	3.975	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:3:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CHH)(COO)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CHH)(COO)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	114.7235	0.446	2	114.7235	0.199	2	114.7235	0.199	2	114.7235	0.199	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:3:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:N-3:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CNN)(H)2	C(CHHN)(NOO)2	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CNN)(H)2	C(CHHN)(NOO)2	N(C[5a]C[5a]N[5a])(CCHH)(H)	113.9985	0.887	2	113.9985	0.788	2	113.9985	0.788	2	113.9985	0.788	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(CCC)(H)2	C(CHHN)(CHH)(COO)	N(C[6a]C[6a]2)(PC[6a]2O)(CCHH)	C(NC[6a]P)(CCC)(H)2	C(CHHN)(CHH)(COO)	N(C[6a]C[6a]2)(PC[6a]2O)(CCHH)	114.8950	0.000	1	114.8950	0.000	1	114.8950	0.000	1	113.2763	5.042	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CCC)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CCC)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	113.2763	5.042	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:3:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:N-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCN)(H)2	C(CHHN)(CHH)(NCC)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCN)(H)2	C(CHHN)(CHH)(NCC)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	110.7130	0.000	1	110.7130	0.000	1	110.7130	0.000	1	113.2763	5.042	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:1:	3:4:1:	C-3:N-3:H-1:H-1:	P-4:C-4:H-1:	C-3:C-4:H-1:	C(CHP)(NCH)(H)2	C(PC[6a]2Pt)(CHHN)(H)	N(CC[6a]O)(CCHH)(H)	C(CHP)(NCH)(H)2	C(PC[6a]2Pt)(CHHN)(H)	N(CC[6a]O)(CCHH)(H)	107.5040	0.000	1	107.5040	0.000	1	107.5040	0.000	1	107.5040	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:1:	4:3:1:	C-3:N-3:H-1:H-1:	C[5]-4:C-4:O-1:	C-4:C-3:H-1:	C(CC[5]O)(NCH)(H)2	C(C[5]C[5,5]C[5]H)(CHHN)(O)	N(CCHH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	C(C[5]C[5,5]C[5]H)(CHHN)(O)	N(CCHH)(CCO)(H)	111.6760	0.000	1	111.6760	0.000	1	111.6760	0.000	1	111.6760	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:1:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:C-4:O-1:	C-4:C-3:C-4:	C(CCO)(NCC)(H)2	C(CHHN)(CC3)(O)	N(CC[6a]2H)(CC[3]O)(CCHH)	C(CCO)(NCC)(H)2	C(CHHN)(CC3)(O)	N(CC[6a]2H)(CC[3]O)(CCHH)	114.6740	0.491	2	114.6740	0.241	2	114.6740	0.241	2	114.6740	0.241	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-4:H-1:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	C(CC[5]HH)(CHHN)(H)	N(CCHH)2(CHH)	C(CCH)(NCC)(H)2	C(CC[5]HH)(CHHN)(H)	N(CCHH)2(CHH)	112.6100	0.000	1	112.6100	0.000	1	112.6100	0.000	1	112.6100	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:2:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-2:	S-4:S-4:C-4:	C(CCC)(NSS)(H)2	C(CHHN)(CH3)(CC)	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	C(CHHN)(CH3)(CC)	N(SC[6a]OO)2(CCHH)	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:3:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCC)(H)2	C(CHHN)(CH3)(CCH)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCC)(H)2	C(CHHN)(CH3)(CCH)	N(C[6a]C[6a]2)2(CCHH)	116.6460	0.000	1	116.6460	0.000	1	116.6460	0.000	1	116.6460	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCC)(H)2	C(CHHN)(CH3)(CHH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCC)(H)2	C(CHHN)(CH3)(CHH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	111.1760	0.000	1	111.1760	0.000	1	111.1760	0.000	1	114.7810	4.774	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCC)(H)2	C(CHHN)2(CHO)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCC)(H)2	C(CHHN)2(CHO)	N(C[6a]C[6a]2)(CCHH)2	115.6822	0.975	4	115.6822	0.950	4	115.6822	0.950	4	114.7810	4.774	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:1:1:	4:4:3:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:C-3:	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	N(CC[6a]HH)(CCHH)(CCO)	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	N(CC[6a]HH)(CCHH)(CCO)	113.6575	0.920	2	113.6575	0.846	2	113.6575	0.846	2	113.6575	0.846	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	2:4:3:	4:1:1:	C-3:N-3:N-3:Cl-1:	N-2:C-4:N-3:	C-4:O-1:O-1:	C(CNN)(NOO)2(Cl)	C(NN[5a])(CClNN)(NHH)	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	C(NN[5a])(CClNN)(NHH)	N(CClCN)(O)2	109.6870	0.757	2	109.6870	0.572	2	109.6870	0.572	2	109.6870	0.572	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:2:4:	4:3:4:	C-3:C-3:N-3:H-1:	C[6a]-3:N-2:C-4:	C-4:C-3:C-4:	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CC[6a]N)(CNO)(NCC)(H)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	108.5360	0.000	1	108.5360	0.000	1	108.5360	0.000	1	108.5360	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:4:1:	3:3:4:	C-3:N-3:C-3:F-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(CCFN)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(CCFN)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	115.7680	0.000	1	115.7680	0.000	1	115.7680	0.000	1	115.7680	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:4:1:	3:4:1:	C-3:N-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C[5a]-3:C-4:H-1:	C(CC[6a]O)(NC[5a]H)2(H)	C(C[6a]C[6a]2)(CHNN)(O)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C(CC[6a]O)(NC[5a]H)2(H)	C(C[6a]C[6a]2)(CHNN)(O)	N(C[5a]C[5a]N[5a])(CCHN)(H)	108.1730	0.018	2	108.1730	0.000	2	108.1730	0.000	2	107.8473	0.520	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:4:1:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.6845	0.872	4	107.6845	0.760	4	107.6845	0.760	4	107.8473	0.520	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:4:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(CC[6a]CH)(CCO)(H)	108.3355	0.510	2	108.3355	0.260	2	108.2735	0.360	6	108.2735	0.360	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:4:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(CC[6a]CH)(CC[6a]O)(H)	108.2425	0.714	4	108.2425	0.509	4	108.2735	0.360	6	108.2735	0.360	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	3:4:3:	3:4:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	114.1150	0.000	1	114.1150	0.000	1	114.1150	0.000	1	114.1150	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:1:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(COO)(H)	110.9630	0.000	1	110.9630	0.000	1	110.9630	0.000	1	111.9623	5.519	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:1:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	N(CC[6a]CH)(CCO)(H)	110.2780	0.000	1	110.2780	0.000	1	112.4620	9.540	2	111.9623	5.519	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:1:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	N(CC[6a]CH)(COO)(H)	114.6460	0.000	1	114.6460	0.000	1	112.4620	9.540	2	111.9623	5.519	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:1:	C-3:N-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(COO)(NCH)2(H)	C(CHNN)(OC)(O)	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	C(CHNN)(OC)(O)	N(CC[6a]O)(CCHN)(H)	111.4110	0.000	1	111.4110	0.000	1	111.4110	0.000	1	109.0834	2.374	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:1:	C[5]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]CH)(H)	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	109.0834	2.374	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C(CC[6a]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	C(CC[6a]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.7330	0.210	3	107.7330	0.044	3	107.7330	0.044	3	109.0834	2.374	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:1:	N-3:C-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)2(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(COO)2(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	110.5730	1.356	2	110.5730	1.839	2	110.5730	1.839	2	109.0834	2.374	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:1:	N-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(NCH)(H)	C(CHNN)(OC)(O)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(COO)(NCH)(H)	C(CHNN)(OC)(O)	N(C[6a]C[6a]2)(CCHN)(H)	107.1380	0.000	1	107.1380	0.000	1	107.1380	0.000	1	109.0834	2.374	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:1:	N[5]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	C(CN[5]HN)(OC)(O)	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	C(CN[5]HN)(OC)(O)	N(C[6a]C[6a]2)(CN[5]CH)(H)	109.1550	0.140	2	109.1550	0.020	2	109.1550	0.020	2	109.0834	2.374	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	108.2310	0.624	3	108.2310	0.389	3	108.2310	0.389	3	108.2310	0.389	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:1:1:	C-3:N-3:N-3:Cl-1:	C-4:N-2:N-1:	C-4:O-1:O-1:	C(CNN)(NOO)2(Cl)	C(CClNN)(NC)(N)	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	C(CClNN)(NC)(N)	N(CClCN)(O)2	109.3790	1.952	2	109.3790	3.809	2	109.3790	3.809	2	109.3790	3.809	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(COO)(NHN)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(NC[5a])(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(NC[5a])(H)	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:O-2:H-1:	C-4:C-3:H-1:	C(CHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	C(CCHN)(OH)(H)	N(CCCH)(COO)(H)	107.6740	0.000	1	107.6740	0.000	1	107.6740	0.000	1	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-2:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CC)(H)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CC)(H)	N(CC[6a]CH)(COO)(H)	109.9850	1.100	2	109.9850	1.211	2	109.9850	1.211	2	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(CCO)(H)	108.6453	2.177	4	108.6453	4.741	4	109.1510	2.907	7	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(COO)(H)	110.3670	0.000	1	110.3670	0.000	1	109.1510	2.907	7	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OH)(O)	N(CC[6a]CH)(CCO)(H)	109.1110	0.000	1	109.1110	0.000	1	109.1510	2.907	7	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OH)(O)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OH)(O)	N(CC[6a]CH)(COO)(H)	109.9980	0.000	1	109.9980	0.000	1	109.1510	2.907	7	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	N-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(NC[6a]H)(COO)(NCH)(H)	C(CHNN)(OC)(O)	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	C(CHNN)(OC)(O)	N(CCHN)(COO)(H)	108.0510	0.000	1	108.0510	0.000	1	108.0510	0.000	1	109.0684	2.336	11	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-2:H-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	110.6140	0.000	1	110.6140	0.000	1	110.6140	0.000	1	110.2880	0.213	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(SC[6a]OO)(H)	109.9620	0.000	1	109.9620	0.000	1	109.9620	0.000	1	110.2880	0.213	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(COO)(NCC)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)2(CC[6a]O)	110.4830	0.000	1	110.4830	0.000	1	110.4830	0.000	1	110.4830	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:1:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:C-4:	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	112.3555	1.107	2	112.3555	1.225	2	112.3555	1.225	2	112.3555	1.225	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:2:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:N-2:O-2:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NS)(OC)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NS)(OC)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.5010	0.000	1	108.5010	0.000	1	108.5010	0.000	1	108.5010	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:2:	4:1:1:	C-3:N-3:N-3:Cl-1:	C-4:N-2:N-2:	C-4:O-1:O-1:	C(CNN)(NOO)2(Cl)	C(CClNN)(NCl)(NN)	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	C(CClNN)(NCl)(NN)	N(CClCN)(O)2	109.7040	1.521	4	109.7040	2.312	4	109.7040	2.312	4	109.7040	2.312	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:2:3:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:N-2:N-3:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C(CC[6a]HN)(NC[6a])(NCH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C(CC[6a]HN)(NC[6a])(NCH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	112.5483	0.245	3	112.5483	0.060	3	112.5483	0.060	3	112.5483	0.060	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:3:4:	C-3:N-3:C-3:F-1:	C-4:N-3:O-1:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(CCFN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(CCFN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	110.2140	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NHH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	C(CC[6a]HN)(NHH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	106.9680	0.000	1	106.9680	0.000	1	106.9680	0.000	1	106.9680	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[5a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	111.2190	0.000	1	111.2190	0.000	1	110.1470	2.298	2	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[5a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C(CC[5a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	109.0750	0.000	1	109.0750	0.000	1	110.1470	2.298	2	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(CC[6a]HN)(CCH)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	C(CC[6a]HN)(CCH)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	111.5420	0.000	1	111.5420	0.000	1	111.5420	0.000	1	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)	111.4540	0.000	1	111.4540	0.000	1	110.8770	1.096	5	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	110.8320	1.896	2	110.8320	3.597	2	110.8770	1.096	5	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	111.0420	0.000	1	111.0420	0.000	1	110.8770	1.096	5	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	110.2250	0.000	1	110.2250	0.000	1	110.8770	1.096	5	110.7776	1.159	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:4:	C[6a]-3:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	C(CC[6a]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	111.5900	0.176	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:4:	N[5a]-3:N-3:C-3:H-1:	C-4:C-3:I-1:	C[6a]-3:C-4:S-4:	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	111.9500	0.000	1	111.9500	0.000	1	111.5395	0.337	2	111.5900	0.176	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	3:4:4:	N[5a]-3:N-3:C-3:H-1:	C-4:C-3:I-1:	C[6a]-3:C-4:S-4:	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	C(CN[5a]HN)(CHH)(I)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	111.1290	0.000	1	111.1290	0.000	1	111.5395	0.337	2	111.5900	0.176	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:1:1:	C[6a]-3:C-3:N-3:F-1:	C-4:N-3:O-1:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(CNO)(NOO)(F)	C(CC[6a]FN)(NC[6a]C)(O)	N(CC[6a]CF)(O)2	C(C[6a]C[6a]2)(CNO)(NOO)(F)	C(CC[6a]FN)(NC[6a]C)(O)	N(CC[6a]CF)(O)2	104.3655	1.088	2	104.3655	1.184	2	104.3655	1.184	2	104.3655	1.184	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(COO)(H)	111.2157	1.205	3	111.2157	1.451	3	111.2157	1.451	3	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	108.8797	1.729	3	108.8797	2.990	3	108.8797	2.990	3	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	N(CC[6a]CH)(CC[5]O)(H)	108.9430	0.129	2	108.9430	0.017	2	109.9921	9.442	15	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCO)(H)	107.4830	1.689	4	107.4830	2.854	4	109.9921	9.442	15	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6a]H)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6a]H)(O)	N(CC[6a]CH)(CC[6a]O)(H)	106.4790	0.000	1	106.4790	0.000	1	109.9921	9.442	15	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(CCC)(H)	107.7230	0.000	1	107.7230	0.000	1	109.9921	9.442	15	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(CC[6a]O)(H)	108.1730	0.000	1	108.1730	0.000	1	109.9921	9.442	15	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NHN)(O)	N(CC[6a]CH)(CC[5]O)(H)	113.2813	1.450	6	113.2813	2.102	6	109.9921	9.442	15	110.0080	7.463	21	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(CC[6a]HN)(CHH)(H)	N(CC[6a]CH)(COO)(NCC)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	C(CC[6a]HN)(CHH)(H)	N(CC[6a]CH)(COO)(NCC)	108.8710	1.000	2	108.8710	1.000	2	108.8710	1.000	2	108.8710	1.000	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:4:	C-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:C-4:	C(CC[6a]N)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CC[6a]N)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(CCCH)	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	111.1405	0.550	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:4:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:C-4:	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	N(CC[5a]CH)(CC[6a]O)(CCCH)	111.2635	0.005	2	111.2635	0.000	2	111.2635	0.000	2	111.1405	0.550	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	110.5400	0.550	2	110.5400	0.303	2	110.6367	0.179	3	111.1405	0.550	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:3:4:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CC[6a]O)(CCHH)	110.8300	0.000	1	110.8300	0.000	1	110.6367	0.179	3	111.1405	0.550	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CHS)(H)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	C(CC[6a]HN)(CHS)(H)	N(CC[6a]CH)(CC[6a]3)(H)	109.4180	1.485	2	109.4180	2.205	2	109.4180	2.205	2	109.4180	2.205	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C(CC[5a]HN)(NCH)(O)	N(CC[5a]CH)(CC[6a]HH)(CCO)	110.5320	0.000	1	110.5320	0.000	1	110.5320	0.000	1	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[5a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C(CC[5a]HN)(NCH)(O)	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C(CC[5a]HN)(NCH)(O)	N(CC[5a]CH)(CC[6a]HH)(NOO)	109.9170	0.000	1	109.9170	0.000	1	109.9170	0.000	1	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(CCHH)(CCO)	112.4560	0.000	1	112.4560	0.000	1	111.0560	3.920	2	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(CCHH)(COO)	109.6560	0.000	1	109.6560	0.000	1	111.0560	3.920	2	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCCH)(CCO)	115.7670	0.000	1	115.7670	0.000	1	113.2012	4.407	5	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CCHH)(CCO)	111.9800	0.000	1	111.9800	0.000	1	113.2012	4.407	5	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	113.3360	0.000	1	113.3360	0.000	1	113.2012	4.407	5	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NCH)(O)	N(CC[6a]CH)2(CC[6a]O)	114.5160	0.000	1	114.5160	0.000	1	113.2012	4.407	5	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	110.4070	0.000	1	110.4070	0.000	1	113.2012	4.407	5	112.0630	4.625	9	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:1:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:S-4:C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	111.9450	0.000	1	111.9450	0.000	1	111.9450	0.000	1	111.9450	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:N-2:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(CC[6a]HN)(COO)(NN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	C(CC[6a]HN)(COO)(NN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	4:1:1:	C-3:N-3:N-3:Br-1:	C-4:N-3:N-2:	C-4:O-1:O-1:	C(CNN)(NOO)2(Br)	C(CBrNN)(NHH)(NBr)	N(CBrCN)(O)2	C(CNN)(NOO)2(Br)	C(CBrNN)(NHH)(NBr)	N(CBrCN)(O)2	109.7880	0.629	2	109.7880	0.396	2	109.7880	0.396	2	110.1801	1.757	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	4:1:1:	C-3:N-3:N-3:Cl-1:	C-4:N-3:N-2:	C-4:O-1:O-1:	C(CNN)(NOO)2(Cl)	C(CClNN)(NCH)(NCl)	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	C(CClNN)(NCH)(NCl)	N(CClCN)(O)2	109.3770	1.014	2	109.3770	1.028	2	109.7523	0.807	4	110.1801	1.757	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	4:1:1:	C-3:N-3:N-3:Cl-1:	C-4:N-3:N-2:	C-4:O-1:O-1:	C(CNN)(NOO)2(Cl)	C(CClNN)(NHH)(NCl)	N(CClCN)(O)2	C(CNN)(NOO)2(Cl)	C(CClNN)(NHH)(NCl)	N(CClCN)(O)2	110.1275	0.911	2	110.1275	0.831	2	109.7523	0.807	4	110.1801	1.757	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	4:1:1:	C-3:N-3:N-3:H-1:	C-4:N-3:N-2:	C-4:O-1:O-1:	C(CNN)(NOO)2(H)	C(CHNN)(NHH)(NN)	N(CCHN)(O)2	C(CNN)(NOO)2(H)	C(CHNN)(NHH)(NN)	N(CCHN)(O)2	111.4280	2.308	2	111.4280	5.327	2	111.4280	5.327	2	110.1801	1.757	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-2:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CC[6a]HN)(CCH)(OC)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CC[6a]HN)(CCH)(OC)	N(CC[6a]CH)(SC[6a]O)(H)	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:2:	4:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:C-2:	P[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CC[6a]HN)(CHH)(CN)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	C(CC[6a]HN)(CHH)(CN)	N(P[5]N[5]2O)(CC[6a]CH)(H)	111.0210	0.994	2	111.0210	0.988	2	111.0210	0.988	2	111.0210	0.988	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:3:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:C-3:	N[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	111.5350	0.000	1	111.5350	0.000	1	111.3887	10.125	3	111.3887	10.125	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:3:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:C-3:	N[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	C(CC[6a]HN)(CCH)(COO)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	111.3155	4.496	2	111.3155	20.218	2	111.3887	10.125	3	111.3887	10.125	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:3:	4:1:1:	C-3:N-3:N-3:H-1:	C-4:N-3:N-3:	C-4:O-1:O-1:	C(CNN)(NOO)2(H)	C(CHNN)(NHH)2	N(CCHN)(O)2	C(CNN)(NOO)2(H)	C(CHNN)(NHH)2	N(CCHN)(O)2	111.5315	0.906	2	111.5315	0.820	2	111.5315	0.820	2	111.5315	0.820	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CC[6a]HN)(CCO)(CHH)	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	C(CC[6a]HN)(CCO)(CHH)	N(CC[6a]CH)(CC[6a]C)(CCO)	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:3:	4:4:1:	C[5a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-4:H-1:	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CC[5a]HN)(CHH)(COO)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C(CC[5a]HN)(CHH)(COO)	N(CC[5a]CH)(SC[6a]OO)(H)	113.8600	0.000	1	113.8600	0.000	1	113.8600	0.000	1	112.7350	2.531	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:3:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCO)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCO)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	111.6100	0.000	1	111.6100	0.000	1	111.6100	0.000	1	112.7350	2.531	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:1:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	107.1830	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:1:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:O-1:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(CC[6a]HN)(CC[3]HH)(O)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	C(CC[6a]HN)(CC[3]HH)(O)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	109.5620	0.000	1	109.5620	0.000	1	109.5620	0.000	1	109.5620	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:2:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:N-2:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	C(CC[6a]HN)(CCCH)(NN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	110.2950	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:3:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:P-4:C-3:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C(CC[6a]HN)(PO3)(CHH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	C(CC[6a]HN)(PO3)(CHH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	111.8160	0.000	1	111.8160	0.000	1	111.8160	0.000	1	113.1350	3.480	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:3:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:Si-4:C-3:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C(CC[6a]HN)(SiC3)(CCH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	C(CC[6a]HN)(SiC3)(CCH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	114.4540	0.000	1	114.4540	0.000	1	114.4540	0.000	1	113.1350	3.480	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:3:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:Si-4:C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(CC[6a]HN)(SiC3)(CCH)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	C(CC[6a]HN)(SiC3)(CCH)	N(CC[6a]CH)(COO)(H)	111.1170	0.000	1	111.1170	0.000	1	111.1170	0.000	1	111.1170	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:1:	4:4:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	106.3705	0.155	2	106.3705	0.024	2	106.3705	0.024	2	106.3705	0.024	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:2:	4:2:1:	3:4:1:	C[6a]-3:N-3:C-3:C-2:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(CN)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:2:	4:2:1:	4:3:3:	C[6a]-3:C-3:N-3:C-2:	C-4:O-2:O-1:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(COO)(NCN)(CN)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(COO)(NCN)(CN)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(COO)(NCH)	107.5950	0.000	1	107.5950	0.000	1	107.5950	0.000	1	107.5950	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:2:	4:2:1:	4:4:3:	C[6a]-3:C-3:N-3:C-2:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(CH3)(COO)	C(C[6a]C[6a]2)(COO)(NCC)(CN)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(CH3)(COO)	109.8850	0.096	2	109.8850	0.009	2	109.8850	0.009	2	109.8850	0.009	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:3:	4:2:1:	4:1:1:	C-3:N-3:N-3:N-3:	C-4:N-2:H-1:	C-4:O-1:O-1:	C(CHN)(NOO)3	C(CN3)(NC)(H)	N(CCNN)(O)2	C(CHN)(NOO)3	C(CN3)(NC)(H)	N(CCNN)(O)2	111.4210	1.094	3	111.4210	1.197	3	111.4210	1.197	3	111.4210	1.197	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:3:	4:3:1:	3:4:3:	C[6a]-3:C[6a]-3:N-3:C-3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C(CC[6a]2N)(CHH)(H)	N(C[6a]C[6a]2)(CC[6a]2C)(CNO)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	C(CC[6a]2N)(CHH)(H)	N(C[6a]C[6a]2)(CC[6a]2C)(CNO)	106.7650	2.406	2	106.7650	5.787	2	106.7650	5.787	2	106.7650	5.787	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:3:	4:3:3:	4:1:1:	C-3:N-3:N-3:N-3:	C-4:N-3:N-3:	C-4:O-1:O-1:	C(CNN)(NOO)3	C(CN3)(NHH)2	N(CCNN)(O)2	C(CNN)(NOO)3	C(CN3)(NHH)2	N(CCNN)(O)2	112.7360	2.792	3	112.7360	7.793	3	112.7360	7.793	3	110.9574	13.461	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:3:3:	4:3:3:	4:1:1:	C[5]-3:C-3:N-3:N-3:	C-4:N-3:N-3:	C-4:O-1:O-1:	C(C[5]N[5]2)(CNN)(NOO)2	C(CC[5]NN)(NHH)2	N(CC[5]CN)(O)2	C(C[5]N[5]2)(CNN)(NOO)2	C(CC[5]NN)(NHH)2	N(CC[5]CN)(O)2	108.2895	3.812	2	108.2895	14.531	2	108.2895	14.531	2	110.9574	13.461	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:4:1:	3:4:1:	3:4:1:	C-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]O)(NC[6a]H)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(H)	113.3760	0.245	3	113.3760	0.060	3	113.3760	0.060	3	113.3760	0.060	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:4:3:	3:4:1:	4:3:1:	C[6a]-3:C-3:C-4:N-3:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(O)	N(CC[6a]CC)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(O)	N(CC[6a]CC)(CCO)(H)	108.8210	0.000	1	108.8210	0.000	1	108.8210	0.000	1	108.8590	0.001	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:4:3:	3:4:1:	4:3:1:	C[6a]-3:C-3:C-4:N-3:	C[6a]-3:C-4:S-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	N(CC[6a]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]S)(CH3)(NCH)	C(C[6a]C[6a]2)(CC[6a]CN)(S)	N(CC[6a]CC)(CC[6a]O)(H)	108.8780	0.018	2	108.8780	0.000	2	108.8780	0.000	2	108.8590	0.001	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:4:3:	4:2:1:	3:4:1:	C[6a]-3:N-3:C-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	106.1090	0.000	1	106.1090	0.000	1	105.9425	0.055	2	105.9425	0.055	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:3:4:3:	4:2:1:	3:4:1:	C[6a]-3:N-3:C-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	105.7760	0.000	1	105.7760	0.000	1	105.9425	0.055	2	105.9425	0.055	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]O)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	108.8930	0.000	1	108.8930	0.000	1	108.8930	0.000	1	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[4]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[4]O)(CH3)(NCH)(H)	C(N[4]C[4]2)(CCHN)(O)	N(CC[4]O)(CCCH)(H)	C(CN[4]O)(CH3)(NCH)(H)	C(N[4]C[4]2)(CCHN)(O)	N(CC[4]O)(CCCH)(H)	107.1920	0.000	1	107.1920	0.000	1	107.1920	0.000	1	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	108.3480	0.000	1	108.3480	0.000	1	110.0068	1.224	21	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	108.6885	0.581	2	108.6885	0.337	2	110.0068	1.224	21	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	110.1001	0.956	16	110.1001	0.913	16	110.0068	1.224	21	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	111.4075	0.390	2	111.4075	0.152	2	110.0068	1.224	21	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[6]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[6]O)(CCHN)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CN[6]O)(CCHN)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	110.6840	0.000	1	110.6840	0.000	1	110.6840	0.000	1	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	116.0060	0.000	1	116.0060	0.000	1	116.0060	0.000	1	110.1167	2.908	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	3:4:3:	N-3:C-4:C-3:H-1:	N-3:C-4:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CNO)(H)	C(NC[6]H)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CNO)(H)	C(NC[6]H)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	110.5480	0.000	1	110.5480	0.000	1	110.5480	0.000	1	110.5480	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:2:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:O-2:H-1:	C(CN[5]O)(CCCH)(NHO)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N(CCCH)(OC)(H)	111.7165	0.671	2	111.7165	0.450	2	111.7165	0.450	2	111.7165	0.450	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[5]H)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(H)	N(CCCH)(COO)(H)	C(CC[5]H)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(H)	N(CCCH)(COO)(H)	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	C[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[5]O)(CH3)(NCH)(H)	C(C[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	110.6560	3.989	2	110.6560	15.916	2	110.6560	15.916	2	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]H)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)	N(CCCH)(CCO)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(H)	N(CCCH)(CCO)(H)	108.5420	0.000	1	108.5420	0.000	1	108.5420	0.000	1	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]O)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[6a]O)(CH3)(NCH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.7683	1.545	3	109.7683	2.387	3	109.7683	2.387	3	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CNS)(H)	104.8430	0.000	1	104.8430	0.000	1	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	107.8320	2.127	2	107.8320	4.524	2	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	106.7101	1.531	7	106.7101	2.344	7	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	110.7223	0.192	3	110.7223	0.037	3	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CCHH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	108.6550	0.000	1	108.6550	0.000	1	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CCHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.0225	0.158	6	109.0225	0.025	6	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	108.0273	2.271	6	108.0273	5.159	6	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	110.0718	1.447	5	110.0718	2.095	5	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CHHN)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.5107	1.677	24	109.5107	2.811	24	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CHHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CN[5]O)(CHHO)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	111.4530	0.000	1	111.4530	0.000	1	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CHHS)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHS)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.7018	2.594	4	109.7018	6.728	4	108.9912	3.885	60	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:S-1:	C-4:C-3:H-1:	C(CN[5]S)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(S)	N(CCCH)(COO)(H)	C(CN[5]S)(CCCH)(NCH)(H)	C(N[5]C[5]2)(CCHN)(S)	N(CCCH)(COO)(H)	111.4620	0.000	1	111.4620	0.000	1	111.4620	0.000	1	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5a]-3:C-4:S-1:	C-4:C-3:H-1:	C(CN[5a]S)(CH3)(NCH)(H)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	N(CCCH)(COO)(H)	C(CN[5a]S)(CH3)(NCH)(H)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	N(CCCH)(COO)(H)	110.6310	0.000	1	110.6310	0.000	1	110.6310	0.000	1	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[6]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[6]O)(CCHH)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CN[6]O)(CCHH)(NCH)(H)	C(N[6]C[6]2)(CCHN)(O)	N(CCCH)(CCO)(H)	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1320	3.841	70	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	S-4:C-4:H-1:	C(CN[5]O)(CH3)(NHS)(H)	C(N[5]C[5]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CN[5]O)(CH3)(NHS)(H)	C(N[5]C[5]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	3:4:1:	4:4:3:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-4:C-3:	C(CN[5]O)(CCCH)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CH3)(CCO)	108.3035	1.630	2	108.3035	2.657	2	108.3035	2.657	2	108.3035	2.657	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:1:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)(CHH)(H)	C(CCHN)(H)2	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)(CHH)(H)	C(CCHN)(H)2	N(C[5]C[5]S[5])(CCCH)(H)	109.8210	0.000	1	109.8210	0.000	1	109.8210	0.000	1	109.8210	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:1:1:	4:4:4:	N-3:C-4:C-3:H-1:	C-4:H-1:H-1:	P[4]-4:C-4:C-4:	C(NP[4]C)(CH3)(CHH)(H)	C(CCHN)(H)2	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)(CHH)(H)	C(CCHN)(H)2	N(P[4]C[4,6a]2O)(CCCH)2	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	N(C[5]C[5]2)(CCCH)(H)	109.4450	0.379	2	109.4450	0.144	2	109.2803	0.153	3	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)(COO)(H)	C(CCHN)(OH)(O)	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CH3)(COO)(H)	C(CCHN)(OH)(O)	N(C[5]C[5]2)(CCCH)(H)	108.9510	0.000	1	108.9510	0.000	1	109.2803	0.153	3	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	112.0740	0.000	1	112.0740	0.000	1	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]N[6a])(CCCH)(H)	108.8670	1.001	2	108.8670	1.003	2	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	107.6845	0.421	2	107.6845	0.177	2	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]2)(CCCH)(H)	106.9880	0.000	1	106.9880	0.000	1	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]N[6a]2)(CCCH)(H)	108.3890	0.055	2	108.3890	0.003	2	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	107.6400	2.861	2	107.6400	8.185	2	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]N[6a]2)(CCCH)(H)	111.4510	0.000	1	111.4510	0.000	1	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]N[6a]2)(CCCH)(H)	111.8640	0.000	1	111.8640	0.000	1	108.9615	4.091	12	109.0253	3.254	15	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:2:1:	3:4:3:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(CCO)	109.2825	0.555	2	109.2825	0.308	2	109.2825	0.308	2	109.2825	0.308	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	109.0610	0.177	3	109.0610	0.031	3	111.1414	4.775	7	109.4369	8.155	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	111.4930	0.000	1	111.4930	0.000	1	111.1414	4.775	7	109.4369	8.155	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	113.1047	1.400	3	113.1047	1.959	3	111.1414	4.775	7	109.4369	8.155	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C[4a]-3:C-4:H-1:	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NCC)(O)	N(C[4a]C[4a]2)(CCCH)(H)	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NCC)(O)	N(C[4a]C[4a]2)(CCCH)(H)	105.8410	0.000	1	105.8410	0.000	1	107.9640	9.014	2	109.4369	8.155	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C[4a]-3:C-4:H-1:	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NHH)(O)	N(C[4a]C[4a]2)(CCCH)(H)	C(NC[4a]H)(CCHH)(CNO)(H)	C(CCHN)(NHH)(O)	N(C[4a]C[4a]2)(CCCH)(H)	110.0870	0.000	1	110.0870	0.000	1	107.9640	9.014	2	109.4369	8.155	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CNO)(H)	C(CCHN)(NHH)(O)	N(C[6a]C[6a]2)(CCCH)(H)	106.4417	0.473	3	106.4417	0.224	3	106.4417	0.224	3	109.4369	8.155	12	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:1:	4:3:2:	3:4:3:	N-3:C-4:C-3:H-1:	C-4:C-3:N-2:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCHN)(COO)(NN)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CCN)(H)	C(CCHN)(COO)(NN)	N(C[6a]C[6a]2)(CCCH)(CCO)	112.2400	0.000	1	112.2400	0.000	1	112.2400	0.000	1	112.2400	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:3:	4:1:1:	4:3:3:	C[6a]-3:C-4:C-3:N-3:	C-4:H-1:O-1:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(CC[6a]CN)(H)(O)	N(CC[6a]CC)(COO)(NCH)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	C(CC[6a]CN)(H)(O)	N(CC[6a]CC)(COO)(NCH)	108.4370	0.000	1	108.4370	0.000	1	108.4370	0.000	1	108.4370	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:3:	4:2:1:	3:4:4:	N-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	109.9770	0.000	1	109.9770	0.000	1	109.9770	0.000	1	109.9770	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:3:	4:2:1:	4:3:1:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(COO)(NCH)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(COO)(H)	103.9070	0.974	2	103.9070	0.949	2	103.9070	0.949	2	103.9070	0.949	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:3:	4:2:1:	4:4:1:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CCHH)(COO)(NHP)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(PC[6a]2O)(H)	110.7000	0.000	1	110.7000	0.000	1	110.7000	0.000	1	110.7000	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:3:3:	4:4:1:	3:4:4:	N-3:C-4:C-3:C-3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	109.2240	0.000	1	109.2240	0.000	1	109.2240	0.000	1	109.2240	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	3:4:1:	3:4:3:	N-3:C-4:C-4:C-3:	N-3:C-4:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)2(CNO)	C(NC[6]H)(CCCN)(O)	N(C[6a]C[6a]2)(CC3)(CCO)	C(NC[6a]C)(CH3)2(CNO)	C(NC[6]H)(CCCN)(O)	N(C[6a]C[6a]2)(CC3)(CCO)	106.7900	0.000	1	106.7900	0.000	1	106.7900	0.000	1	106.7900	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	3:4:1:	4:3:1:	C-3:C-4:C-4:N-3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)2(NCH)	C(N[5]C[5]2)(CCCN)(O)	N(CC3)(CCO)(H)	C(CN[5]O)(CH3)2(NCH)	C(N[5]C[5]2)(CCCN)(O)	N(CC3)(CCO)(H)	113.1600	1.413	2	113.1600	1.996	2	113.0987	1.009	3	113.0987	1.009	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	3:4:1:	4:3:1:	C-3:C-4:C-4:N-3:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CH3)2(NCH)	C(N[5]C[5]2)(CCCN)(O)	N(CC3)(COO)(H)	C(CN[5]O)(CH3)2(NCH)	C(N[5]C[5]2)(CCCN)(O)	N(CC3)(COO)(H)	112.9760	0.000	1	112.9760	0.000	1	113.0987	1.009	3	113.0987	1.009	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	3:4:2:	4:2:1:	C-3:C-4:C-4:N-3:	C[6a]-3:C-4:N-2:	C-4:O-2:H-1:	C(CC[6a]N)(CH3)2(NHO)	C(C[6a]C[6a]2)(CCCN)(NO)	N(CC3)(OC)(H)	C(CC[6a]N)(CH3)2(NHO)	C(C[6a]C[6a]2)(CCCN)(NO)	N(CC3)(OC)(H)	111.0050	0.000	1	111.0050	0.000	1	111.0050	0.000	1	111.0050	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	3:4:3:	3:4:4:	N-3:C-4:C-4:C-3:	C-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CH3)2(CCC)	C(CC[6a]H)(CCCN)(CCH)	N(C[6a]C[6a]2)(SCOO)(CC3)	C(NC[6a]S)(CH3)2(CCC)	C(CC[6a]H)(CCCN)(CCH)	N(C[6a]C[6a]2)(SCOO)(CC3)	109.4710	0.000	1	109.4710	0.000	1	109.4710	0.000	1	109.4710	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	4:3:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(NCH)(O)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(CCCN)(NCH)(O)	N(C[6a]C[6a]2)(CC3)(H)	111.8243	2.578	3	111.8243	6.644	3	111.8000	4.432	4	111.8000	4.432	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	3:4:4:3:	4:3:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(CNO)	C(CCCN)(NHO)(O)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CNO)	C(CCCN)(NHO)(O)	N(C[6a]C[6a]2)(CC3)(H)	111.7270	0.000	1	111.7270	0.000	1	111.8000	4.432	4	111.8000	4.432	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	2:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	S-2:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]HS)(COS)(NCH)(H)	C(SC[6a])(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HS)(COS)(NCH)(H)	C(SC[6a])(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	111.5973	3.806	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	2:4:1:	3:4:1:	C-4:N-3:C-3:H-1:	O-2:C-4:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(OC[6])(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(OC[6])(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(H)	112.7125	0.387	2	112.7125	0.150	2	112.7125	0.150	2	111.5973	3.806	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	2:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	O-2:C-4:H-1:	C-4:C-3:H-1:	C(CH3)(CHO)(NCH)(H)	C(OC[6a])(CCHN)(H)	N(CCCH)(COO)(H)	C(CH3)(CHO)(NCH)(H)	C(OC[6a])(CCHN)(H)	N(CCCH)(COO)(H)	109.4800	0.000	1	109.4800	0.000	1	109.4800	0.000	1	111.8431	1.268	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	2:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	N(CCCH)(COO)(H)	112.3588	0.596	6	112.3588	0.355	6	112.1057	0.650	9	111.8431	1.268	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	2:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[6a])(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(OC[6a])(CCHN)(O)	N(CCCH)(COO)(H)	112.1000	0.877	2	112.1000	0.769	2	112.1057	0.650	9	111.8431	1.268	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	2:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(ON[5])(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(ON[5])(CCHN)(O)	N(CCCH)(COO)(H)	110.5980	0.000	1	110.5980	0.000	1	112.1057	0.650	9	111.8431	1.268	10	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	112.5613	0.582	8	112.5613	0.339	8	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(NC[5]C)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(NC[5]C)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	107.3985	0.105	2	107.3985	0.011	2	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	107.4280	0.853	2	107.4280	0.727	2	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	106.0650	0.000	1	106.0650	0.000	1	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[3x6]H)(CCHN)(O)	N(CC[6,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[3x6]H)(CCHN)(O)	N(CC[6,6]O)(CCCH)(H)	108.4930	0.000	1	108.4930	0.000	1	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	114.3803	0.569	4	114.3803	0.323	4	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6]O)(CCCH)(H)	109.7070	1.485	2	109.7070	2.205	2	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	108.8430	0.000	1	108.8430	0.000	1	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	112.0238	1.643	9	112.0238	2.701	9	111.2898	6.555	30	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	107.8495	1.343	4	107.8495	1.805	4	107.3394	1.533	7	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5a]O)(CCCH)(H)	106.6593	0.824	3	106.6593	0.679	3	107.3394	1.533	7	110.5424	7.997	37	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]O)(CCCH)(COO)	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]C)(CCHN)(O)	N(CC[6a]O)(CCCH)(COO)	109.4800	0.000	1	109.4800	0.000	1	109.4800	0.000	1	109.4800	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	3:4:4:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-3:C-4:C-4:	C(CH3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[6a]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CC[6a]O)(CCCH)(CH3)	111.4410	0.416	2	111.4410	0.173	2	111.4410	0.173	2	111.4410	0.173	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CBrHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCO)(H)	C(CBrHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCO)(H)	113.3790	0.000	1	113.3790	0.000	1	112.9920	0.317	4	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCHO)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(COO)(H)	C(CCHO)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(COO)(H)	113.4650	0.000	1	113.4650	0.000	1	112.9920	0.317	4	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCO)(H)	112.5620	0.457	2	112.5620	0.209	2	112.9920	0.317	4	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	110.5960	0.000	1	110.5960	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	111.3547	0.195	3	111.3547	0.038	3	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	106.4595	0.375	2	106.4595	0.141	2	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	110.6890	0.000	1	110.6890	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(NC[5,6]C)(CCHN)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NC[5,6]C)(CCHN)(O)	N(CCCH)(COO)(H)	110.5790	0.000	1	110.5790	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(CCO)(H)	112.3112	1.811	10	112.3112	3.281	10	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	114.1100	0.099	2	114.1100	0.010	2	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(CNS)(H)	109.3400	0.000	1	109.3400	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	115.5710	0.000	1	115.5710	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	113.1633	0.213	3	113.1633	0.045	3	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	111.2383	0.287	3	111.2383	0.082	3	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[3x6]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[3x6]H)(CCHN)(O)	N(CCCH)(COO)(H)	110.9110	0.000	1	110.9110	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[4]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[4]H)(CCHN)(O)	N(CCCH)(COO)(H)	110.4525	0.549	2	110.4525	0.302	2	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[5,6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[5,6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	112.3810	0.000	1	112.3810	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(CCO)(H)	112.7497	0.933	3	112.7497	0.871	3	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[5]H)(CCHN)(O)	N(CCCH)(COO)(H)	112.3349	1.377	8	112.3349	1.896	8	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	111.0715	1.404	2	111.0715	1.970	2	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[5a]H)(CCHN)(O)	N(CCCH)(COO)(H)	109.6830	0.000	1	109.6830	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(CCO)(H)	114.8703	0.900	3	114.8703	0.809	3	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CCCH)(COO)(H)	111.8765	1.908	6	111.8765	3.641	6	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCO)(H)	111.5120	0.000	1	111.5120	0.000	1	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(COO)(H)	110.6817	1.242	11	110.6817	1.544	11	111.7332	3.661	67	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	111.9275	0.456	2	111.9275	0.208	2	109.1850	3.741	12	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,5]C[5])(CCHN)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,5]C[5])(CCHN)(O)	N(CCCH)(CCO)(H)	107.4710	2.681	2	107.4710	7.190	2	109.1850	3.741	12	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5,6]C[5])(CCHN)(O)	N(CCCH)(CCO)(H)	106.7260	0.000	1	106.7260	0.000	1	109.1850	3.741	12	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CCO)(H)	109.2777	1.435	4	109.2777	2.060	4	109.1850	3.741	12	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.1953	0.537	3	109.1953	0.288	3	109.1850	3.741	12	111.4255	4.392	83	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:3:4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	S-4:C-3:C-4:	C(CH3)(CCH)(NCS)(H)	C(CC[5]H)(CCHN)(H)	N(SC[6a]OO)(CC[5]H)(CCCH)	C(CH3)(CCH)(NCS)(H)	C(CC[5]H)(CCHN)(H)	N(SC[6a]OO)(CC[5]H)(CCCH)	114.5880	0.000	1	114.5880	0.000	1	114.5880	0.000	1	114.5880	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:H-1:	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	112.4070	0.000	1	112.4070	0.000	1	112.4070	0.000	1	112.7453	1.196	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	C(NC[6]H)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	C(NC[6]H)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	112.9145	1.490	2	112.9145	2.220	2	112.9145	2.220	2	112.7453	1.196	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-4:C-3:	C(CCCH)(CCH)(NCC)(H)	C(CC[3]C)(CCHN)(H)	N(CCCH)(CH3)(CCO)	C(CCCH)(CCH)(NCC)(H)	C(CC[3]C)(CCHN)(H)	N(CCCH)(CH3)(CCO)	110.1230	0.000	1	110.1230	0.000	1	110.1230	0.000	1	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CC3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CHO)	C(CC3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CHO)	108.7840	0.000	1	108.7840	0.000	1	110.6474	4.905	10	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CHO)	C(CCCH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CHO)	108.6713	2.023	3	108.6713	4.093	3	110.6474	4.905	10	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CCHH)(CCO)	112.3820	0.000	1	112.3820	0.000	1	110.6474	4.905	10	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CHO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CHO)	112.1665	2.710	2	112.1665	7.346	2	110.6474	4.905	10	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:C-3:	C(CH3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CCO)	C(CH3)(CNO)(NCC)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(CCO)	111.6537	1.177	3	111.6537	1.384	3	110.6474	4.905	10	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CH3)(CCO)	109.5940	0.706	2	109.5940	0.498	2	109.5940	0.498	2	110.4450	3.884	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:1:	4:4:4:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:C-4:	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(CH3)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(CH3)	111.9010	0.000	1	111.9010	0.000	1	111.9010	0.000	1	111.9010	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:3:	4:1:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C-4:O-1:O-1:	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	C(C[6a]C[6a]2)(CCHN)(CHH)	N(CCCH)(O)2	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	3:4:3:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:C-3:	C-4:C-3:H-1:	C(CCHH)(CCC)(NCH)(H)	C(CC[6a]C)(CCHN)(CCH)	N(CCCH)(CCO)(H)	C(CCHH)(CCC)(NCH)(H)	C(CC[6a]C)(CCHN)(CCH)	N(CCCH)(CCO)(H)	113.3917	0.526	3	113.3917	0.277	3	113.3917	0.277	3	113.3917	0.277	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CHH)(NCH)(H)	C(CCHN)(H)2	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CHH)(NCH)(H)	C(CCHN)(H)2	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	112.6310	0.000	1	112.6310	0.000	1	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6]H)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6]H)(CCCH)(H)	109.3935	0.327	2	109.3935	0.107	2	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	110.0786	2.032	7	110.0786	4.131	7	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6]H)(CCCH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6]H)(CCCH)(H)	108.0670	0.074	2	108.0670	0.005	2	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]H)(CCCH)(H)	109.0250	0.000	1	109.0250	0.000	1	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]H)(CCCH)(H)	107.9110	0.000	1	107.9110	0.000	1	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[5]O)(CCCH)(H)	107.7920	0.003	2	107.7920	0.000	2	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	111.2876	1.322	5	111.2876	1.749	5	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[5]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[5]O)(CCCH)(H)	112.1060	0.042	2	112.1060	0.002	2	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]O)(CCCH)(H)	110.6261	1.895	7	110.6261	3.591	7	110.1885	3.535	30	110.1966	3.419	31	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-1:O-1:	C-4:C-3:H-1:	C(CCCH)(CCO)(NCH)(H)	C(CCHN)(C)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CCO)(NCH)(H)	C(CCHN)(C)(O)	N(CCCH)(CCO)(H)	111.3150	0.000	1	111.3150	0.000	1	111.3150	0.000	1	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:C-3:H-1:	C(CH3)(CHH)(NCH)(H)	C(CCHN)(H)2	N(CCCH)(CCO)(H)	C(CH3)(CHH)(NCH)(H)	C(CCHN)(H)2	N(CCCH)(CCO)(H)	107.8970	0.000	1	107.8970	0.000	1	107.8970	0.000	1	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:H-1:O-1:	C-4:C-3:H-1:	C(CCHH)(CHO)(NCH)(H)	C(CCHN)(H)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CHO)(NCH)(H)	C(CCHN)(H)(O)	N(CCCH)(CCO)(H)	109.3820	0.000	1	109.3820	0.000	1	109.3820	0.000	1	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	110.5187	1.509	34	110.5187	2.276	34	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNN)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNN)(H)	110.6430	0.000	1	110.6430	0.000	1	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	110.8514	1.555	27	110.8514	2.419	27	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNN)(H)	108.6800	1.153	3	108.6800	1.330	3	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNO)(H)	112.6170	0.000	1	112.6170	0.000	1	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	111.5918	0.286	5	111.5918	0.082	5	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(COO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(COO)(H)	112.8372	0.730	4	112.8372	0.533	4	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNS)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CNS)(H)	108.4460	0.000	1	108.4460	0.000	1	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	112.4070	1.011	7	112.4070	1.022	7	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	111.1813	1.525	18	111.1813	2.325	18	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	113.0758	1.535	39	113.0758	2.356	39	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(COO)(H)	111.4110	0.000	1	111.4110	0.000	1	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	110.4189	1.813	14	110.4189	3.286	14	111.4388	3.423	155	111.4026	3.464	158	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]HH)(CCCH)(H)	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:1:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	P-4:C-4:C-4:	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)2	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)2	N(PCrOO)(CCCH)2	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	113.4090	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:3:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-3:C-4:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CC[6a]S)(CCCH)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CC[6a]S)(CCCH)	108.4360	0.000	1	108.4360	0.000	1	108.4360	0.000	1	108.4360	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CC[5]O)(CCCH)(H)	113.1930	0.000	1	113.1930	0.000	1	113.1930	0.000	1	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	107.2620	0.000	1	107.2620	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[3]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[3]O)(CCCH)(H)	111.4830	0.000	1	111.4830	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	111.1259	1.340	10	111.1259	1.795	10	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	109.9530	0.000	1	109.9530	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6]O)(CCCH)(H)	109.8585	2.022	2	109.8585	4.087	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	108.7074	0.753	5	108.7074	0.567	5	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	108.6003	1.139	6	108.6003	1.298	6	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	N(CC[6a]C[6])(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	N(CC[6a]C[6])(CCCH)(H)	110.7220	0.253	2	110.7220	0.064	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[3]O)(CCCH)(H)	111.4748	1.202	5	111.4748	1.444	5	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	109.6380	1.109	6	109.6380	1.229	6	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	110.3582	0.328	5	110.3582	0.108	5	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6]O)(CCCH)(H)	110.1453	0.879	3	110.1453	0.773	3	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]C[5])(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]C[5])(CCCH)(H)	109.4950	0.000	1	109.4950	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	110.5000	1.892	8	110.5000	3.578	8	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	110.5071	1.194	8	110.5071	1.425	8	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	111.5965	3.102	2	111.5965	9.623	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CN[6]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CN[6]O)(CCCH)(H)	109.1140	0.000	1	109.1140	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCOO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CCOO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	109.8430	0.000	1	109.8430	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	110.4718	0.606	4	110.4718	0.367	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	110.7846	0.955	7	110.7846	0.912	7	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6]H)(CCCH)(H)	111.1940	0.000	1	111.1940	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	110.6550	1.126	2	110.6550	1.267	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[5a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	113.4810	0.000	1	113.4810	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	108.9043	0.333	6	108.9043	0.111	6	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]CH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5,5,6]O)(CCCH)(H)	109.0350	0.000	1	109.0350	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[3]O)(CCCH)(H)	110.7047	1.739	3	110.7047	3.024	3	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]C)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]C)(CCCH)(H)	108.0560	0.000	1	108.0560	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	111.2966	1.964	5	111.2966	3.859	5	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	111.4725	3.477	4	111.4725	12.092	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6,6]O)(CCCH)(H)	109.2350	0.000	1	109.2350	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]C[5])(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]C[5])(CCCH)(H)	111.0630	2.267	3	111.0630	5.139	3	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	111.4986	2.359	10	111.4986	5.566	10	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[5]O)(CCCH)(H)	110.3065	0.032	2	110.3065	0.001	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6]H)(CCCH)(H)	107.8005	0.173	2	107.8005	0.030	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6]O)(CCCH)(H)	110.8837	1.352	4	110.8837	1.827	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	111.4152	0.962	5	111.4152	0.925	5	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	109.2640	0.231	2	109.2640	0.053	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[4,6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[4,6]O)(CCCH)(H)	110.9968	3.100	4	110.9968	9.612	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[4]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[4]O)(CCCH)(H)	109.5660	0.000	1	109.5660	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(H)	112.2783	1.611	3	112.2783	2.596	3	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5a]O)(CCCH)(H)	110.6612	0.526	4	110.6612	0.277	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6]O)(CCCH)(H)	110.0540	0.701	4	110.0540	0.491	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]C[5])(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]C[5])(CCCH)(H)	108.5325	0.013	2	108.5325	0.000	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(H)	111.2159	1.679	12	111.2159	2.818	12	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[5a]O)(CCCH)(H)	111.1570	0.595	2	111.1570	0.354	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	110.0645	1.436	4	110.0645	2.061	4	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OZn)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OZn)(O)	N(CC[6a]O)(CCCH)(H)	112.2675	1.942	2	112.2675	3.773	2	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	109.6570	0.000	1	109.6570	0.000	1	110.5040	2.829	171	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:O-1:	C(CC[6a]HH)(COO)(NCO)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)(O)	C(CC[6a]HH)(COO)(NCO)(H)	C(CCHN)(OC)(O)	N(CC[6a]2)(CCCH)(O)	107.9805	1.812	2	107.9805	3.284	2	107.9805	3.284	2	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]2)(CCCH)(H)	109.2210	0.000	1	109.2210	0.000	1	110.0447	0.375	4	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OC)(O)	N(C[6a]C[6a]N[6a])(CCCH)(H)	110.3785	0.445	2	110.3785	0.198	2	110.0447	0.375	4	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	C(CCHN)(OH)(O)	N(C[6a]C[6a]2)(CCCH)(H)	110.2010	0.000	1	110.2010	0.000	1	110.0447	0.375	4	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C[5]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	C(CC[5]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]CH)(H)	111.2030	0.000	1	111.2030	0.000	1	111.2030	0.000	1	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C[6]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6]CH)(H)	116.9040	0.000	1	116.9040	0.000	1	113.3125	25.798	2	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C[6]-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	C(CC[6]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6]CH)(H)	109.7210	0.000	1	109.7210	0.000	1	113.3125	25.798	2	110.5157	3.046	181	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:C-4:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(CH3)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[5]O)(CCCH)(CH3)	110.3300	0.000	1	110.3300	0.000	1	110.3300	0.000	1	110.3300	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:F-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]CH)(COO)(NOO)(F)	C(CCFN)(OC)(O)	N(CCCF)(O)2	C(CC[6a]CH)(COO)(NOO)(F)	C(CCFN)(OC)(O)	N(CCCF)(O)2	104.7560	0.000	1	104.7560	0.000	1	104.7560	0.000	1	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[5]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	N(CCCH)(H)2	C(CC[5]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	N(CCCH)(H)2	108.1830	0.000	1	108.1830	0.000	1	109.9877	3.781	3	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[5a]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	N(CCCH)(H)2	C(CC[5a]HH)(COO)(NHH)(H)	C(CCHN)(OH)(O)	N(CCCH)(H)2	109.7330	0.000	1	109.7330	0.000	1	109.9877	3.781	3	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[6a]CH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	C(CC[6a]CH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	112.0470	0.000	1	112.0470	0.000	1	109.9877	3.781	3	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[5]HO)(COO)(NOO)(H)	C(CCHN)(OC)(O)	N(CCCH)(O)2	C(CC[5]HO)(COO)(NOO)(H)	C(CCHN)(OC)(O)	N(CCCH)(O)2	108.1080	0.000	1	108.1080	0.000	1	107.9515	0.049	2	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]HN)(COO)(NOO)(H)	C(CCHN)(OC)(O)	N(CCCH)(O)2	C(CC[6a]HN)(COO)(NOO)(H)	C(CCHN)(OC)(O)	N(CCCH)(O)2	107.7950	0.000	1	107.7950	0.000	1	107.9515	0.049	2	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(C[5]C[5]2H)(COO)(NOO)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(COO)(NOO)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(O)2	105.1895	0.701	2	105.1895	0.491	2	105.1895	0.491	2	107.6251	6.451	8	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)(H)	108.2735	3.301	2	108.2735	10.900	2	110.6735	11.983	4	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)(H)	112.0710	0.000	1	112.0710	0.000	1	110.6735	11.983	4	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CCO)(H)	114.0760	0.000	1	114.0760	0.000	1	110.6735	11.983	4	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CAsHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CAsHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	111.2680	0.000	1	111.2680	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	109.1790	2.543	2	109.1790	6.466	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	105.8230	0.000	1	105.8230	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	109.7474	2.164	47	109.7474	4.684	47	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	110.6850	0.000	1	110.6850	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	111.9830	0.000	1	111.9830	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	110.6529	2.259	15	110.6529	5.103	15	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	111.5790	0.000	1	111.5790	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	110.1353	2.080	54	110.1353	4.328	54	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCS)(H)	108.9707	0.702	4	108.9707	0.493	4	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNN)(H)	108.3670	0.000	1	108.3670	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	109.8460	0.000	1	109.8460	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	109.7863	0.876	11	109.7863	0.767	11	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	109.5302	1.440	15	109.5302	2.072	15	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHO)(H)	111.8280	0.000	1	111.8280	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNN)(H)	106.5495	0.582	4	106.5495	0.339	4	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNO)(H)	110.7527	2.202	4	110.7527	4.849	4	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	111.2590	0.540	6	111.2590	0.291	6	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OLi)(O)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OLi)(O)	N(CCCH)(CNN)(H)	111.2890	0.000	1	111.2890	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(ON)(O)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(ON)(O)	N(CCCH)(COO)(H)	110.1810	0.000	1	110.1810	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	111.6153	2.122	3	111.6153	4.501	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	110.7330	0.000	1	110.7330	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCH)(H)	106.9815	0.179	2	106.9815	0.032	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	110.0147	1.654	12	110.0147	2.736	12	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	109.0810	0.000	1	109.0810	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	110.1257	0.742	3	110.1257	0.550	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	107.8980	0.000	1	107.8980	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	109.7320	0.940	3	109.7320	0.884	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	109.9180	0.000	1	109.9180	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	107.3640	0.000	1	107.3640	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	108.9440	2.256	2	108.9440	5.088	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]CH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	108.8240	0.000	1	108.8240	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCC)(H)	108.8420	0.000	1	108.8420	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	110.6006	1.495	68	110.6006	2.234	68	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	109.7889	1.778	7	109.7889	3.162	7	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNS)(H)	106.5850	0.291	2	106.5850	0.085	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	111.9095	1.810	11	111.9095	3.277	11	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CPdN)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CPdN)(H)	107.3545	3.204	2	107.3545	10.265	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCC)(H)	113.6040	0.000	1	113.6040	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	110.2422	1.616	13	110.2422	2.611	13	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	110.7245	3.094	4	110.7245	9.575	4	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	110.1233	1.353	3	110.1233	1.829	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OSn)(O)	N(CCCH)(CCO)(H)	108.2490	0.305	2	108.2490	0.093	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HN)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	108.5895	2.194	2	108.5895	4.814	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	110.8230	0.000	1	110.8230	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	108.4900	0.000	1	108.4900	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	110.8577	1.366	23	110.8577	1.866	23	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CNO)(H)	109.8860	5.436	2	109.8860	29.553	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	110.8135	2.531	2	110.8135	6.405	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	111.5627	1.991	8	111.5627	3.966	8	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNS)(H)	108.8910	0.000	1	108.8910	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CSS)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CSS)(H)	111.1323	0.446	3	111.1323	0.199	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHI)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CHHI)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	110.4080	0.000	1	110.4080	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCC)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCC)(H)	111.6060	0.000	1	111.6060	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	111.1460	1.401	3	111.1460	1.964	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	109.7340	0.000	1	109.7340	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	C(CHHO)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	111.3930	0.000	1	111.3930	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	111.4867	2.075	13	111.4867	4.304	13	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	112.5617	0.538	3	112.5617	0.289	3	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCO)(H)	111.1453	1.760	9	111.1453	3.099	9	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CN[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CN[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	110.4670	0.000	1	110.4670	0.000	1	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CSeCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	108.9010	2.338	2	108.9010	5.465	2	110.2738	3.731	395	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:N-3:H-1:	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	107.8390	0.000	1	107.8390	0.000	1	109.5815	6.073	2	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:N-3:H-1:	C(CC[6a]ClH)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	111.3240	0.000	1	111.3240	0.000	1	109.5815	6.073	2	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:S-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COS)(NCH)(H)	C(CCHN)(SH)(O)	N(CCCH)(COO)(H)	C(CCHH)(COS)(NCH)(H)	C(CCHN)(SH)(O)	N(CCCH)(COO)(H)	113.1775	0.675	2	113.1775	0.456	2	113.1775	0.456	2	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C[3]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(COO)(NCH)(H)	C(CC[3]HN)(OC)(O)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]2H)(COO)(NCH)(H)	C(CC[3]HN)(OC)(O)	N(CC[3]CH)(COO)(H)	110.9810	0.950	4	110.9810	0.903	4	110.9810	0.903	4	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	N(CC[5]CH)(COO)(H)	112.0310	1.715	2	112.0310	2.943	2	112.0310	2.943	2	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CCO)(H)	109.1300	0.000	1	109.1300	0.000	1	109.6527	0.244	3	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CC[6a]O)(H)	109.7150	0.000	1	109.7150	0.000	1	109.6527	0.244	3	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CHO)(H)	110.1130	0.000	1	110.1130	0.000	1	109.6527	0.244	3	110.2993	3.762	412	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:C-3:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(COO)	111.4703	2.695	3	111.4703	7.266	3	111.3400	4.912	4	111.3400	4.912	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:C-3:	C(CC[5a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCH)(COO)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCH)(COO)	110.9490	0.000	1	110.9490	0.000	1	111.3400	4.912	4	111.3400	4.912	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCHH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCHH)(H)	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:P-4:H-1:	C(CH3)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(CCCH)(PO3)(H)	110.7704	1.599	9	110.7704	2.558	9	110.7704	2.558	9	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(CC3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCOO)(H)	C(CC3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCOO)(H)	108.5270	0.000	1	108.5270	0.000	1	110.8465	10.760	2	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SO3)(H)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SO3)(H)	113.1660	0.000	1	113.1660	0.000	1	110.8465	10.760	2	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	P-4:C-4:H-1:	C(CCHH)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(PRhOO)(CCCH)(H)	110.6870	0.000	1	110.6870	0.000	1	110.6870	0.000	1	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	109.4188	1.508	4	109.4188	2.274	4	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	111.1800	0.000	1	111.1800	0.000	1	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	112.8265	0.639	2	112.8265	0.408	2	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(ONi)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(ONi)(O)	N(SC[6a]OO)(CCCH)(H)	114.8960	0.000	1	114.8960	0.000	1	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CH3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	110.5890	0.624	2	110.5890	0.389	2	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CH3)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	113.2930	0.000	1	113.2930	0.000	1	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CHHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	110.9270	0.000	1	110.9270	0.000	1	111.2335	4.041	12	111.0430	3.242	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NC)(O)	N(CCCH)(CH3)(CCO)	106.2910	0.000	1	106.2910	0.000	1	106.2910	0.000	1	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CH3)(CCO)	109.7905	0.327	2	109.7905	0.107	2	109.5073	1.096	11	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CCCH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CC[6a]HH)(CCCH)(CCO)	108.7920	0.491	3	108.7920	0.241	3	109.5073	1.096	11	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CH3)(CCO)	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CH3)(CCO)	109.0685	2.505	2	109.0685	6.276	2	109.5073	1.096	11	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CC[5a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CCCH)(CCO)	C(CC[5a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CCCH)(CCO)	110.4070	0.000	1	110.4070	0.000	1	109.5073	1.096	11	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CH3)(CCO)	109.5150	0.000	1	109.5150	0.000	1	109.5073	1.096	11	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CH3)(COO)	110.2820	0.062	2	110.2820	0.004	2	109.5073	1.096	11	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:S-2:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(COS)(NCC)(H)	C(CCHN)(SC)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COS)(NCC)(H)	C(CCHN)(SC)(O)	N(CCCH)(CH3)(CCO)	110.6040	0.000	1	110.6040	0.000	1	110.6040	0.000	1	109.3442	1.847	13	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:S-4:	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCHH)(SCOO)	111.7660	0.000	1	111.7660	0.000	1	111.7660	0.000	1	111.3364	1.227	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	110.2100	0.000	1	110.2100	0.000	1	111.2648	1.429	6	111.3364	1.227	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)2	109.5360	0.000	1	109.5360	0.000	1	111.2648	1.429	6	111.3364	1.227	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)2	111.4110	0.000	1	111.4110	0.000	1	111.2648	1.429	6	111.3364	1.227	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CCHO)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHO)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	112.4845	0.084	2	112.4845	0.007	2	111.2648	1.429	6	111.3364	1.227	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	111.4630	0.000	1	111.4630	0.000	1	111.2648	1.429	6	111.3364	1.227	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:2:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OPd)2	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OPd)2	N(CCCH)(CCO)(H)	107.9840	0.000	1	107.9840	0.000	1	110.5306	2.825	7	110.5306	2.825	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:2:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(ONi)2	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(ONi)2	N(CCCH)(CCO)(H)	111.0790	1.163	4	111.0790	1.352	4	110.5306	2.825	7	110.5306	2.825	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:2:2:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(OPd)2	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(OPd)2	N(CCCH)(CCO)(H)	110.7070	2.268	2	110.7070	5.146	2	110.5306	2.825	7	110.5306	2.825	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-3:C-4:O-1:	C(CCHH)(CCH)(NCO)(H)	C(CCHN)(CHH)(H)	N(CC[6a]2)(CCCH)(O)	C(CCHH)(CCH)(NCO)(H)	C(CCHN)(CHH)(H)	N(CC[6a]2)(CCCH)(O)	108.4450	0.000	1	108.4450	0.000	1	108.4450	0.000	1	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	105.7970	0.000	1	105.7970	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[3]O)(CCCH)(H)	109.1430	0.000	1	109.1430	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[5]O)(CCCH)(H)	108.3375	0.756	2	108.3375	0.571	2	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[3]O)(CCCH)(H)	113.0160	0.000	1	113.0160	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[4]O)(CCCH)(H)	106.9220	2.746	2	106.9220	7.543	2	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	109.6450	0.000	1	109.6450	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]O)(CCCH)(H)	110.0926	1.928	5	110.0926	3.719	5	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]O)(CCCH)(H)	111.9450	3.942	4	111.9450	15.536	4	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	108.7493	2.287	6	108.7493	5.229	6	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CC[6]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CC[6]H)(CCCH)(H)	106.0990	0.000	1	106.0990	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[3]O)(CCCH)(H)	109.8250	1.334	4	109.8250	1.780	4	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[4]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[4]O)(CCCH)(H)	109.7943	1.102	3	109.7943	1.214	3	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[6]O)(CCCH)(H)	109.7830	0.000	1	109.7830	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[6a]O)(CCCH)(H)	110.4073	0.391	9	110.4073	0.153	9	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[3x6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[3x6]O)(CCCH)(H)	106.9190	0.000	1	106.9190	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	112.2104	1.911	14	112.2104	3.651	14	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5a]O)(CCCH)(H)	111.2710	0.000	1	111.2710	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]O)(CCCH)(H)	106.8165	1.715	2	106.8165	2.940	2	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	113.4910	1.475	3	113.4910	2.176	3	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CC[3]O)(CCCH)(H)	108.9922	1.403	4	108.9922	1.967	4	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CC[6]O)(CCCH)(H)	111.5680	0.000	1	111.5680	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	109.8895	0.818	4	109.8895	0.669	4	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[3]O)(CCCH)(H)	108.4820	2.249	2	108.4820	5.056	2	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[5]O)(CCCH)(H)	107.6740	0.000	1	107.6740	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	112.8815	1.608	17	112.8815	2.586	17	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6,6]O)(CCCH)(H)	109.1280	0.000	1	109.1280	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	109.3577	2.410	3	109.3577	5.809	3	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	104.0580	0.362	2	104.0580	0.131	2	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CC[6a]O)(CCCH)(H)	110.3677	4.239	3	110.3677	17.973	3	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[4]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[4]O)(CCCH)(H)	113.8640	0.000	1	113.8640	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5,6]O)(CCCH)(H)	114.2850	0.000	1	114.2850	0.000	1	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	111.8396	1.501	12	111.8396	2.254	12	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6]O)(CCCH)(H)	112.6112	2.779	4	112.6112	7.722	4	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(H)	110.2480	2.529	3	110.2480	6.395	3	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(H)	108.8035	0.626	2	108.8035	0.392	2	110.7032	6.777	123	110.6850	6.763	124	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:N-3:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(NHH)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(NHH)	110.4970	0.000	1	110.4970	0.000	1	110.4970	0.000	1	111.5070	2.040	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:3:	C[6]-4:N-3:C-3:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C(CC[6]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C(CC[6]HN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	112.5170	0.000	1	112.5170	0.000	1	112.5170	0.000	1	111.5070	2.040	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:C-4:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CC[6a]O)(CCCH)(CCHH)	112.1250	0.000	1	112.1250	0.000	1	112.2985	0.060	2	111.2960	3.045	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:C-4:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CC[5]O)(CCCH)(CH3)	112.4720	0.000	1	112.4720	0.000	1	112.2985	0.060	2	111.2960	3.045	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	3:4:4:	C-4:N-3:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:S-4:C-4:	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(CCHN)(CCH)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	C(CCHN)(CCH)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	111.2960	3.045	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	110.4200	0.513	2	110.4200	0.264	2	110.4200	0.264	2	110.4200	0.264	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCC)(H)	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCC)(H)	N(CCCH)(CCO)(H)	108.4040	0.000	1	108.4040	0.000	1	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	106.4440	0.000	1	106.4440	0.000	1	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(COO)(H)	C(CCCH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(COO)(H)	112.6920	0.279	3	112.6920	0.078	3	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	109.0040	2.523	4	109.0040	6.363	4	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(COO)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(COO)(H)	109.9745	0.708	6	109.9745	0.501	6	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	109.9208	1.709	6	109.9208	2.921	6	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(NCH)(H)	C(CCHN)(CHH)(H)	N(CCCH)(COO)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	C(CCHN)(CHH)(H)	N(CCCH)(COO)(H)	110.1530	0.000	1	110.1530	0.000	1	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CH3)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	C(CH3)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	111.2460	0.000	1	111.2460	0.000	1	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	C(CHHO)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CCCH)(CCO)(H)	117.1080	0.000	1	117.1080	0.000	1	110.2841	5.542	24	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:C-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CCO)(NCH)(H)	C(CCHN)(CHN)(O)	N(CCCH)(COO)(H)	C(CCHH)(CCO)(NCH)(H)	C(CCHN)(CHN)(O)	N(CCCH)(COO)(H)	112.9280	0.000	1	112.9280	0.000	1	112.9280	0.000	1	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:H-1:	C-4:C-3:H-1:	C(CH3)(CHN)(NCH)(H)	C(CCHN)(NCO)(H)	N(CCCH)(COO)(H)	C(CH3)(CHN)(NCH)(H)	C(CCHN)(NCO)(H)	N(CCCH)(COO)(H)	111.3940	0.000	1	111.3940	0.000	1	111.3940	0.000	1	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CNO)(H)	C(CC3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CNO)(H)	108.0655	0.129	2	108.0655	0.017	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	106.2110	0.000	1	106.2110	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	107.5555	1.466	2	107.5555	2.149	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCC)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCC)(H)	113.6125	0.876	2	113.6125	0.768	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	110.5353	2.409	37	110.5353	5.805	37	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	109.3673	2.068	10	109.3673	4.276	10	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	N(CCCH)(CCO)(H)	107.4040	1.720	2	107.4040	2.957	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	109.9175	0.240	2	109.9175	0.057	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CNO)(H)	112.5840	0.666	2	112.5840	0.444	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	109.0937	0.444	3	109.0937	0.197	3	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	109.8530	0.676	2	109.8530	0.457	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	111.5231	2.033	103	111.5231	4.134	103	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	112.0275	1.780	35	112.0275	3.169	35	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCO)(O)	N(CCCH)(COO)(H)	110.9920	0.000	1	110.9920	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	107.4380	0.000	1	107.4380	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CCCH)(CCO)(H)	107.6880	0.000	1	107.6880	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHI)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCHI)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	107.7200	0.000	1	107.7200	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	113.3152	1.028	4	113.3152	1.058	4	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	109.4140	0.000	1	109.4140	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	107.2770	0.000	1	107.2770	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[5,6]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	110.1590	0.000	1	110.1590	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	110.4210	0.000	1	110.4210	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	110.1775	2.650	2	110.1775	7.020	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	111.9920	1.278	2	111.9920	1.634	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]2H)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	109.8270	0.000	1	109.8270	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]CH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(COO)(H)	108.6330	0.000	1	108.6330	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	112.1307	5.231	3	112.1307	27.365	3	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CNO)(H)	111.2925	0.272	2	111.2925	0.074	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	111.5907	2.629	50	111.5907	6.910	50	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	110.8070	2.082	49	110.8070	4.335	49	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	107.7123	1.294	3	107.7123	1.675	3	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CCCH)(CCO)(H)	107.4525	0.097	2	107.4525	0.009	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHO)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NHO)(O)	N(CCCH)(CCO)(H)	108.1900	0.000	1	108.1900	0.000	1	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CCO)(H)	110.0430	2.878	2	110.0430	8.282	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	111.8862	1.822	38	111.8862	3.319	38	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	111.3639	2.395	18	111.3639	5.734	18	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	111.3064	1.516	7	111.3064	2.299	7	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	111.7596	3.422	5	111.7596	11.710	5	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	110.4680	0.157	2	110.4680	0.025	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCN)(O)	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NCN)(O)	N(CCCH)(COO)(H)	105.8250	0.468	2	105.8250	0.219	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	C(CCHN)(NHN)(O)	N(CCCH)(COO)(H)	110.6391	1.312	8	110.6391	1.722	8	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	111.9210	4.069	8	111.9210	16.560	8	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCO)(H)	114.9930	0.000	2	114.9930	0.000	2	111.1621	5.533	423	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(H)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(H)	N(CC[5]CH)(COO)(H)	112.8950	0.000	2	112.8950	0.000	2	112.8950	0.000	2	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCC)(H)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCC)(H)	N(CC[6]CH)(CCO)(H)	109.3765	2.075	2	109.3765	4.307	2	109.7320	3.503	4	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCI)(H)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C(CC[6]HN)(CCI)(H)	N(CC[6]CH)(CCO)(H)	110.0875	2.386	2	110.0875	5.695	2	109.7320	3.503	4	111.1152	5.524	455	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:N-3:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(NCH)	112.6010	0.583	2	112.6010	0.339	2	112.6010	0.339	2	112.6010	0.339	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:3:4:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:C-4:	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CC[6]HN)(NCH)(O)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CC[6]HN)(NCH)(O)	N(CC[6]CH)(CC[6a]O)(CCHH)	109.9487	0.825	3	109.9487	0.681	3	109.9487	0.681	3	109.9487	0.681	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:S-4:H-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SNOO)(H)	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	110.5007	3.227	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CCCO)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	111.2490	0.000	1	111.2490	0.000	1	109.8500	3.914	2	110.5007	3.227	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CClCC)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CClCC)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	108.4510	0.000	1	108.4510	0.000	1	109.8500	3.914	2	110.5007	3.227	3	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:2:	C[6]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	S-4:C-4:S-2:	C(C[6]C[6]2H)(CCH)(NSS)(H)	C(CC[6]HN)(CHH)(H)	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	C(CC[6]HN)(CHH)(H)	N(SC[6a]OO)(CC[6]CH)(SN)	111.0475	0.883	2	111.0475	0.780	2	111.0475	0.780	2	111.0475	0.780	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-3:	C(CH3)(CCH)(NCC)(H)	C(CCHN)(CHN)(H)	N(CCCH)(CCHH)(CCO)	C(CH3)(CCH)(NCC)(H)	C(CCHN)(CHN)(H)	N(CCCH)(CCHH)(CCO)	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	110.1110	0.000	1	110.1110	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCHH)(CCO)	C(CC3)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCHH)(CCO)	110.9450	0.000	1	110.9450	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	108.8060	0.000	1	108.8060	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	108.3630	0.000	1	108.3630	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)2(CNO)	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)2(CNO)	111.9950	1.154	2	111.9950	1.332	2	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(CCO)	109.7240	0.000	1	109.7240	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCHH)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCHH)(CCO)	110.9200	0.000	1	110.9200	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	108.4603	1.876	4	108.4603	3.520	4	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC[6a]CC)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]CC)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	108.9800	0.000	1	108.9800	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CH3)(COO)	108.3440	0.000	1	108.3440	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(CCO)	107.3115	0.373	2	107.3115	0.139	2	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)(COO)	113.0190	0.000	1	113.0190	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NHH)(O)	N(CC[6]CH)(CCCH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NHH)(O)	N(CC[6]CH)(CCCH)(CCO)	114.3490	0.000	1	114.3490	0.000	1	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CC[6a]HH)(CCCH)(CCO)	110.0967	1.672	3	110.0967	2.796	3	109.8240	4.332	21	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CC[6]HN)(NCH)(O)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C(CC[6]HN)(NCH)(O)	N(CC[6]CH)(CCHH)(CCO)	109.7580	1.400	2	109.7580	1.960	2	109.9003	1.041	3	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CC[6]HN)(NC[6]H)(O)	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C(CC[6]HN)(NC[6]H)(O)	N(CC[6]CH)(CCCH)(CCO)	110.1850	0.000	1	110.1850	0.000	1	109.9003	1.041	3	109.9327	3.943	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:S-4:C-4:	C(CC[6a]HO)(CCH)(NCS)(H)	C(CCHN)(CHH)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HO)(CCH)(NCS)(H)	C(CCHN)(CHH)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:C-4:O-1:	C-3:C-4:H-1:	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CCO)(NCH)(H)	C(CCHH)(CCHN)(O)	N(CC[6a]O)(CCCH)(H)	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	110.8145	9.138	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:4:1:	3:4:1:	P-4:C-3:N-3:H-1:	C-4:C-4:O-1:	C-3:C-4:H-1:	C(PO3)(CCO)(NCH)(H)	C(CHNP)(CH3)(O)	N(CC[6a]O)(CCHP)(H)	C(PO3)(CCO)(NCH)(H)	C(CHNP)(CH3)(O)	N(CC[6a]O)(CCHP)(H)	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	110.8145	9.138	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:1:	4:4:2:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:C-4:N-2:	C-4:C-3:C-3:	C(CCCH)(CCN)(NCC)(H)	C(CCCH)(CCHN)(NC)	N(CCCH)(CCH)(CCO)	C(CCCH)(CCN)(NCC)(H)	C(CCCH)(CCHN)(NC)	N(CCCH)(CCH)(CCO)	109.5030	0.000	1	109.5030	0.000	1	109.5030	0.000	1	109.5030	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:2:	4:2:1:	4:3:1:	C-4:C-3:N-3:S-2:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(SC)	C(CCNS)(OC)(O)	N(CCCS)(CCO)(H)	C(CCHO)(COO)(NCH)(SC)	C(CCNS)(OC)(O)	N(CCCS)(CCO)(H)	105.1200	0.000	1	105.1200	0.000	1	105.1200	0.000	1	105.1200	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:1:1:	4:3:1:	C-4:C-3:C-3:N-3:	C-4:H-1:H-1:	C-4:C-3:H-1:	C(CC[6]HH)(CHH)2(NCH)	C(CCCN)(H)2	N(CC3)(COO)(H)	C(CC[6]HH)(CHH)2(NCH)	C(CCCN)(H)2	N(CC3)(COO)(H)	108.3860	0.006	2	108.3860	0.000	2	108.3860	0.000	2	108.3860	0.000	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	3:4:1:	C-4:C-3:C-3:N-3:	C-4:N-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCCN)(NC)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCCN)(NC)(O)	N(CC[6a]O)(CC3)(H)	104.0590	0.417	2	104.0590	0.174	2	104.0590	0.174	2	104.0590	0.174	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:1:1:	C-4:C-3:N-3:N-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CH3)(COO)(NCN)(NOO)	C(CCNN)(OC)(O)	N(CCCN)(O)2	C(CH3)(COO)(NCN)(NOO)	C(CCNN)(OC)(O)	N(CCCN)(O)2	105.0040	0.000	1	105.0040	0.000	1	105.0040	0.000	1	105.0040	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:3:1:	C-4:C-3:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)2(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CCHH)(COO)2(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	110.1220	1.114	2	110.1220	1.242	2	108.3137	10.431	3	108.1866	7.035	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:3:1:	C-4:C-3:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	104.6970	0.000	1	104.6970	0.000	1	108.3137	10.431	3	108.1866	7.035	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:3:1:	C[5]-4:C[6a]-3:N-3:C-3:	C-4:O-2:O-1:	C-4:C[6a]-3:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6a]C[5]N)(OC)(O)	N(CC[6a]C[5]C)(C[6a]C[6a]2)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6a]C[5]N)(OC)(O)	N(CC[6a]C[5]C)(C[6a]C[6a]2)(H)	104.3840	0.000	1	104.3840	0.000	1	104.3840	0.000	1	108.1866	7.035	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C-4:O-2:O-1:	C-4:C[6a]-3:H-1:	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6,6]C[6a]N)(OC)(O)	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6,6]C[6a]N)(OC)(O)	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	107.9310	0.000	1	107.9310	0.000	1	107.9310	0.000	1	108.1866	7.035	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:3:1:	C[6]-4:C[6a]-3:N-3:C-3:	C-4:O-2:O-1:	C-4:C[6a]-3:H-1:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6a]C[6]N)(OC)(O)	N(CC[6a]C[6]C)(C[6a]C[6a]2)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6a]C[6]N)(OC)(O)	N(CC[6a]C[6]C)(C[6a]C[6a]2)(H)	110.0250	0.110	2	110.0250	0.012	2	110.0250	0.012	2	108.1866	7.035	7	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:3:3:	C-4:C-3:N-3:N-3:	C-4:O-2:O-1:	C-4:C-3:N-3:	C(CH3)(COO)(NCN)(NOO)	C(CCNN)(OC)(O)	N(CCCN)(COO)(NCH)	C(CH3)(COO)(NCN)(NOO)	C(CCNN)(OC)(O)	N(CCCN)(COO)(NCH)	112.0620	0.000	1	112.0620	0.000	1	112.0620	0.000	1	112.0620	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:2:1:	4:4:3:	C-4:C-3:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:C-3:	C(CCHO)(CCO)(COO)(NCC)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(CCO)	C(CCHO)(CCO)(COO)(NCC)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(CCO)	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:3:1:	3:4:1:	C-4:C-3:C-3:N-3:	C-4:C-3:H-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCCN)(CCH)(H)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	C(CCCN)(CCH)(H)	N(CC[6a]O)(CC3)(H)	112.3255	0.255	2	112.3255	0.065	2	112.3255	0.065	2	112.3255	0.065	2	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:3:1:	4:3:1:	C-4:C-3:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)(CNO)(COO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	112.0550	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:3:3:	4:4:1:	4:4:3:	C-4:C-3:C-3:N-3:	C-4:C-4:O-1:	C-4:C-4:C-3:	C(CCHO)(CCO)(COO)(NCC)	C(CCCN)(CH3)(O)	N(CC[6a]HH)(CC3)(CCO)	C(CCHO)(CCO)(COO)(NCC)	C(CCCN)(CH3)(O)	N(CC[6a]HH)(CC3)(CCO)	106.9560	0.000	1	106.9560	0.000	1	106.9560	0.000	1	106.9560	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:3:4:3:	4:2:1:	3:4:1:	C[5]-4:N-3:C-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C(CC[5]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]CC)(H)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C(CC[5]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[5]CC)(H)	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCCH)(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC[6a]O)(CC3)(H)	109.9770	0.000	1	109.9770	0.000	1	110.6363	1.005	16	110.6363	1.005	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(NC[5]H)(CCCN)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(NC[5]H)(CCCN)(O)	N(CC[5]O)(CC3)(H)	110.9860	0.972	11	110.9860	0.946	11	110.6363	1.005	16	110.6363	1.005	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	3:4:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-3:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC[6a]O)(CC3)(H)	109.8392	0.656	4	109.8392	0.431	4	110.6363	1.005	16	110.6363	1.005	16	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:1:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:O-1:O-1:	C(CH3)2(CNO)(NOO)	C(NC[6a]H)(CCCN)(O)	N(CC3)(O)2	C(CH3)2(CNO)(NOO)	C(NC[6a]H)(CCCN)(O)	N(CC3)(O)2	102.6680	0.000	1	102.6680	0.000	1	102.6680	0.000	1	102.6680	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(NC[5]H)(CCCN)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(NC[5]H)(CCCN)(O)	N(CC3)(CCO)(H)	110.9875	0.696	4	110.9875	0.484	4	110.8053	3.350	20	110.8053	3.350	20	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(NC[5]H)(CCCN)(O)	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	C(NC[5]H)(CCCN)(O)	N(CC3)(COO)(H)	110.3713	0.749	3	110.3713	0.561	3	110.8053	3.350	20	110.8053	3.350	20	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(NC[6]H)(CCCN)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(NC[6]H)(CCCN)(O)	N(CC3)(CCO)(H)	110.2365	0.146	2	110.2365	0.021	2	110.8053	3.350	20	110.8053	3.350	20	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(NC[6a]C)(CCCN)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(NC[6a]C)(CCCN)(O)	N(CC3)(CCO)(H)	109.9190	0.000	1	109.9190	0.000	1	110.8053	3.350	20	110.8053	3.350	20	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC3)(CCO)(H)	110.8961	2.821	8	110.8961	7.961	8	110.8053	3.350	20	110.8053	3.350	20	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CC3)(COO)(H)	111.7400	1.179	2	111.7400	1.391	2	110.8053	3.350	20	110.8053	3.350	20	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:1:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-1:O-1:	C-3:C-4:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(O)2	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(O)2	N(CC[5]O)(CC3)(H)	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:1:1:	4:2:2:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:	C-4:O-2:N-2:	C(CH3)2(CHH)(NNO)	C(CCCN)(H)2	N(CC3)(OPd)(NN)	C(CH3)2(CHH)(NNO)	C(CCCN)(H)2	N(CC3)(OPd)(NN)	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	108.9690	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:1:1:	4:3:3:	C-4:C-4:C-3:N-3:	C-4:H-1:O-1:	C-4:C-3:N-3:	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(CCCN)(H)(O)	N(CC3)(COO)(NCH)	C(CC[6a]CH)(CH3)(CHO)(NCN)	C(CCCN)(H)(O)	N(CC3)(COO)(NCH)	109.0940	0.000	1	109.0940	0.000	1	109.0940	0.000	1	109.0940	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6]HH)(CHHO)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6]HH)(CHHO)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	109.8320	0.857	2	109.8320	0.734	2	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	107.2615	0.510	2	107.2615	0.260	2	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	106.4885	0.944	2	106.4885	0.891	2	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(CCCN)(OH)(O)	N(CC[6a]O)(CC3)(H)	C(CC[6a]HH)(CCHN)(COO)(NCH)	C(CCCN)(OH)(O)	N(CC[6a]O)(CC3)(H)	103.9593	0.402	3	103.9593	0.161	3	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[5]O)(CC3)(H)	109.4640	2.718	2	109.4640	7.388	2	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]O)(CC3)(H)	108.1068	1.984	10	108.1068	3.934	10	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CHHO)(CH3)(COO)(NCH)	C(CCCN)(OH)(O)	N(CC[6a]O)(CC3)(H)	C(CHHO)(CH3)(COO)(NCH)	C(CCCN)(OH)(O)	N(CC[6a]O)(CC3)(H)	111.1660	0.307	2	111.1660	0.094	2	107.8857	5.936	23	107.8857	5.936	23	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CCCH)(CH3)(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	C(CCCH)(CH3)(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	103.4570	0.000	1	103.4570	0.000	1	104.9446	2.909	5	104.6347	2.904	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	C(CC[6a]CH)(CCHH)(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	104.9470	0.000	1	104.9470	0.000	1	104.9446	2.909	5	104.6347	2.904	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]HH)2(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	C(CC[6a]HH)2(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	107.6170	0.000	1	107.6170	0.000	1	104.9446	2.909	5	104.6347	2.904	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(CC[6a]HN)(CH3)(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	C(CC[6a]HN)(CH3)(COO)(NOO)	C(CCCN)(OC)(O)	N(CC3)(O)2	104.3510	1.256	2	104.3510	1.577	2	104.9446	2.909	5	104.6347	2.904	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C[5]-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:O-1:O-1:	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C(CC[5]CN)(OC)(O)	N(CC[5]CC)(O)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C(CC[5]CN)(OC)(O)	N(CC[5]CC)(O)2	103.0850	0.000	1	103.0850	0.000	1	103.0850	0.000	1	104.6347	2.904	6	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NC)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NC)(O)	N(CC3)(CCO)(H)	111.2060	1.155	2	111.2060	1.335	2	111.0523	0.738	3	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-2:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NC)(O)	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NC)(O)	N(CC3)(COO)(H)	110.7450	0.000	1	110.7450	0.000	1	111.0523	0.738	3	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(COO)(H)	110.6560	0.000	1	110.6560	0.000	1	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	109.9610	0.000	1	109.9610	0.000	1	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CCHH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	111.9500	0.000	1	111.9500	0.000	1	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(COO)(H)	C(CCHH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(COO)(H)	105.5255	0.077	2	105.5255	0.006	2	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6]HH)(CCHH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CNO)(H)	C(CC[6]HH)(CCHH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CNO)(H)	104.9275	0.149	2	104.9275	0.022	2	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CC[6a]HH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	110.2870	0.000	1	110.2870	0.000	1	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CHO)(H)	C(CC[6a]HH)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CHO)(H)	105.2235	0.588	2	105.2235	0.345	2	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	109.8608	1.406	37	109.8608	1.976	37	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCS)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCS)(H)	110.2265	0.134	2	110.2265	0.018	2	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(COO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(COO)(H)	111.0830	0.000	1	111.0830	0.000	1	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OH)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OH)(O)	N(CC3)(CCO)(H)	110.2793	1.177	8	110.2793	1.385	8	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	107.9649	2.191	7	107.9649	4.802	7	109.3628	4.011	65	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:S-3:H-1:	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(CCCN)(OC)(O)	N(CC3)(SCO)(H)	C(CC[6a]CH)(CCHH)(COO)(NHS)	C(CCCN)(OC)(O)	N(CC3)(SCO)(H)	106.1465	3.006	2	106.1465	9.036	2	106.1465	9.036	2	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:S-2:O-1:	C-4:C-3:H-1:	C(CH3)2(COS)(NCH)	C(CCCN)(SS)(O)	N(CC3)(COO)(H)	C(CH3)2(COS)(NCH)	C(CCCN)(SS)(O)	N(CC3)(COO)(H)	109.7430	0.757	2	109.7430	0.572	2	109.7430	0.572	2	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C[6]-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C(CC[6]CN)(OC)(O)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C(CC[6]CN)(OC)(O)	N(CC[6]CC)(CCO)(H)	110.5750	0.000	1	110.5750	0.000	1	110.5750	0.000	1	109.3711	4.150	73	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CH3)2(COO)(NHS)	C(CCCN)(OC)(O)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	C(CCCN)(OC)(O)	N(SC[6a]OO)(CC3)(H)	110.7507	1.290	4	110.7507	1.664	4	109.7474	6.282	5	109.7474	6.282	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CHHO)(CH3)(COO)(NHS)	C(CCCN)(OH)(O)	N(SC[6a]OO)(CC3)(H)	C(CHHO)(CH3)(COO)(NHS)	C(CCCN)(OH)(O)	N(SC[6a]OO)(CC3)(H)	105.7340	0.000	1	105.7340	0.000	1	109.7474	6.282	5	109.7474	6.282	5	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(NHN)(O)	N(CC[5]O)(CC3)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(NHN)(O)	N(CC[5]O)(CC3)(H)	111.4470	0.064	2	111.4470	0.004	2	111.3319	0.776	25	111.3319	0.776	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[5]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[5]O)(CC3)(H)	111.5638	0.661	17	111.5638	0.437	17	111.3319	0.776	25	111.3319	0.776	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[5]S)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[5]S)(CC3)(H)	111.7360	1.665	2	111.7360	2.771	2	111.3319	0.776	25	111.3319	0.776	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[6]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[6]O)(CC3)(H)	110.2750	1.073	2	110.2750	1.152	2	111.3319	0.776	25	111.3319	0.776	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[6a]O)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC[6a]O)(CC3)(H)	109.8985	0.310	2	109.8985	0.096	2	111.3319	0.776	25	111.3319	0.776	25	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CCHH)(CNO)(NCH)	C(CCCN)(NHH)(O)	N(CC3)(COO)(H)	C(CCCH)(CCHH)(CNO)(NCH)	C(CCCN)(NHH)(O)	N(CC3)(COO)(H)	103.1500	0.000	1	103.1500	0.000	1	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCC)(O)	N(CC3)(COO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCC)(O)	N(CC3)(COO)(H)	112.5690	0.000	1	112.5690	0.000	1	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	110.2064	0.710	7	110.2064	0.504	7	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CNO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CNO)(H)	109.5930	0.000	1	109.5930	0.000	1	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(COO)(H)	C(CCCH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(COO)(H)	109.6420	0.000	1	109.6420	0.000	1	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CCHH)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	110.2688	0.389	4	110.2688	0.151	4	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(COO)(H)	C(CC[6a]HH)(CH3)(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(COO)(H)	111.7810	0.000	1	111.7810	0.000	1	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCC)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCC)(O)	N(CC3)(CCO)(H)	111.4775	0.436	2	111.4775	0.190	2	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	110.7936	1.054	198	110.7936	1.112	198	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(COO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(COO)(H)	110.6533	0.435	21	110.6533	0.189	21	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NHH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NHH)(O)	N(CC3)(CCO)(H)	110.1943	1.141	3	110.1943	1.303	3	110.7235	1.252	240	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C(CC[5]CN)(NCH)(O)	N(CC[5]CC)(CCO)(H)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C(CC[5]CN)(NCH)(O)	N(CC[5]CC)(CCO)(H)	111.6070	0.000	1	111.6070	0.000	1	111.6070	0.000	1	110.7272	1.250	241	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:3:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CH3)2(CNO)(NHS)	C(CCCN)(NCH)(O)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	C(CCCN)(NCH)(O)	N(SC[6a]OO)(CC3)(H)	109.2455	1.484	4	109.2455	2.204	4	109.2455	2.204	4	109.2455	2.204	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:H-1:	C-4:C-3:H-1:	C(CH3)2(CCH)(NCH)	C(CCCN)(CC3)(H)	N(CC3)(CCO)(H)	C(CH3)2(CCH)(NCH)	C(CCCN)(CC3)(H)	N(CC3)(CCO)(H)	107.6345	0.053	2	107.6345	0.003	2	107.6345	0.003	2	109.6167	6.320	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CCCN)(CH3)(O)	N(CC3)(CNO)(H)	C(CC[5a]CH)(CCHO)(CCO)(NCH)	C(CCCN)(CH3)(O)	N(CC3)(CNO)(H)	112.8720	0.000	1	112.8720	0.000	1	111.5990	3.241	2	109.6167	6.320	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-4:O-1:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CCCN)(CH3)(O)	N(CC3)(CCO)(H)	C(CC[6a]HO)(CH3)(CCO)(NCH)	C(CCCN)(CH3)(O)	N(CC3)(CCO)(H)	110.3260	0.000	1	110.3260	0.000	1	111.5990	3.241	2	109.6167	6.320	4	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP2	C	C	N	4:4:3:3:	4:4:4:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:C-4:C-4:	C-3:C-4:O-1:	C(CH3)2(CCC)(NCO)	C(CCCN)(CH3)2	N(CC[6]N)(CC3)(O)	C(CH3)2(CCC)(NCO)	C(CCCN)(CH3)2	N(CC[6]N)(CC3)(O)	97.1022	0.000	1	97.1022	0.000	1	97.1022	0.000	1	97.1022	0.000	1	111.0966	5.701	3270	111.0966	5.701	3270
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	N-2:C-4:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(NC[5])(CHHN)(O)	N(CCHH)3	C(CNO)(NCC)(H)2	C(NC[5])(CHHN)(O)	N(CCHH)3	113.4840	0.000	1	113.4840	0.000	1	113.4840	0.000	1	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(OGa[3x5])(CHHN)(O)	N(CC[5]HH)(CCHH)2	C(COO)(NCC)(H)2	C(OGa[3x5])(CHHN)(O)	N(CC[5]HH)(CCHH)2	112.5075	0.390	2	112.5075	0.152	2	112.9774	1.644	5	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(OGa[5,5])(CHHN)(O)	N(CCHH)3	C(COO)(NCC)(H)2	C(OGa[5,5])(CHHN)(O)	N(CCHH)3	111.6690	0.000	1	111.6690	0.000	1	112.9774	1.644	5	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(OGa[5,6])(CHHN)(O)	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(OGa[5,6])(CHHN)(O)	N(CC[6a]HH)(CCHH)2	113.1680	0.000	1	113.1680	0.000	1	112.9774	1.644	5	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(OIn[5,5])(CHHN)(O)	N(CCHH)3	C(COO)(NCC)(H)2	C(OIn[5,5])(CHHN)(O)	N(CCHH)3	115.0350	0.000	1	115.0350	0.000	1	112.9774	1.644	5	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	N-3:C-3:H-1:H-1:	O-2:C-4:O-1:	C[6]-4:C-4:C-4:	C(NC[6]C)(COO)(H)2	C(OGa[5])(CHHN)(O)	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	C(NC[6]C)(COO)(H)2	C(OGa[5])(CHHN)(O)	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	111.6170	0.000	1	111.6170	0.000	1	110.5720	2.184	2	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	2:4:1:	4:4:4:	N-3:C-3:H-1:H-1:	O-2:C-4:O-1:	C[6]-4:C-4:C-4:	C(NC[6]C)(COO)(H)2	C(OGa[5])(CHHN)(O)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(NC[6]C)(COO)(H)2	C(OGa[5])(CHHN)(O)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	109.5270	0.000	1	109.5270	0.000	1	110.5720	2.184	2	112.4394	2.610	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:2:4:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:S-2:C-4:	S-4:C-4:C-4:	C(CCS)(NCS)(H)2	C(CC[6a]H)(SC[6a])(CHHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CCS)(NCS)(H)2	C(CC[6a]H)(SC[6a])(CHHN)	N(SC[6a]OO)(CCHH)(CH3)	112.7250	0.000	1	112.7250	0.000	1	112.7250	0.000	1	112.7250	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:3:4:	4:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-3:C-4:	S-4:C-4:C-4:	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CC[6a]H)(CHHN)	N(SC[6a]OO)(CCHH)2	111.3780	2.035	2	111.3780	4.141	2	111.3780	4.141	2	111.3780	4.141	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	3:3:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	112.4840	0.000	1	112.4840	0.000	1	112.4840	0.000	1	112.4840	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(CCHH)(H)	107.5020	0.000	1	107.5020	0.000	1	107.5020	0.000	1	107.5020	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:C[6,6]-4:C-4:	C(NC[6,6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[6a]C[6a,6a]C[6a])(C[6,6]C[3x6]2H)(CCHH)	C(NC[6,6]C[6a])(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[6a]C[6a,6a]C[6a])(C[6,6]C[3x6]2H)(CCHH)	115.4730	0.000	1	115.4730	0.000	1	115.4730	0.000	1	114.6160	1.469	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	C(CC[6a]C)(CHHN)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	113.7590	0.000	1	113.7590	0.000	1	113.7590	0.000	1	114.6160	1.469	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:1:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:H-1:H-1:	C(CNO)(NHH)(H)2	C(NC[5a]H)(CHHN)(O)	N(CCHH)(H)2	C(CNO)(NHH)(H)2	C(NC[5a]H)(CHHN)(O)	N(CCHH)(H)2	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	C-3:N-3:H-1:H-1:	C[3]-3:C-4:H-1:	S-4:C-4:H-1:	C(CC[3]H)(NHS)(H)2	C(C[3]C[3]2)(CHHN)(H)	N(SC[6a]OO)(CCHH)(H)	C(CC[3]H)(NHS)(H)2	C(C[3]C[3]2)(CHHN)(H)	N(SC[6a]OO)(CCHH)(H)	113.7040	0.000	1	113.7040	0.000	1	113.7040	0.000	1	113.4160	5.091	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	C(NC[5a]H)(CHHN)(O)	N(CC[6a]HH)(CCHH)(H)	C(CNO)(NCH)(H)2	C(NC[5a]H)(CHHN)(O)	N(CC[6a]HH)(CCHH)(H)	113.4750	0.000	1	113.4750	0.000	1	114.4030	3.743	3	113.4160	5.091	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CCHH)2(H)	C(CNO)(NCH)(H)2	C(NC[6a]H)(CHHN)(O)	N(CCHH)2(H)	114.8670	2.489	2	114.8670	6.195	2	114.4030	3.743	3	113.4160	5.091	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	N-3:C-3:H-1:H-1:	C-3:C-4:H-1:	C[5]-4:C-4:H-1:	C(NC[5]H)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[5]C[5]2C)(CCHH)(H)	C(NC[5]H)(CCH)(H)2	C(CC[6a]H)(CHHN)(H)	N(C[5]C[5]2C)(CCHH)(H)	113.9920	0.000	1	113.9920	0.000	1	113.9920	0.000	1	113.4160	5.091	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:1:	N-3:C-3:H-1:H-1:	N[5]-3:C-4:O-1:	C[3x6]-4:C-4:H-1:	C(NC[3x6]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(C[3x6]C[6,6]3)(CCHH)(H)	C(NC[3x6]H)(CN[5]O)(H)2	C(N[5]C[5]2)(CHHN)(O)	N(C[3x6]C[6,6]3)(CCHH)(H)	109.5910	0.000	1	109.5910	0.000	1	109.5910	0.000	1	113.4160	5.091	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:N-3:	C(CCH)(NCN)(H)2	C(CC[6a]H)(CHHN)(H)	N(CCHH)2(NCC)	C(CCH)(NCN)(H)2	C(CC[6a]H)(CHHN)(H)	N(CCHH)2(NCC)	110.3140	0.000	1	110.3140	0.000	1	110.3140	0.000	1	110.3330	0.001	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)2(CCO)	110.3520	0.000	1	110.3520	0.000	1	110.3520	0.000	1	110.3330	0.001	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	N(CCHH)3	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	N(CCHH)3	112.2830	0.722	4	112.2830	0.521	4	112.2104	0.417	5	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	N(CC[6a]HH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(CC[6a]H)(CHHN)(H)	N(CC[6a]HH)(CCHH)(CH3)	111.9200	0.000	1	111.9200	0.000	1	112.2104	0.417	5	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	C(CC[5a]C)(CHHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	C(CC[5a]C)(CHHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.3555	0.497	2	109.3555	0.247	2	110.7340	7.460	4	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	C(CC[5a]H)(CHHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	C(CC[5a]H)(CHHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	114.8080	0.000	1	114.8080	0.000	1	110.7340	7.460	4	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.4170	0.000	1	109.4170	0.000	1	110.7340	7.460	4	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CC[6a]C)(CHHN)(H)	N(SC[6a]OO)(CCHH)2	112.2760	0.209	2	112.2760	0.044	2	111.5740	1.500	3	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CC[6a]N)(CHHN)(H)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	C(CC[6a]N)(CHHN)(H)	N(SC[6a]OO)(CCCH)(CCHH)	110.1700	0.000	1	110.1700	0.000	1	111.5740	1.500	3	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C[5]-3:C-4:H-1:	C-4:C-4:C-4:	C(CC[5]H)(NCC)(H)2	C(C[5]C[5]N[5])(CHHN)(H)	N(CC[6a]HH)2(CCHH)	C(CC[5]H)(NCC)(H)2	C(C[5]C[5]N[5])(CHHN)(H)	N(CC[6a]HH)2(CCHH)	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:O-1:	C-4:C-4:C-4:	C(CC[6a]O)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CC[6a]HH)(CCHH)(CHHN)	C(CC[6a]O)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(O)	N(CC[6a]HH)(CCHH)(CHHN)	116.1250	0.000	1	116.1250	0.000	1	116.1250	0.000	1	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CCHH)3	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CCHH)3	113.5469	1.502	14	113.5469	2.255	14	113.6550	2.269	15	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]HH)2(CCHH)	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(O)	N(CC[6a]HH)2(CCHH)	115.1680	0.000	1	115.1680	0.000	1	113.6550	2.269	15	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	N[6]-3:C-4:O-1:	C-4:S-4:C-4:	C(CN[6]O)(NCS)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(SCOO)(CH3)	C(CN[6]O)(NCS)(H)2	C(N[6]C[6]2)(CHHN)(O)	N(CCHH)(SCOO)(CH3)	113.1940	0.000	1	113.1940	0.000	1	113.1940	0.000	1	112.8914	3.629	30	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:2:	3:3:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	N[6]-3:C-3:C-4:	C(CC[6a]N)(NN[6]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NN)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	C(CC[6a]N)(NN[6]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NN)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	114.0230	0.000	1	114.0230	0.000	1	114.0230	0.000	1	114.0230	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:2:	3:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	C[5a]-3:C-4:C-4:	C(CC[6a]N)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	N(C[5a]C[5a]2)(CCHH)2	C(CC[6a]N)(NC[5a]C)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	N(C[5a]C[5a]2)(CCHH)2	110.5470	0.546	2	110.5470	0.298	2	110.5470	0.298	2	111.6940	1.185	5	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:2:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-2:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(CN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	112.4587	0.169	3	112.4587	0.029	3	112.4587	0.029	3	111.6940	1.185	5	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:2:	4:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:N-2:	S-4:C-4:C-4:	C(CC[6a]N)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	N(SC[6a]OO)(CCHH)2	C(CC[6a]N)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(NO)	N(SC[6a]OO)(CCHH)2	113.2860	0.000	1	113.2860	0.000	1	113.2860	0.000	1	111.1030	9.531	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:2:	4:4:4:	C-3:N-3:H-1:H-1:	N-3:C-4:O-2:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(OIn)	N(CCHH)3	C(CNO)(NCC)(H)2	C(NC[6a]H)(CHHN)(OIn)	N(CCHH)3	108.9200	0.000	1	108.9200	0.000	1	108.9200	0.000	1	111.1030	9.531	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CC[6a]H)(CHHN)(COO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	112.1680	0.000	1	112.1680	0.000	1	112.1680	0.000	1	112.1680	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	4:3:2:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	C-4:C-3:O-2:	C(CCC)(NCO)(H)2	C(CC[6a]N)(CHHN)(COO)	N(CCHH)(CCO)(OC)	C(CCC)(NCO)(H)2	C(CC[6a]N)(CHHN)(COO)	N(CCHH)(CCO)(OC)	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	4:4:1:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	S-4:C-4:H-1:	C(CCC)(NHS)(H)2	C(CC[5a]H)(CHHN)(COO)	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	C(CC[5a]H)(CHHN)(COO)	N(SC[6a]OO)(CCHH)(H)	109.9140	0.000	1	109.9140	0.000	1	110.1745	0.136	2	110.1745	0.136	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	4:4:1:	C-3:N-3:H-1:H-1:	C-3:C-4:C-3:	S-4:C-4:H-1:	C(CCC)(NHS)(H)2	C(CC[6a]H)(CHHN)(COO)	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	C(CC[6a]H)(CHHN)(COO)	N(SC[6a]OO)(CCHH)(H)	110.4350	0.000	1	110.4350	0.000	1	110.1745	0.136	2	110.1745	0.136	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	4:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	C-4:C-4:C-4:	C(CC[6a]C)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	N(CCHH)3	C(CC[6a]C)(NCC)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	N(CCHH)3	114.1245	3.905	2	114.1245	15.252	2	114.1245	15.252	2	110.5837	10.886	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	4:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	S-4:C-4:C-4:	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCH)	N(SC[6a]OO)(CCHH)2	108.4320	0.000	1	108.4320	0.000	1	108.8132	0.522	4	110.5837	10.886	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:3:	4:4:4:	C-3:N-3:H-1:H-1:	C[6a]-3:C-4:C-3:	S-4:C-4:C-4:	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCO)	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	C(C[6a]C[6a]2)(CHHN)(CCO)	N(SC[6a]OO)(CCHH)2	108.9403	0.828	3	108.9403	0.685	3	108.8132	0.522	4	110.5837	10.886	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:4:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-4:	S-4:C-4:C-4:	C(CCC)(NCS)(H)2	C(CC[5a]H)(CCCH)(CHHN)	N(SC[6a]OO)(CCHH)2	C(CCC)(NCS)(H)2	C(CC[5a]H)(CCCH)(CHHN)	N(SC[6a]OO)(CCHH)2	109.2590	0.000	1	109.2590	0.000	1	109.2590	0.000	1	112.2427	7.609	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:4:	4:4:4:	C-3:N-3:H-1:H-1:	C-3:C-4:C-4:	S-4:S-4:C-4:	C(CCC)(NSS)(H)2	C(CC[6a]H)(CHHN)(CH3)	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	C(CC[6a]H)(CHHN)(CH3)	N(SC[6a]OO)2(CCHH)	112.7690	0.000	1	112.7690	0.000	1	112.7690	0.000	1	112.2427	7.609	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	3:4:4:	4:4:4:	C-3:N-3:H-1:H-1:	C[4]-3:C-4:C-4:	S-4:C-4:C-4:	C(CC[4]C)(NCS)(H)2	C(C[4]C[4,5]C[4])(CHHN)(CH3)	N(SC[6a]OO)(CCHH)2	C(CC[4]C)(NCS)(H)2	C(C[4]C[4,5]C[4])(CHHN)(CH3)	N(SC[6a]OO)(CCHH)2	114.7000	0.000	1	114.7000	0.000	1	114.7000	0.000	1	112.2427	7.609	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:1:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CCHH)2(H)	C(COO)(NCH)(H)2	C(CHHN)(O)2	N(CCHH)2(H)	113.4830	0.000	1	113.4830	0.000	1	113.4830	0.000	1	114.1115	0.790	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:1:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(O)2	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(O)2	N(SC[6a]OO)(CCHH)(H)	114.7400	0.000	1	114.7400	0.000	1	114.7400	0.000	1	114.1115	0.790	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:1:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:H-1:H-1:	C-4:C-4:C-4:	C(CHH)(NCC)(H)2	C(CHHN)(H)2	N(CCHH)(CH3)2	C(CHH)(NCC)(H)2	C(CHHN)(H)2	N(CCHH)(CH3)2	96.9837	0.000	1	96.9837	0.000	1	96.9837	0.000	1	110.4021	43.631	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:1:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-1:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(O)2	N(CCHH)3	C(COO)(NCC)(H)2	C(CHHN)(O)2	N(CCHH)3	113.0858	0.723	5	113.0858	0.523	5	113.0858	0.523	5	110.4021	43.631	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	3:3:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	P-3:P-3:C-4:	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	N(PC[6a]2)2(CCHH)	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	N(PC[6a]2)2(CCHH)	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)(CNO)	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	111.0960	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[5a]C[5a]S[5a])(CCHH)2	112.2905	0.902	2	112.2905	0.813	2	112.2905	0.813	2	112.3933	1.224	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(CCHH)2	113.4160	1.216	2	113.4160	1.479	2	113.4160	1.479	2	112.3933	1.224	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	111.4735	0.158	2	111.4735	0.025	2	111.4735	0.025	2	112.3933	1.224	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]3)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OC)(O)	N(CC[6a]3)(CCHH)(H)	110.9240	0.000	1	110.9240	0.000	1	111.8220	0.835	3	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CC[6a]HH)(CCHH)(H)	C(COO)(NCH)(H)2	C(CHHN)(OH)(O)	N(CC[6a]HH)(CCHH)(H)	112.2710	0.679	2	112.2710	0.461	2	111.8220	0.835	3	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OC)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OC)(O)	N(SC[6a]OO)(CCHH)(H)	111.1505	1.808	4	111.1505	3.270	4	111.8848	3.019	9	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OCu)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OCu)(O)	N(SC[6a]OO)(CCHH)(H)	111.2900	0.000	1	111.2900	0.000	1	111.8848	3.019	9	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OH)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OH)(O)	N(SC[6a]OO)(CCHH)(H)	112.4240	2.097	2	112.4240	4.399	2	111.8848	3.019	9	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OMn)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OMn)(O)	N(SC[6a]OO)(CCHH)(H)	114.4970	0.000	1	114.4970	0.000	1	111.8848	3.019	9	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	C(CHHN)(OZn)(O)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	C(CHHN)(OZn)(O)	N(SC[6a]OO)(CCHH)(H)	111.7260	0.000	1	111.7260	0.000	1	111.8848	3.019	9	111.8691	2.348	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:N-3:	C(COO)(NCN)(H)2	C(CHHN)(OH)(O)	N(CCHH)2(NOO)	C(COO)(NCN)(H)2	C(CHHN)(OH)(O)	N(CCHH)2(NOO)	113.9410	0.000	1	113.9410	0.000	1	113.9410	0.000	1	113.9410	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-2:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NC)(O)	N(CCHH)3	C(CNO)(NCC)(H)2	C(CHHN)(NC)(O)	N(CCHH)3	111.4410	0.000	1	111.4410	0.000	1	111.4410	0.000	1	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CHHP)2	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)(CHHP)2	115.4000	0.000	1	115.4000	0.000	1	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)3	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CCHH)3	115.0535	2.076	12	115.0535	4.311	12	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[5a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[5a]HH)(CCHH)2	112.9680	0.296	2	112.9680	0.087	2	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6]HH)(CCHH)2	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6]HH)(CCHH)2	116.4303	0.342	4	116.4303	0.117	4	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]CH)(CCHH)2	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]CH)(CCHH)2	111.4450	0.926	2	111.4450	0.858	2	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]HH)(CCHH)2	113.1545	2.442	14	113.1545	5.962	14	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]HH)2(CCHH)	C(COO)(NCC)(H)2	C(CHHN)(OC)(O)	N(CC[6a]HH)2(CCHH)	116.7127	0.681	4	116.7127	0.464	4	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OGa)(O)	N(CC[6a]HH)2(CCHH)	C(COO)(NCC)(H)2	C(CHHN)(OGa)(O)	N(CC[6a]HH)2(CCHH)	115.9843	0.070	3	115.9843	0.005	3	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CHHS)2	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)(CHHS)2	112.6405	0.943	2	112.6405	0.888	2	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)2(CC3)	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)2(CC3)	111.2020	0.000	1	111.2020	0.000	1	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)3	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CCHH)3	114.6874	2.165	8	114.6874	4.687	8	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CN[5]HH)2(CCHH)	C(COO)(NCC)(H)2	C(CHHN)(OH)(O)	N(CN[5]HH)2(CCHH)	116.3610	0.000	1	116.3610	0.000	1	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	C(CHHN)(OIn)(O)	N(CCHH)3	C(COO)(NCC)(H)2	C(CHHN)(OIn)(O)	N(CCHH)3	111.9588	2.796	6	111.9588	7.816	6	114.1942	5.921	60	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	P-4:P-4:C-4:	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	N(PC[6a]2Ni)2(CCHH)	C(COO)(NPP)(H)2	C(CHHN)(OC)(O)	N(PC[6a]2Ni)2(CCHH)	113.8760	2.879	2	113.8760	8.291	2	113.8760	8.291	2	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(COO)(NCS)(H)2	C(CHHN)(OC)(O)	N(SC[6a]OO)(CCHH)(CH3)	C(COO)(NCS)(H)2	C(CHHN)(OC)(O)	N(SC[6a]OO)(CCHH)(CH3)	112.8130	0.000	1	112.8130	0.000	1	112.8130	0.000	1	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:S-2:H-1:	C-4:C-4:C-4:	C(CHS)(NCC)(H)2	C(CHHN)(SC)(H)	N(CC[6a]HH)(CCHH)2	C(CHS)(NCC)(H)2	C(CHHN)(SC)(H)	N(CC[6a]HH)(CCHH)2	113.5350	0.000	1	113.5350	0.000	1	113.5350	0.000	1	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6]-4:C-4:C-4:	C(NC[6]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6]C[6]2H)(CCHH)2	114.0068	1.070	4	114.0068	1.146	4	114.0068	1.146	4	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:1:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6]C[6]2H)2(CCHH)	C(NC[6]2)(COO)(H)2	C(CHHN)(OC)(O)	N(C[6]C[6]2H)2(CCHH)	114.0340	0.000	1	114.0340	0.000	1	114.0340	0.000	1	114.1036	5.374	70	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:2:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:O-2:O-2:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	C(CHHN)(OPd)2	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	C(CHHN)(OPd)2	N(CCHH)(CCO)(H)	113.6710	0.000	1	113.6710	0.000	1	113.6710	0.000	1	113.6710	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:2:2:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:O-2:N-2:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(OIn)(NC)	N(CCHH)3	C(CNO)(NCC)(H)2	C(CHHN)(OIn)(NC)	N(CCHH)3	110.3040	1.741	2	110.3040	3.031	2	110.3040	3.031	2	110.3040	3.031	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(H)	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	114.0633	1.238	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[6a]C[6a]2)(CCHH)(H)	115.3460	0.000	1	115.3460	0.000	1	114.3540	1.968	2	114.0633	1.238	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	C(CHHN)(NHN)(O)	N(C[6a]C[6a]2)(CCHH)(H)	113.3620	0.000	1	113.3620	0.000	1	114.3540	1.968	2	114.0633	1.238	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5]-3:C-4:C-4:	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]N[5])(CCHH)2	C(NC[5]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[5]C[5]N[5])(CCHH)2	112.1685	0.424	2	112.1685	0.179	2	112.1685	0.179	2	112.2883	4.245	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	C(NC[6a]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	111.0950	0.000	1	111.0950	0.000	1	111.0950	0.000	1	112.2883	4.245	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[6a]C[6a]2)(CCHH)(SCOO)	115.5330	0.655	2	115.5330	0.429	2	113.7760	4.260	4	112.2883	4.245	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(CCHH)(SCOO)	112.0190	0.064	2	112.0190	0.004	2	113.7760	4.260	4	112.2883	4.245	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CCC)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.5360	0.000	1	109.5360	0.000	1	110.0295	0.487	2	112.2883	4.245	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	110.5230	0.000	1	110.5230	0.000	1	110.0295	0.487	2	112.2883	4.245	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CNO)(NHH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(H)2	C(CNO)(NHH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(H)2	114.2930	0.000	1	114.2930	0.000	1	114.2930	0.000	1	114.2930	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-3:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CCHH)(CNO)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CCHH)(CNO)(NCH)	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	115.1420	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-3:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	N(SC[6a]OO)(CC[6a]C)(CCHH)	116.4970	0.000	1	116.4970	0.000	1	116.4970	0.000	1	116.4970	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:H-1:	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[5]HH)(CCHH)(H)	C(CCH)(NCH)(H)2	C(CHHN)(CHH)(H)	N(CC[5]HH)(CCHH)(H)	110.6045	0.233	2	110.6045	0.054	2	110.6045	0.054	2	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:P-4:H-1:	C(CCH)(NHP)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(PCHW)(H)	C(CCH)(NHP)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(PCHW)(H)	113.2320	0.000	1	113.2320	0.000	1	113.2320	0.000	1	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:H-1:	C(CCH)(NHS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCHH)(H)	C(CCH)(NHS)(H)2	C(CHHN)(CHH)(H)	N(SC[6a]OO)(CCHH)(H)	109.7800	0.000	1	109.7800	0.000	1	109.7800	0.000	1	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CC3)(H)	109.2590	0.000	1	109.2590	0.000	1	112.0351	7.796	8	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)2(H)	C(CNO)(NCH)(H)2	C(CHHN)(NCH)(O)	N(CCHH)2(H)	112.2477	2.978	6	112.2477	8.869	6	112.0351	7.796	8	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)(H)	C(CNO)(NCH)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)(H)	113.5360	0.000	1	113.5360	0.000	1	112.0351	7.796	8	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CNO)(NHS)(H)2	C(CHHN)(NHN)(O)	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	C(CHHN)(NHN)(O)	N(SC[6a]OO)(CCHH)(H)	109.8930	2.321	9	109.8930	5.388	9	109.8930	5.388	9	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:1:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[5,6]-4:C-4:H-1:	C(NC[5,6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C(NC[5,6]H)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	114.6890	0.000	1	114.6890	0.000	1	114.6890	0.000	1	111.1013	6.548	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-3:	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	N(SC[6a]OO)(CCHH)(CNO)	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	N(SC[6a]OO)(CCHH)(CNO)	112.9330	0.000	1	112.9330	0.000	1	112.9330	0.000	1	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)2(CCO)	109.1220	0.000	1	109.1220	0.000	1	110.1505	2.116	2	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)(CCHH)(CCO)	111.1790	0.000	1	111.1790	0.000	1	110.1505	2.116	2	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NCH)(O)	N(CC[6a]HH)(CCHH)(NCH)	113.3670	0.000	1	113.3670	0.000	1	113.6174	0.655	40	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)(NCH)	114.9257	1.465	3	114.9257	2.147	3	113.6174	0.655	40	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CCHH)(CH3)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CCHH)(CH3)(NCH)	113.5243	0.369	3	113.5243	0.136	3	113.6174	0.655	40	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CCHH)2(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CCHH)2(NCH)	113.1635	1.084	4	113.1635	1.175	4	113.6174	0.655	40	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHN)(O)	N(CC[6a]HH)(CCHH)(NCH)	113.5412	0.664	26	113.5412	0.441	26	113.6174	0.655	40	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	C(CHHN)(NHO)(O)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	C(CHHN)(NHO)(O)	N(CC[6a]HH)(CCHH)(NCH)	113.7510	0.273	3	113.7510	0.074	3	113.6174	0.655	40	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[5]-4:C-4:S-3:	C(NC[5]S)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[5]C[5]2H)(CCHH)(SCO)	C(NC[5]S)(CCH)(H)2	C(CHHN)(CCH)(H)	N(C[5]C[5]2H)(CCHH)(SCO)	113.5930	0.000	1	113.5930	0.000	1	113.5930	0.000	1	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6]-4:C-4:S-3:	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	112.2360	0.000	1	112.2360	0.000	1	112.2360	0.000	1	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:N-3:O-1:	C[3]-4:C-4:C-3:	C(NC[3]C)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	C(CHHN)(NCH)(O)	N(C[3]C[3]2H)(CCHH)(CCO)	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	113.4779	1.333	46	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]CH)(CCHH)2	C(CCH)(NCC)(H)2	C(CHHN)(CCH)(H)	N(CC[6a]CH)(CCHH)2	117.1505	0.397	4	117.1505	0.158	4	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCCH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCCH)(CCHH)(CH3)	112.4750	0.414	2	112.4750	0.172	2	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCCH)(CCHH)2	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCCH)(CCHH)2	111.9460	0.492	2	111.9460	0.242	2	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CHHN)2	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CHHN)2	111.0285	0.749	2	111.0285	0.561	2	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CHHS)2	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)(CHHS)2	114.7060	0.000	1	114.7060	0.000	1	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)3	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CCHH)3	113.2418	0.657	6	113.2418	0.432	6	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(CCH)(NCC)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	112.0595	0.120	2	112.0595	0.014	2	113.5672	4.555	19	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	C(CHHN)(CHH)(H)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	112.5380	0.962	2	112.5380	0.925	2	112.5380	0.925	2	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	P-4:P-4:C-4:	C(CCH)(NPP)(H)2	C(CHHN)(CHH)(H)	N(PC[6a]2Fe)2(CCHH)	C(CCH)(NPP)(H)2	C(CHHN)(CHH)(H)	N(PC[6a]2Fe)2(CCHH)	115.2572	1.018	5	115.2572	1.036	5	115.2572	1.036	5	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CHHN)(CCC)(H)	N(SC[6a]OO)(CCHH)2	111.8148	1.286	5	111.8148	1.654	5	111.2534	3.637	12	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CHHN)(CCH)(H)	N(SC[6a]OO)(CCHH)2	111.1998	2.264	6	111.1998	5.124	6	111.2534	3.637	12	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	C(CHHN)(CCS)(H)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	C(CHHN)(CCS)(H)	N(SC[6a]OO)(CCHH)2	108.7680	0.000	1	108.7680	0.000	1	111.2534	3.637	12	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:O-1:	S-4:C-4:C-4:	C(CCO)(NCS)(H)2	C(CHHN)(CCH)(O)	N(SC[6a]OO)(CCHH)2	C(CCO)(NCS)(H)2	C(CHHN)(CCH)(O)	N(SC[6a]OO)(CCHH)2	114.1300	1.661	4	114.1300	2.760	4	114.1300	2.760	4	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:H-1:	C-4:C-4:C-4:	C(CHN)(NCC)(H)2	C(CHHN)(NCH)(H)	N(CCHH)3	C(CHN)(NCC)(H)2	C(CHHN)(NCH)(H)	N(CCHH)3	114.2330	0.000	1	114.2330	0.000	1	114.2330	0.000	1	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CHHN)2	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)(CHHN)2	120.0020	0.273	2	120.0020	0.074	2	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)3	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CCHH)3	115.1700	0.717	3	115.1700	0.514	3	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)2(CCHH)	C(CNO)(NCC)(H)2	C(CHHN)(NCC)(O)	N(CC[6a]HH)2(CCHH)	112.9800	0.000	1	112.9800	0.000	1	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CH3)2	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)(CH3)2	113.9130	0.052	2	113.9130	0.003	2	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)3	C(CNO)(NCC)(H)2	C(CHHN)(NCH)(O)	N(CCHH)3	113.6074	1.897	9	113.6074	3.599	9	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NCoC)(O)	N(CC[6a]HH)2(CCHH)	C(CNO)(NCC)(H)2	C(CHHN)(NCoC)(O)	N(CC[6a]HH)2(CCHH)	115.3383	2.486	3	115.3383	6.181	3	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CCHH)3	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CCHH)3	114.8589	2.014	29	114.8589	4.057	29	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)2	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)(CCHH)2	114.4340	0.000	1	114.4340	0.000	1	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)2(CCHH)	C(CNO)(NCC)(H)2	C(CHHN)(NHH)(O)	N(CC[6a]HH)2(CCHH)	114.3245	0.845	2	114.3245	0.714	2	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	C(CHHN)(NZnC)(O)	N(CC[6a]HH)2(CCHH)	C(CNO)(NCC)(H)2	C(CHHN)(NZnC)(O)	N(CC[6a]HH)2(CCHH)	115.3457	2.581	3	115.3457	6.662	3	114.8151	4.529	55	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:N-3:O-1:	S-4:C-4:C-4:	C(CNO)(NCS)(H)2	C(CHHN)(NCC)(O)	N(SC[6a]OO)(CCHH)2	C(CNO)(NCS)(H)2	C(CHHN)(NCC)(O)	N(SC[6a]OO)(CCHH)2	111.6035	0.043	2	111.6035	0.002	2	111.6035	0.002	2	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6]-4:C-4:C-4:	C(NC[6]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[6]2H)(CCHH)2	112.4985	0.599	2	112.4985	0.359	2	112.4985	0.359	2	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:1:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:H-1:	C[6]-4:S-4:C-4:	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	C(CHHN)(CHH)(H)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	114.0016	5.286	103	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:2:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:C-3:O-2:	C-4:C-3:H-1:	C(CCO)(NCH)(H)2	C(CHHN)(CCH)(OC)	N(CCHH)(CNO)(H)	C(CCO)(NCH)(H)2	C(CHHN)(CCH)(OC)	N(CCHH)(CNO)(H)	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:2:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:O-2:	C-4:S-4:C-4:	C(CCO)(NCS)(H)2	C(CHHN)(CHH)(OC)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCO)(NCS)(H)2	C(CHHN)(CHH)(OC)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	110.5880	0.000	1	110.5880	0.000	1	110.5880	0.000	1	110.5880	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CCH)2	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCC)(H)2	C(CHHN)(CCH)2	N(C[6a]C[6a]2)(CCHH)(CH3)	115.1195	0.271	2	115.1195	0.073	2	115.1195	0.073	2	113.3333	9.608	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-3:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHH)(COO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHH)(COO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.7610	0.000	1	109.7610	0.000	1	109.7610	0.000	1	113.3333	9.608	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:3:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:C-3:	S-4:C-4:C-4:	C(CCC)(NCS)(H)2	C(CHHN)(CHH)(COO)	N(SC[6a]OO)(CCHH)2	C(CCC)(NCS)(H)2	C(CHHN)(CHH)(COO)	N(SC[6a]OO)(CCHH)2	109.1560	0.000	1	109.1560	0.000	1	109.1560	0.000	1	111.8090	14.077	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:3:3:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-3:N-3:	S-4:C-4:C-4:	C(CCN)(NCS)(H)2	C(CHHN)(CCC)(NHH)	N(SC[6a]OO)(CCHH)2	C(CCN)(NCS)(H)2	C(CHHN)(CCC)(NHH)	N(SC[6a]OO)(CCHH)2	114.4620	0.000	1	114.4620	0.000	1	114.4620	0.000	1	111.8090	14.077	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:1:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCO)(H)2	C(CCHO)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCO)(H)2	C(CCHO)(CHHN)(O)	N(C[6a]C[6a]2)(CCHH)(CH3)	114.7435	0.134	2	114.7435	0.018	2	114.7435	0.018	2	114.7435	0.018	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:1:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:C-4:H-1:	C-4:H-1:H-1:	C(CCH)(NHH)(H)2	C(CHHN)2(H)	N(CCHH)(H)2	C(CCH)(NHH)(H)2	C(CHHN)2(H)	N(CCHH)(H)2	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:1:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:N-4:H-1:	C-4:C-4:H-1:	C(CHN)(NCH)(H)2	C(CHHN)(NCHH)(H)	N(CCHH)2(H)	C(CHN)(NCH)(H)2	C(CHHN)(NCHH)(H)	N(CCHH)2(H)	107.7070	0.000	1	107.7070	0.000	1	107.7070	0.000	1	107.7070	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:1:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:N-4:H-1:	C-4:C-4:C-3:	C(CHN)(NCC)(H)2	C(CHHN)(NCHH)(H)	N(CCHH)2(CCH)	C(CHN)(NCC)(H)2	C(CHHN)(NCHH)(H)	N(CCHH)2(CCH)	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:1:	4:4:4:	C-3:N-3:H-1:H-1:	C[5]-4:C-4:O-1:	S-4:C-4:C-4:	C(CC[5]O)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(O)	N(SC[6a]OO)(CCHH)2	C(CC[5]O)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(O)	N(SC[6a]OO)(CCHH)2	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:2:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-4:N-2:	C-4:C-4:C-4:	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NN)	N(CCHH)3	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NN)	N(CCHH)3	114.3937	0.617	4	114.3937	0.381	4	113.6890	2.769	5	113.7406	1.989	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:2:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-4:N-2:	C-4:C-4:C-4:	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NO)	N(CCHH)3	C(CCN)(NCC)(H)2	C(CHHN)(CH3)(NO)	N(CCHH)3	110.8700	0.000	1	110.8700	0.000	1	113.6890	2.769	5	113.7406	1.989	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:2:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:Si-4:C-2:	S-4:C-4:C-4:	C(CSiC)(NCS)(H)2	C(CHHN)(SiC3)(CC)	N(SC[6a]OO)(CCHH)2	C(CSiC)(NCS)(H)2	C(CHHN)(SiC3)(CC)	N(SC[6a]OO)(CCHH)2	113.8695	0.900	2	113.8695	0.810	2	113.8695	0.810	2	113.7406	1.989	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CH3)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CH3)(CCH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	110.7910	0.000	1	110.7910	0.000	1	112.0550	0.757	4	112.0550	0.757	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:3:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHHO)(CHH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	C(CHHN)(CHHO)(CHH)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	112.4763	0.266	3	112.4763	0.071	3	112.0550	0.757	4	112.0550	0.757	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:3:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	C-4:C-4:C-4:	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	N(CCHH)2(CC3)	C(CCC)(NCC)(H)2	C(CHHN)2(CHH)	N(CCHH)2(CC3)	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	111.7287	3.500	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:1:1:	4:4:3:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:C-4:C-3:	S-4:C-4:C-4:	C(CCC)(NCS)(H)2	C(CCHH)(CHHN)(CHH)	N(SC[6a]OO)(CCHH)2	C(CCC)(NCS)(H)2	C(CCHH)(CHHN)(CHH)	N(SC[6a]OO)(CCHH)2	111.8570	2.270	3	111.8570	5.151	3	111.8570	5.151	3	111.7287	3.500	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:2:1:	3:4:1:	3:4:3:	C-3:N-3:O-2:H-1:	C[6a]-3:C-4:O-1:	N-3:C-4:C-3:	C(CC[6a]O)(NCN)(OC)(H)	C(C[6a]C[6a]2)(CHNO)(O)	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	C(C[6a]C[6a]2)(CHNO)(O)	N(NC[6a]H)(CCHO)(COO)	110.6400	0.000	1	110.6400	0.000	1	110.6400	0.000	1	110.6400	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:2:1:	3:4:1:	4:4:4:	N-3:C-3:O-2:H-1:	N-3:C-4:O-1:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(CNO)(OH)(H)	C(NC[6]2)(CHNO)(O)	N(C[6]C[6]2H)2(CCHO)	C(NC[6]2)(CNO)(OH)(H)	C(NC[6]2)(CHNO)(O)	N(C[6]C[6]2H)2(CCHO)	109.0040	0.000	1	109.0040	0.000	1	109.0040	0.000	1	109.0040	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:2:1:	4:3:1:	4:4:4:	C-3:N-3:O-2:H-1:	C-4:C-3:H-1:	S-4:C-4:C-4:	C(CCH)(NCS)(OC)(H)	C(CHNO)(CHH)(H)	N(SC[6]OO)(CCCH)(CCHO)	C(CCH)(NCS)(OC)(H)	C(CHNO)(CHH)(H)	N(SC[6]OO)(CCCH)(CCHO)	110.9500	0.000	1	110.9500	0.000	1	110.9500	0.000	1	110.9500	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:2:2:	4:3:3:	4:4:4:	C-3:N-3:C-2:C-2:	C-4:C-3:C-3:	C-4:C-4:C-4:	C(CCC)(NCC)(CC)2	C(CCCN)(CCH)(COO)	N(CC3)(CH3)2	C(CCC)(NCC)(CC)2	C(CCCN)(CCH)(COO)	N(CC3)(CH3)2	106.7320	0.000	1	106.7320	0.000	1	106.7320	0.000	1	106.7320	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	2:4:1:	4:4:4:	C-3:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(CHH)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	N(CCCH)(CCHH)2	109.0910	0.000	1	109.0910	0.000	1	109.0910	0.000	1	109.0910	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	3:3:4:	C-3:N-3:C-3:F-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(CCFN)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(C[6a]C[6a]2)(CCFN)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	115.1760	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	3:4:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(OSi)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(OSi)	108.1770	0.000	1	108.1770	0.000	1	108.1770	0.000	1	108.1770	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	3:4:4:	C-3:N-3:C-3:H-1:	N[6]-3:C-4:O-1:	C[6a]-3:C-4:C-4:	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(N[6]C[6]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(N[6]C[6]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(CH3)	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	111.2890	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-3:H-1:	C(CCH)(CCN)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCO)(H)	108.9980	0.000	1	108.9980	0.000	1	108.9980	0.000	1	109.3430	0.238	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:S-3:H-1:	C(CCH)(COO)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(SCO)(H)	109.6880	0.000	1	109.6880	0.000	1	109.6880	0.000	1	109.3430	0.238	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	4:4:1:	C-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:H-1:	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	111.0690	0.000	1	111.0690	0.000	1	111.0690	0.000	1	108.6010	4.833	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	4:4:1:	C[5a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	C-4:S-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(O)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CC[5a]HN)(O)	N(CC[5a]CH)(SC[6a]OO)(H)	107.8820	0.000	1	107.8820	0.000	1	107.8820	0.000	1	108.6010	4.833	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	N[6]-3:C-4:O-1:	P[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	C(N[6]C[6]2)(CC[6a]HN)(O)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	C(N[6]C[6]2)(CC[6a]HN)(O)	N(P[5]N[5]2O)(CC[6a]CH)(H)	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	108.6010	4.833	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:1:	4:4:4:	C-3:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:S-4:C-4:	C(CCH)2(NCS)(H)	C(CC[6a]H)(CCHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCH)2(NCS)(H)	C(CC[6a]H)(CCHN)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	110.8180	0.000	1	110.8180	0.000	1	110.8180	0.000	1	110.8180	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:2:	3:4:4:	C-3:N-3:C-3:H-1:	C[6a]-3:C-4:C-2:	C[6a]-3:C-4:C-4:	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	N(C[6a]C[6a]2)(CCCH)(CH3)	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:2:	4:4:1:	C-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-2:	S-4:C-4:H-1:	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	N(SC[6a]OO)(CCCH)(H)	107.6250	0.000	1	107.6250	0.000	1	107.6250	0.000	1	107.6250	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:3:	3:4:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	114.1015	0.012	2	114.1015	0.000	2	114.1015	0.000	2	114.1015	0.000	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:3:	4:4:1:	C-3:C-3:N-3:H-1:	S-3:C-4:C-3:	S-4:C-4:H-1:	C(CCS)(COO)(NHS)(H)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	C(SC[5x3,5x5,20x6]Co)(CCHN)(COO)	N(SC[6a]OO)(CCCH)(H)	112.3270	0.000	1	112.3270	0.000	1	112.3270	0.000	1	112.3270	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	3:4:3:	4:4:2:	C[6a]-3:C-3:N-3:H-1:	C[6a]-3:C-4:C-3:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	N(CC[6a]CH)(CC3)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CC[6a]C)	N(CC[6a]CH)(CC3)(OB)	114.8535	0.149	2	114.8535	0.022	2	114.8535	0.022	2	114.8535	0.022	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:1:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(O)2	N(CC[6a]CH)(CC[6a]3)(H)	112.0145	0.674	2	112.0145	0.454	2	112.0145	0.454	2	112.0145	0.454	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:1:1:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:C-4:C-4:	C(CHH)(COO)(NCC)(H)	C(CCHN)(H)2	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	C(CCHN)(H)2	N(CCCH)(CCHH)2	114.5700	0.000	1	114.5700	0.000	1	114.5700	0.000	1	114.5700	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	3:4:4:	C[6a]-3:N-3:C-3:H-1:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	C(CC[6a]HN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	113.1420	0.000	1	113.1420	0.000	1	113.1420	0.000	1	113.1420	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-3:H-1:	C(CCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(CCCH)(SCO)(H)	108.7150	0.000	1	108.7150	0.000	1	108.7150	0.000	1	109.0807	2.249	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[5a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C(CC[5a]HN)(OC)(O)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C(CC[5a]HN)(OC)(O)	N(CC[5a]CH)(SCO)(H)	110.6950	0.000	1	110.6950	0.000	1	110.6950	0.000	1	109.0807	2.249	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(COO)(NHN)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(NCH)(H)	108.4565	1.797	2	108.4565	3.228	2	108.4565	3.228	2	109.0807	2.249	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCC)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	110.9110	0.000	1	110.9110	0.000	1	110.1855	1.053	2	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCS)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	109.4600	0.000	1	109.4600	0.000	1	110.1855	1.053	2	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C-3:N-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(COO)(NCH)2(H)	C(CHNN)(OC)(O)	N(CC[6a]CH)(CCHN)(H)	C(COO)(NCH)2(H)	C(CHNN)(OC)(O)	N(CC[6a]CH)(CCHN)(H)	109.3670	0.000	1	109.3670	0.000	1	109.3670	0.000	1	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(C[6]C[6]2)(COO)(NHS)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2)(COO)(NHS)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(SCOO)(H)	109.3000	0.000	1	109.3000	0.000	1	109.3000	0.000	1	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-2:H-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CC)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	111.7240	0.000	1	111.7240	0.000	1	111.7240	0.000	1	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(CCHN)(H)	114.6310	0.000	1	114.6310	0.000	1	113.7815	1.443	2	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(CC[6a]HH)(H)	112.9320	0.000	1	112.9320	0.000	1	113.7815	1.443	2	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OC)(O)	N(CC[6a]CH)(SC[6a]OO)(H)	109.2340	0.000	1	109.2340	0.000	1	110.0463	0.518	3	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OH)(O)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	C(CC[6a]HN)(OH)(O)	N(CC[6a]CH)(SC[6a]OO)(H)	110.4525	0.214	2	110.4525	0.046	2	110.0463	0.518	3	110.8464	3.212	10	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:C-4:	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	112.0995	1.392	2	112.0995	1.938	2	113.2157	3.672	6	113.2157	3.672	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:1:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:C-4:	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	C(CCHN)(OC)(O)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	113.7738	2.056	4	113.7738	4.229	4	113.2157	3.672	6	113.2157	3.672	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:2:3:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:N-2:N-3:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C(CC[6a]HN)(NC[6a])(NCH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	C(CC[6a]HN)(NC[6a])(NCH)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	110.3770	0.000	1	110.3770	0.000	1	110.3770	0.000	1	110.3770	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	3:3:4:	C-3:N-3:C-3:F-1:	C-4:N-3:O-1:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(CCFN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	C(CC[6a]O)(NC[6a]C)(CNO)(F)	C(CCFN)(NCH)(O)	N(C[6a]C[6a]2)(CC[6a]O)(CCCF)	110.3480	0.000	1	110.3480	0.000	1	110.3480	0.000	1	110.3480	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-3:H-1:	N[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	C(CC[6a]HN)(CHH)(H)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CNO)(NHN)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	C(CC[6a]HN)(NHH)(O)	N(CC[6a]CH)(NCH)(H)	110.7030	0.000	1	110.7030	0.000	1	110.7030	0.000	1	109.6920	2.044	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CNO)(NHS)(H)	C(CC[6a]HN)(NCC)(O)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	C(CC[6a]HN)(NCC)(O)	N(CC[6a]CH)(SC[6a]O)(H)	108.6810	0.000	1	108.6810	0.000	1	108.6810	0.000	1	109.6920	2.044	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:Cl-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(CC[6a]HN)(CC[6a]H)(Cl)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	C(CC[6a]HN)(CC[6a]H)(Cl)	N(CC[6a]CH)(CCHH)(H)	115.7280	0.000	1	115.7280	0.000	1	115.7280	0.000	1	111.6220	12.061	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:H-1:	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(CCCH)(H)	111.5825	4.011	2	111.5825	16.091	2	111.5825	16.091	2	111.6220	12.061	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CHP)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	C(CC[6a]HN)(CHP)(H)	N(CC[6a]CH)(SC[6a]OO)(H)	111.9550	0.000	1	111.9550	0.000	1	111.9550	0.000	1	111.6220	12.061	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	C(CC[6a]HN)(NC[6]H)(O)	N(CC[6a]CH)2(H)	110.1687	4.060	3	110.1687	16.484	3	110.1687	16.484	3	111.6220	12.061	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:S-4:C-4:	C(CCH)2(NCS)(H)	C(CCHN)(CHH)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCH)2(NCS)(H)	C(CCHN)(CHH)(H)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	109.7370	0.000	1	109.7370	0.000	1	109.7370	0.000	1	111.3178	2.496	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:S-4:C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	C(CC[6a]HN)(CCC)(H)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	110.7710	0.000	1	110.7710	0.000	1	110.7710	0.000	1	111.3178	2.496	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:4:	N[5]-3:C-3:N-3:H-1:	C-4:C-3:Cl-1:	C-4:S-4:C-4:	C(N[5]C[5]2)(CClC)(NCS)(H)	C(CN[5]HN)(CHH)(Cl)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(N[5]C[5]2)(CClC)(NCS)(H)	C(CN[5]HN)(CHH)(Cl)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	113.4830	0.000	1	113.4830	0.000	1	113.4830	0.000	1	111.3178	2.496	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:1:	4:4:4:	N[5a]-3:C-3:N-3:H-1:	C-4:C-3:I-1:	C-4:C-4:S-4:	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(CN[5a]HN)(CHH)(I)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	C(CN[5a]HN)(CHH)(I)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	111.2800	0.000	1	111.2800	0.000	1	111.2800	0.000	1	111.3178	2.496	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:2:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:C-3:N-2:	C-4:C-3:H-1:	C(CCH)(CCN)(NCH)(H)	C(CCHN)(COO)(NN)	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	C(CCHN)(COO)(NN)	N(CCCH)(CCO)(H)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	110.1060	1.286	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:2:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:O-2:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CC[6a]HN)(CCH)(OC)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	C(CC[6a]HN)(CCH)(OC)	N(CC[6a]CH)(SC[6a]O)(H)	109.3040	0.000	1	109.3040	0.000	1	109.3040	0.000	1	110.1060	1.286	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:2:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-2:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]2)(CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]2)(CN)	N(CC[6a]CH)(SC[6a]OO)(H)	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	111.1610	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:2:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:N-2:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(CC[6a]HN)(COO)(NN)	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	C(CC[6a]HN)(COO)(NN)	N(CC[6a]CH)(CC[6a]HH)(NCH)	111.6350	0.000	1	111.6350	0.000	1	111.6350	0.000	1	111.6350	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:3:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]H)(CCO)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]H)(CCO)	N(CC[6a]CH)(SCO)(H)	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	109.5090	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCH)(CCO)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCH)(CCO)	N(CC[6a]CH)(SC[6a]OO)(H)	112.4130	0.000	1	112.4130	0.000	1	112.8420	0.439	3	112.8420	0.439	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCO)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CCO)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	113.6050	0.000	1	113.6050	0.000	1	112.8420	0.439	3	112.8420	0.439	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(CCH)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CC[6a]O)(CCH)	N(CC[6a]CH)(SC[6a]OO)(H)	112.5080	0.000	1	112.5080	0.000	1	112.8420	0.439	3	112.8420	0.439	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:3:3:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:C-3:C-3:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CC[6a]HN)(CHH)(COO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	C(CC[6a]HN)(CHH)(COO)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	110.6850	0.000	1	110.6850	0.000	1	110.6850	0.000	1	110.6850	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:4:1:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:C-4:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	C(CC[6a]HN)(CH3)(O)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	107.5280	0.000	1	107.5280	0.000	1	107.5280	0.000	1	107.5280	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:4:3:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCC)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCC)	N(CC[6a]CH)(SCO)(H)	110.9935	0.185	2	110.9935	0.034	2	110.9935	0.034	2	110.9935	0.034	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:4:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCH)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CCH)	N(CC[6a]CH)(SC[6a]OO)(H)	111.9780	1.401	2	111.9780	1.964	2	112.7037	2.562	3	112.7037	2.562	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:4:3:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:C-4:C-3:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	C(CC[6a]HN)(CH3)(CHH)	N(CC[6a]CH)(SC[6a]OO)(H)	114.1550	0.000	1	114.1550	0.000	1	112.7037	2.562	3	112.7037	2.562	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:1:	4:4:4:	4:4:1:	C-3:C-3:N-3:H-1:	C-4:C-4:C-4:	S-4:C-4:H-1:	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	C(CC[6a]HH)(CCHN)(CH3)	N(SC[6a]OO)(CCCH)(H)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:2:	4:2:1:	4:3:2:	C[5a]-3:C-3:N-3:O-2:	C-4:O-2:O-1:	C-4:C-3:O-2:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C(CC[5a]NO)(OC)(O)	N(CC[5a]CO)(CCO)(OC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C(CC[5a]NO)(OC)(O)	N(CC[5a]CO)(CCO)(OC)	105.5180	0.000	1	105.5180	0.000	1	105.5180	0.000	1	105.5180	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:2:	4:3:1:	4:4:4:	C[6a]-3:C-3:N-3:C-2:	C-4:C-3:Cl-1:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C(CC[6a]CN)(CClH)(Cl)	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]2)(CClC)(NCC)(CN)	C(CC[6a]CN)(CClH)(Cl)	N(CC[6a]CC)(CH3)2	110.6320	0.000	1	110.6320	0.000	1	110.6320	0.000	1	110.6320	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:3:3:	4:2:1:	4:4:1:	C[6a]-3:C[6a]-3:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)2(COO)(NCH)	C(CC[6a]2N)(OC)(O)	N(CC[6a]2C)(CH3)(H)	C(C[6a]C[6a]2)2(COO)(NCH)	C(CC[6a]2N)(OC)(O)	N(CC[6a]2C)(CH3)(H)	109.0980	0.300	2	109.0980	0.090	2	109.0980	0.090	2	109.0980	0.090	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:4:1:	3:4:1:	3:4:2:	C-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(OH)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CCCH)(OH)	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:4:1:	3:4:1:	3:4:4:	C-3:N-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C[6a]-3:C-4:C-4:	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	110.3790	0.000	1	110.3790	0.000	1	110.3790	0.000	1	110.3790	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:4:3:	4:2:2:	3:4:2:	C[6a]-3:N-3:C-4:C-3:	C-4:N-2:O-2:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C(CC[6a]CN)(NS)(OC)	N(C[6a]C[6a]2)(CC[6a]CC)(OH)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	C(CC[6a]CN)(NS)(OC)	N(C[6a]C[6a]2)(CC[6a]CC)(OH)	104.6830	0.000	1	104.6830	0.000	1	104.6830	0.000	1	104.6830	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:3:4:3:	4:4:1:	3:4:4:	C[6a]-3:N-3:C-4:C-3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CC[6a]CN)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CHHN)(CCO)	C(CC[6a]CN)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]HH)	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	109.6390	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-3:C-4:H-1:	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CC[5]O)(CCCH)(H)	107.4450	0.000	1	107.4450	0.000	1	107.4450	0.000	1	110.9540	12.597	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	110.8750	0.000	1	110.8750	0.000	1	112.7085	6.723	2	110.9540	12.597	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	C(CC[6a]H)(CCHN)(H)	N(C[6a]C[6a]2)(CCCH)(H)	114.5420	0.000	1	114.5420	0.000	1	112.7085	6.723	2	110.9540	12.597	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:2:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:O-2:H-1:	C(CN[5]O)(CCCH)(NHO)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	C(N[5]C[5,5,6]S[5])(CCHN)(O)	N(CCCH)(OC)(H)	111.9210	0.000	1	111.9210	0.000	1	111.9210	0.000	1	111.9210	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(CNS)(H)	104.3550	0.000	1	104.3550	0.000	1	108.9262	12.387	6	108.9262	12.387	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.7920	0.000	1	109.7920	0.000	1	108.9262	12.387	6	108.9262	12.387	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:3:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-3:H-1:	C(CN[5]O)(CHHN)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	C(N[5]C[5]2)(CCHN)(O)	N(CCCH)(COO)(H)	109.8525	3.505	4	109.8525	12.286	4	108.9262	12.387	6	108.9262	12.387	6	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:H-1:	C(CC[6a]O)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	110.9260	0.000	1	110.9260	0.000	1	109.6410	3.302	2	111.5395	6.584	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:H-1:	C(CC[6a]O)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCHH)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	108.3560	0.000	1	108.3560	0.000	1	109.6410	3.302	2	111.5395	6.584	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:N-3:H-1:	N[5]-3:C-4:O-1:	C-4:C-4:H-1:	C(CN[5]O)(CCHH)(NCH)(H)	C(N[5]C[5,6a]N[5])(CCHN)(O)	N(CC[6a]3)(CCCH)(H)	C(CN[5]O)(CCHH)(NCH)(H)	C(N[5]C[5,6a]N[5])(CCHN)(O)	N(CC[6a]3)(CCCH)(H)	112.4300	0.000	1	112.4300	0.000	1	112.4300	0.000	1	111.5395	6.584	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:1:	4:4:1:	C-3:C-4:N-3:H-1:	N[5a]-3:C-4:O-1:	C-4:C-4:H-1:	C(CN[5a]O)(CHHO)(NCH)(H)	C(N[5a]C[5a]2)(CCHN)(O)	N(CC[6a]3)(CCCH)(H)	C(CN[5a]O)(CHHO)(NCH)(H)	C(N[5a]C[5a]2)(CCHN)(O)	N(CC[6a]3)(CCCH)(H)	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	111.5395	6.584	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	3:4:2:	4:4:4:	C-3:C-4:N-3:H-1:	C[6a]-3:C-4:C-2:	S-4:S-4:C-4:	C(CC[6a]C)(CH3)(NSS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	N(SC[6a]OO)2(CCCH)	C(CC[6a]C)(CH3)(NSS)(H)	C(C[6a]C[6a]2)(CCHN)(CC)	N(SC[6a]OO)2(CCCH)	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:1:1:	4:4:1:	N-3:C-4:C-3:H-1:	C-4:O-1:O-1:	C[4]-4:C-4:H-1:	C(NC[4]H)(CCCH)(COO)(H)	C(CCHN)(O)2	N(C[4]C[4]2C)(CCCH)(H)	C(NC[4]H)(CCCH)(COO)(H)	C(CCHN)(O)2	N(C[4]C[4]2C)(CCCH)(H)	112.9488	0.859	4	112.9488	0.737	4	112.9488	0.737	4	112.9488	0.737	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:2:1:	4:4:1:	N-3:C-4:C-3:H-1:	C-4:O-2:O-1:	C[6]-4:C-4:H-1:	C(NC[6]H)(CHHN)(COO)(H)	C(CCHN)(OC)(O)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CHHN)(COO)(H)	C(CCHN)(OC)(O)	N(C[6]C[6]2H)(CCCH)(H)	108.2190	0.000	1	108.2190	0.000	1	108.2190	0.000	1	108.2190	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	109.0380	0.000	1	109.0380	0.000	1	112.1827	9.357	3	112.1827	9.357	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	112.3620	0.000	1	112.3620	0.000	1	112.1827	9.357	3	112.1827	9.357	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:3:1:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-3:H-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	C(CCHN)(CHH)(H)	N(C[6a]C[6a]2)(CCCH)(H)	115.1480	0.000	1	115.1480	0.000	1	112.1827	9.357	3	112.1827	9.357	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:4:1:	4:4:4:	C-3:C-4:N-3:H-1:	C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(CC[6]H)(CHHO)(NCC)(H)	C(C[6]C[6]2H)(CCHN)(H)	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6]H)(CHHO)(NCC)(H)	C(C[6]C[6]2H)(CCHN)(H)	N(CC[6a]HH)(CCCH)(CH3)	111.2950	0.000	2	111.2950	0.000	2	111.2950	0.000	2	111.2950	0.000	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:1:	4:4:3:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:C-4:C-3:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCHN)(CH3)(CHH)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHN)(CCC)(H)	C(CCHN)(CH3)(CHH)	N(C[6a]C[6a]2)(CCCH)(H)	113.1360	0.000	1	113.1360	0.000	1	113.1360	0.000	1	113.1360	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:2:	4:2:1:	3:4:1:	N-3:C-4:C-3:C-2:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CF3)(COO)(CC)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CF3)(COO)(CC)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC3)(H)	106.4820	0.000	1	106.4820	0.000	1	106.4820	0.000	1	106.4820	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	3:4:1:	4:4:1:	C[6a]-3:C-4:C-3:N-3:	N[5]-3:C-4:O-1:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(N[5]C[5]2)(CC[6a]CN)(O)	N(CC[6a]CC)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CN[5]O)(NCH)	C(N[5]C[5]2)(CC[6a]CN)(O)	N(CC[6a]CC)(CH3)(H)	107.6210	0.000	1	107.6210	0.000	1	107.6210	0.000	1	107.6210	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	3:4:1:	C[6a]-3:C-4:N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	109.4950	0.000	1	109.4950	0.000	1	109.7340	0.114	2	109.7340	0.114	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	3:4:1:	C[6a]-3:C-4:N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[6a]H)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(H)	109.9730	0.000	1	109.9730	0.000	1	109.7340	0.114	2	109.7340	0.114	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	3:4:4:	C[6a]-3:C-4:N-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(COO)	C(CC[6a]CN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]CC)(CCHH)	107.6900	0.000	1	107.6900	0.000	1	107.6900	0.000	1	108.8660	2.766	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	3:4:4:	N-3:C-4:C-3:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	110.0420	0.000	1	110.0420	0.000	1	110.0420	0.000	1	108.8660	2.766	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	4:1:1:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(COO)(NHH)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(H)2	111.8340	0.000	1	111.8340	0.000	1	111.8340	0.000	1	111.8340	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	4:4:1:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(PO3)(H)	C(C[6a]C[6a]2)(CCHN)(COO)(NHP)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(PO3)(H)	103.3950	0.000	1	103.3950	0.000	1	103.3950	0.000	1	103.3950	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	4:4:4:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CC[6a]CN)(OC[6])(O)	N(CC[6a]CC)(CH3)2	C(C[6a]C[6a]2)(CCHH)(COO)(NCC)	C(CC[6a]CN)(OC[6])(O)	N(CC[6a]CC)(CH3)2	106.0680	0.000	1	106.0680	0.000	1	107.2210	2.659	2	107.2210	2.659	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:2:1:	4:4:4:	C[6a]-3:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHN)(COO)(NCC)	C(CC[6a]CN)(OC)(O)	N(CC[6a]CC)(CC[6a]HH)2	108.3740	0.000	1	108.3740	0.000	1	107.2210	2.659	2	107.2210	2.659	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:3:3:	4:4:1:	3:4:4:	N-3:C-4:C-3:C-3:	C-4:C-4:O-1:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(NC[6a]C)(CHHN)(CCO)(COO)	C(CCCN)(CH3)(O)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	108.5690	0.000	1	108.5690	0.000	1	108.5690	0.000	1	108.5690	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:4:3:	3:4:1:	3:4:1:	N-3:C-4:C-4:C-3:	N-3:C-4:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(NC[6]H)(CCCN)(O)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CCHH)(CH3)(CNO)	C(NC[6]H)(CCCN)(O)	N(C[6a]C[6a]2)(CC3)(H)	108.9580	0.000	1	108.9580	0.000	1	108.9580	0.000	1	108.9580	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:4:3:	3:4:1:	4:2:1:	C-3:C-4:C-4:N-3:	C[6a]-3:C-4:O-1:	C-4:O-2:H-1:	C(CC[6a]O)(CH3)2(NHO)	C(C[6a]C[6a]2)(CCCN)(O)	N(CC3)(OH)(H)	C(CC[6a]O)(CH3)2(NHO)	C(C[6a]C[6a]2)(CCCN)(O)	N(CC3)(OH)(H)	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:4:3:	3:4:3:	3:4:4:	N-3:C-4:C-4:C-3:	C-3:C-4:C-3:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CH3)2(CCC)	C(CC[6a]H)(CCCN)(CCH)	N(C[6a]C[6a]2)(SCOO)(CC3)	C(NC[6a]S)(CH3)2(CCC)	C(CC[6a]H)(CCCN)(CCH)	N(C[6a]C[6a]2)(SCOO)(CC3)	108.6185	0.025	2	108.6185	0.001	2	108.6185	0.001	2	108.6185	0.001	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	3:4:4:3:	4:4:1:	3:4:1:	N-3:C-4:C-4:C-3:	C-4:C-4:O-1:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(CCO)	C(CCCN)(CH3)(O)	N(C[6a]C[6a]2)(CC3)(H)	C(NC[6a]H)(CH3)2(CCO)	C(CCCN)(CH3)(O)	N(C[6a]C[6a]2)(CC3)(H)	108.0720	0.486	2	108.0720	0.237	2	108.0720	0.237	2	108.0720	0.237	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	2:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	C(OC[5])(CCHN)(O)	N(CCCH)(COO)(H)	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	109.1430	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	2:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	N-2:C-4:O-1:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	C(NC[6])(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	C(NC[6])(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	112.7660	0.000	1	112.7660	0.000	1	112.7660	0.000	1	112.7660	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	2:4:1:	4:4:4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(CCCH)(COO)(NCC)(H)	C(OC[6])(CCHN)(O)	N(CCCH)(CH3)2	C(CCCH)(COO)(NCC)(H)	C(OC[6])(CCHN)(O)	N(CCCH)(CH3)2	110.6690	0.000	2	110.6690	0.000	2	108.9943	8.414	3	108.9943	8.414	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	2:4:1:	4:4:4:	C-4:C-3:N-3:H-1:	O-2:C-4:O-1:	C-4:C-4:C-4:	C(CH3)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	N(CCCH)(CCHH)2	C(CH3)(COO)(NCC)(H)	C(OGa[5])(CCHN)(O)	N(CCCH)(CCHH)2	105.6450	0.000	1	105.6450	0.000	1	108.9943	8.414	3	108.9943	8.414	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-3:C-4:H-1:	C(CH3)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CC[6a]O)(CCCH)(H)	112.6180	0.000	1	112.6180	0.000	1	112.6180	0.000	1	112.6180	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:H-1:H-1:	C(CCCH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(H)2	111.2600	1.532	2	111.2600	2.346	2	111.6638	0.910	15	111.3394	2.532	16	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:H-1:H-1:	C(CC[6a]HH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(H)2	111.6906	0.945	12	111.6906	0.893	12	111.6638	0.910	15	111.3394	2.532	16	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:H-1:H-1:	C(CH3)(CNO)(NHH)(H)	C(NC[5,6]H)(CCHN)(O)	N(CCCH)(H)2	C(CH3)(CNO)(NHH)(H)	C(NC[5,6]H)(CCHN)(O)	N(CCCH)(H)2	112.1500	0.000	1	112.1500	0.000	1	111.6638	0.910	15	111.3394	2.532	16	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:1:1:	C-4:C-3:N-3:H-1:	N[5,6]-3:C-4:O-1:	C-4:H-1:H-1:	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C(N[5,6]C[5,6]2)(CCHN)(O)	N(CCCH)(H)2	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	C(N[5,6]C[5,6]2)(CCHN)(O)	N(CCCH)(H)2	106.4740	0.000	1	106.4740	0.000	1	106.4740	0.000	1	111.3394	2.532	16	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:N-3:H-1:	C(CH3)(CCH)(NHN)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(NCH)(H)	C(CH3)(CCH)(NHN)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(NCH)(H)	108.3740	0.000	1	108.3740	0.000	1	108.3740	0.000	1	109.4193	0.868	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:S-3:H-1:	C(CC3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(SCO)(H)	C(CC3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(SCO)(H)	109.7230	0.000	1	109.7230	0.000	1	109.9420	0.096	2	109.4193	0.868	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:S-3:H-1:	C(CF3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(SCO)(H)	C(CF3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(SCO)(H)	110.1610	0.000	1	110.1610	0.000	1	109.9420	0.096	2	109.4193	0.868	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)2(H)	C(CCHH)(CCH)(NCH)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)2(H)	110.6720	0.000	1	110.6720	0.000	1	110.6720	0.000	1	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	S-4:C-4:H-1:	C(CBr3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(SC[6a]OO)(CCCH)(H)	C(CBr3)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(SC[6a]OO)(CCCH)(H)	111.9430	0.000	1	111.9430	0.000	1	111.9003	2.600	3	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	S-4:C-4:H-1:	C(CCHH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(SC[6a]OO)(CCCH)(H)	110.2670	0.000	1	110.2670	0.000	1	111.9003	2.600	3	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	S-4:C-4:H-1:	C(CClCH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CCH)(NHS)(H)	C(CC[6a]H)(CCHN)(H)	N(SC[6a]OO)(CCCH)(H)	113.4910	0.000	1	113.4910	0.000	1	111.9003	2.600	3	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	C[6a]-3:C-4:O-1:	S-4:C-4:H-1:	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	C(C[6a]C[6a]2)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	111.8030	0.000	1	111.8030	0.000	1	111.8030	0.000	1	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]C)(CCHN)(O)	N(CC[5a]C[6a]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(NC[5a]C)(CCHN)(O)	N(CC[5a]C[6a]H)(CCCH)(H)	108.2750	0.000	1	108.2750	0.000	1	109.8137	2.653	16	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(NC[6]H)(CCHN)(O)	N(CC[6a]CH)(CCCH)(H)	109.9163	1.631	15	109.9163	2.662	15	109.8137	2.653	16	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:1:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	C(NC[6]H)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	C(NC[6]H)(CCHN)(O)	N(SC[6a]OO)(CCCH)(H)	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	110.2467	2.800	22	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:S-3:	C(CCCH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(SCO)	C(CCCH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(SCO)	111.8440	0.000	1	111.8440	0.000	1	113.7815	7.508	2	113.7815	7.508	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:3:	C-4:C-3:N-3:H-1:	N-3:C-4:O-1:	C-4:C-4:S-3:	C(CC[6a]HH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(SCO)	C(CC[6a]HH)(CNO)(NCS)(H)	C(NC[6a]H)(CCHN)(O)	N(CCCH)(CH3)(SCO)	115.7190	0.000	1	115.7190	0.000	1	113.7815	7.508	2	113.7815	7.508	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-4:C-4:	C(CCHH)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	N(CC[6a]HH)2(CCCH)	112.4350	0.000	1	112.4350	0.000	1	113.6900	3.150	2	113.6900	3.150	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	3:4:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-3:C-4:H-1:	C-4:C-4:C-4:	C(CCHN)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCHH)2	C(CCHN)(CCH)(NCC)(H)	C(CC[6a]H)(CCHN)(H)	N(CCCH)(CCHH)2	114.9450	0.000	1	114.9450	0.000	1	113.6900	3.150	2	113.6900	3.150	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:H-1:H-1:	C(CCHH)(COO)(NHH)(H)	C(CCHN)(O)2	N(CCCH)(H)2	C(CCHH)(COO)(NHH)(H)	C(CCHN)(O)2	N(CCCH)(H)2	114.0870	0.000	1	114.0870	0.000	1	114.0870	0.000	1	114.0870	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CCCH)(CCO)(H)	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	C-4:C-4:H-1:	C(CCHH)(CHH)(NCH)(H)	C(CCHN)(H)2	N(CCCH)(CCHH)(H)	C(CCHH)(CHH)(NCH)(H)	C(CCHN)(H)2	N(CCCH)(CCHH)(H)	113.4300	0.000	1	113.4300	0.000	1	113.4300	0.000	1	113.2957	3.904	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	111.9650	0.000	1	111.9650	0.000	1	113.4807	4.295	10	113.2957	3.904	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	111.7650	0.813	2	111.7650	0.661	2	113.4807	4.295	10	113.2957	3.904	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	115.0623	0.157	4	115.0623	0.025	4	113.4807	4.295	10	113.2957	3.904	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	C-4:C-4:H-1:	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	C(CCHN)(O)2	N(CC[6a]3)(CCCH)(H)	113.0210	3.090	3	113.0210	9.547	3	113.4807	4.295	10	113.2957	3.904	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-1:O-1:	S-4:C-4:H-1:	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(O)2	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(O)2	N(SC[6a]OO)(CCCH)(H)	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	113.2957	3.904	12	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:1:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:H-1:H-1:	P-4:C-4:C-4:	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)2	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	C(CCHN)(H)2	N(PCrOO)(CCCH)2	113.4570	0.000	1	113.4570	0.000	1	113.4570	0.000	1	113.4570	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CC[6a]O)(CCCH)(H)	112.3600	0.000	2	112.3600	0.000	2	112.3600	0.000	2	112.3600	0.000	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	3:4:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-3:C-4:N-3:	C(CC3)(COO)(NCN)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(NCH)	C(CC3)(COO)(NCN)(H)	C(CCHN)(OC)(O)	N(CC[6a]O)(CCCH)(NCH)	110.1200	0.359	2	110.1200	0.129	2	110.1200	0.129	2	110.1200	0.129	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:H-1:H-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	N(CCCH)(H)2	108.5370	0.000	1	108.5370	0.000	1	109.6590	2.518	2	111.2839	6.246	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:H-1:H-1:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	N(CCCH)(H)2	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NC)(O)	N(CCCH)(H)2	110.7810	0.000	1	110.7810	0.000	1	109.6590	2.518	2	111.2839	6.246	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[6a]2H)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	C(CC[6a]2H)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	110.4700	0.000	1	110.4700	0.000	1	111.8255	6.832	6	111.2839	6.246	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[6a]CO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	C(CC[6a]CO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	107.0670	0.000	1	107.0670	0.000	1	111.8255	6.832	6	111.2839	6.246	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[6a]HH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	C(CC[6a]HH)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	113.1880	0.050	3	113.1880	0.003	3	111.8255	6.832	6	111.2839	6.246	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[6a]HO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	C(CC[6a]HO)(COO)(NHH)(H)	C(CCHN)(OC)(O)	N(CCCH)(H)2	113.8520	0.000	1	113.8520	0.000	1	111.8255	6.832	6	111.2839	6.246	8	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-2:H-1:	C-4:S-3:H-1:	C(CC3)(CHN)(NHS)(H)	C(CCHN)(NS)(H)	N(CCCH)(SCO)(H)	C(CC3)(CHN)(NHS)(H)	C(CCHN)(NS)(H)	N(CCCH)(SCO)(H)	110.3130	0.385	2	110.3130	0.148	2	110.3130	0.148	2	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)(H)	110.5330	0.000	1	110.5330	0.000	1	110.4815	1.542	4	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(COO)(H)	109.9700	0.000	1	109.9700	0.000	1	110.4815	1.542	4	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CNO)(H)	112.1700	0.000	1	112.1700	0.000	1	110.4815	1.542	4	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCO)(H)	109.2530	0.000	1	109.2530	0.000	1	110.4815	1.542	4	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:N-3:H-1:	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	107.8910	0.000	1	107.8910	0.000	1	109.8690	7.825	2	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:N-3:H-1:	C(CC[6a]ClH)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	C(CCHN)(OC)(O)	N(CCCH)(NCH)(H)	111.8470	0.000	1	111.8470	0.000	1	109.8690	7.825	2	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-3:H-1:	C(CC3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCO)(H)	C(CC3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCO)(H)	109.8120	1.023	3	109.8120	1.046	3	109.8120	1.046	3	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C(CC[6]HN)(OC)(O)	N(CC[6]CH)(CNO)(H)	110.0790	0.529	2	110.0790	0.280	2	110.0790	0.280	2	110.1449	1.331	13	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-3:C-3:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)2	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(COO)2	111.8530	0.000	1	111.8530	0.000	1	111.8530	0.000	1	111.8530	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-2:O-1:	C-4:C-4:H-1:	C(CC[5a]CC)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CH3)(H)	C(CC[5a]CC)(CNO)(NCH)(H)	C(CCHN)(NC)(O)	N(CCCH)(CH3)(H)	109.1170	0.000	1	109.1170	0.000	1	109.1170	0.000	1	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCHH)(H)	C(CCCH)(COO)(NCH)(H)	C(CCHN)(OH)(O)	N(CCCH)(CCHH)(H)	108.6270	0.000	1	108.6270	0.000	1	111.6704	5.611	7	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCHH)(H)	112.3650	0.000	1	112.3650	0.000	1	111.6704	5.611	7	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CCCH)(H)	109.7525	0.651	2	109.7525	0.424	2	111.6704	5.611	7	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]HH)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[5]HH)(CCCH)(H)	113.7285	1.841	2	113.7285	3.388	2	111.6704	5.611	7	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	C(CCHN)(OC)(O)	N(CC[6a]3)(CCCH)(H)	113.7390	0.000	1	113.7390	0.000	1	111.6704	5.611	7	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:P-4:H-1:	C(CH3)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(CCCH)(PO3)(H)	113.3105	3.225	2	113.3105	10.401	2	113.3105	10.401	2	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCOO)(H)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCOO)(H)	111.0333	1.602	3	111.0333	2.568	3	112.2780	7.909	4	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:H-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCOO)(H)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(CCCH)(SCOO)(H)	116.0120	0.000	1	116.0120	0.000	1	112.2780	7.909	4	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	P-4:C-4:H-1:	C(CCHH)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	C(CCHN)(OC)(O)	N(PRhOO)(CCCH)(H)	113.0510	0.000	1	113.0510	0.000	1	113.0510	0.000	1	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	110.9820	1.202	6	110.9820	1.444	6	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCCO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	110.4195	1.233	4	110.4195	1.521	4	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	109.7455	1.399	2	109.7455	1.958	2	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	111.3208	3.230	11	111.3208	10.433	11	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	115.0220	0.000	2	115.0220	0.000	2	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	110.4460	0.000	1	110.4460	0.000	1	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CC[5]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[5]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	109.3090	0.000	1	109.3090	0.000	1	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CC[5a]CH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]CH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	113.2910	0.000	1	113.2910	0.000	1	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CC[5a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	110.8660	0.000	1	110.8660	0.000	1	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	111.5200	3.411	2	111.5200	11.635	2	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	110.9377	2.358	3	110.9377	5.561	3	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CH3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(H)	109.2630	4.171	2	109.2630	17.393	2	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CH3)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	C(CCHN)(OH)(O)	N(SC[6a]OO)(CCCH)(H)	112.0678	1.724	4	112.0678	2.972	4	111.2049	5.718	40	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:1:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	N(CC[6a]2H)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C(CC[5]HN)(OC)(O)	N(CC[6a]2H)(CC[5]CH)(H)	115.9830	0.000	1	115.9830	0.000	1	115.9830	0.000	1	111.4959	6.030	56	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CCCO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)2(CCCH)	C(CCCO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)2(CCCH)	112.5330	0.000	1	112.5330	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	C(CCHH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	113.5745	0.285	2	113.5745	0.081	2	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]CH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CH3)2	C(CC[6a]CH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CH3)2	111.7980	0.257	3	111.7980	0.066	3	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]FH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	115.5397	0.336	4	115.5397	0.113	4	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]FH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)2(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)2(CCCH)	111.8090	0.000	1	111.8090	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)2(CCCH)	112.9695	2.060	4	112.9695	4.243	4	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	C(CC[6a]HH)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	112.2820	0.000	1	112.2820	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]HN)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HN)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	114.9020	0.000	1	114.9020	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]HO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)(CCCH)(CH3)	114.6510	0.000	1	114.6510	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CH3)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	C(CH3)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	110.0010	0.000	1	110.0010	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CH3)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CC[6a]HH)2(CCCH)	C(CH3)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CC[6a]HH)2(CCCH)	110.0280	0.000	1	110.0280	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CHHO)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	C(CHHO)(COO)(NCC)(H)	C(CCHN)(OH)(O)	N(CCCH)(CHHS)2	109.9565	0.383	2	109.9565	0.146	2	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CHHS)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CHHS)2	C(CHHS)(COO)(NCC)(H)	C(CCHN)(OC)(O)	N(CCCH)(CHHS)2	109.1280	0.000	1	109.1280	0.000	1	112.6881	4.629	23	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:S-4:	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(CCCH)(CCHH)(SCOO)	111.5360	0.000	1	111.5360	0.000	1	111.5360	0.000	1	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:S-4:C-4:	C(CCCH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCCH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	110.8840	0.000	1	110.8840	0.000	1	110.8840	0.000	1	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	P-4:P-4:C-4:	C(CH3)(COO)(NPP)(H)	C(CCHN)(OC)(O)	N(PC[6a]2O)2(CCCH)	C(CH3)(COO)(NPP)(H)	C(CCHN)(OC)(O)	N(PC[6a]2O)2(CCCH)	109.7640	0.000	1	109.7640	0.000	1	109.7640	0.000	1	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	C(CCHN)(OC)(O)	N(SC[6a]OO)(CCCH)(CCHH)	111.7950	0.709	4	111.7950	0.503	4	111.7950	0.503	4	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C-4:N-3:C-3:H-1:	C-4:O-2:O-1:	C[5]-4:S-4:C-4:	C(CC[5a]HH)(NC[5]S)(COO)(H)	C(CCHN)(OC)(O)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C(CC[5a]HH)(NC[5]S)(COO)(H)	C(CCHN)(OC)(O)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	111.9090	0.000	1	111.9090	0.000	1	111.9090	0.000	1	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:1:	4:4:4:	C[5]-4:C-3:N-3:H-1:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C(CC[5]HN)(OC)(O)	N(CC[6a]HH)2(CC[5]CH)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C(CC[5]HN)(OC)(O)	N(CC[6a]HH)2(CC[5]CH)	110.5600	0.000	1	110.5600	0.000	1	110.5600	0.000	1	112.3019	3.872	32	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:2:2:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:O-2:O-2:	P-4:C-4:H-1:	C(CCHH)(COO)(NHP)(H)	C(CCHN)(ORh)(OC)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	C(CCHN)(ORh)(OC)	N(PRhOO)(CCCH)(H)	109.3150	0.000	1	109.3150	0.000	1	109.3150	0.000	1	109.3150	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[3]O)(CCCH)(H)	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	109.8956	2.233	5	109.8956	4.987	5	111.4725	3.245	17	111.4725	3.245	17	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CC[5a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	C(CC[5a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	112.4060	0.000	1	112.4060	0.000	1	111.4725	3.245	17	111.4725	3.245	17	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CC[6a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	111.7635	0.295	6	111.7635	0.087	6	111.4725	3.245	17	111.4725	3.245	17	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	C(CH3)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	112.1055	1.730	4	112.1055	2.994	4	111.4725	3.245	17	111.4725	3.245	17	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CHHS)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	C(CHHS)(CNO)(NHH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(H)2	114.1450	0.000	1	114.1450	0.000	1	111.4725	3.245	17	111.4725	3.245	17	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CNO)(H)	105.9100	0.000	1	105.9100	0.000	1	110.7413	9.320	6	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	108.6530	0.000	1	108.6530	0.000	1	110.7413	9.320	6	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	110.2650	0.000	1	110.2650	0.000	1	110.7413	9.320	6	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	113.2030	0.000	1	113.2030	0.000	1	110.7413	9.320	6	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCO)(H)	113.6760	0.000	1	113.6760	0.000	1	110.7413	9.320	6	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)(COO)(H)	112.7410	0.000	1	112.7410	0.000	1	110.7413	9.320	6	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C(CC[5]HN)(CHH)(H)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C(CC[5]HN)(CHH)(H)	N(CC[5]CH)(SCO)(H)	110.2813	2.041	3	110.2813	4.165	3	110.2813	4.165	3	110.5880	6.919	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:H-1:	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCH)(NCH)(H)	C(CCHN)(CCH)(H)	N(CC[6a]HH)(CCCH)(H)	109.4240	0.000	1	109.4240	0.000	1	109.4240	0.000	1	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	S-4:C-4:H-1:	C(CBrCH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	N(SC[6a]OO)(CCCH)(H)	C(CBrCH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	N(SC[6a]OO)(CCCH)(H)	112.0750	0.000	1	112.0750	0.000	1	112.0570	0.001	2	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	S-4:C-4:H-1:	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	C(CCHN)(CCH)(H)	N(SC[6a]OO)(CCCH)(H)	112.0390	0.000	1	112.0390	0.000	1	112.0570	0.001	2	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]3)(CCCH)(H)	112.0540	0.000	1	112.0540	0.000	1	112.1735	2.342	15	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]HH)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]HH)(CCCH)(H)	111.5858	1.963	5	111.5858	3.853	5	112.1735	2.342	15	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CC[6a]HH)(CCCH)(H)	113.3445	0.834	2	113.3445	0.695	2	112.1735	2.342	15	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)2(H)	C(CC[6a]HH)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)2(H)	109.3740	0.000	1	109.3740	0.000	1	112.1735	2.342	15	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)2(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NCH)(O)	N(CCCH)2(H)	112.9153	0.572	4	112.9153	0.327	4	112.1735	2.342	15	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CC[6a]HH)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	C(CCHN)(NHH)(O)	N(CC[6a]HH)(CCCH)(H)	112.4480	1.010	2	112.4480	1.020	2	112.1735	2.342	15	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:S-4:H-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SNOO)(H)	111.9910	1.604	3	111.9910	2.574	3	110.0440	4.630	7	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:S-4:H-1:	C(CC[6a]HH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SCOO)(H)	108.9895	1.440	2	108.9895	2.075	2	110.0440	4.630	7	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:S-4:H-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SNOO)(H)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(CCCH)(SNOO)(H)	108.1780	0.020	2	108.1780	0.000	2	110.0440	4.630	7	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	109.0210	0.000	1	109.0210	0.000	1	110.0407	1.557	6	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)(H)	111.6500	0.000	1	111.6500	0.000	1	110.0407	1.557	6	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CCHH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)(H)	109.2870	0.000	1	109.2870	0.000	1	110.0407	1.557	6	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CC[6a]HH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	108.6240	0.000	1	108.6240	0.000	1	110.0407	1.557	6	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(H)	110.4240	0.000	1	110.4240	0.000	1	110.0407	1.557	6	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	C(CCHN)(NHN)(O)	N(SC[6a]OO)(CCCH)(H)	111.2380	0.000	1	111.2380	0.000	1	110.0407	1.557	6	111.1836	3.487	31	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:2:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:O-2:	C(CCCH)(CCH)(NCO)(H)	C(CCHN)(CCH)(H)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCH)(NCO)(H)	C(CCHN)(CCH)(H)	N(CC[6a]CH)(CCCH)(OH)	112.7840	0.000	1	112.7840	0.000	1	112.7840	0.000	1	112.7840	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NHH)(O)	N(CCCH)(CCHH)(NCH)	112.6900	0.013	2	112.6900	0.000	2	112.1630	0.833	3	112.1630	0.833	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:N-3:	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NHH)(O)	N(CC[6a]HH)(CCCH)(NCH)	C(CH3)(CNO)(NCN)(H)	C(CCHN)(NHH)(O)	N(CC[6a]HH)(CCCH)(NCH)	111.1090	0.000	1	111.1090	0.000	1	112.1630	0.833	3	112.1630	0.833	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCCH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	114.6400	1.963	3	114.6400	3.851	3	114.2162	11.085	6	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCHH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	N(CC[6a]HH)2(CCCH)	111.8490	4.897	2	111.8490	23.985	2	114.2162	11.085	6	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(CCHO)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCHO)(CCH)(NCC)(H)	C(CCHN)(CCH)(H)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	117.6790	0.000	1	117.6790	0.000	1	114.2162	11.085	6	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:C-3:O-1:	C-4:C-4:C-4:	C(CC[6a]HH)(CCO)(NCC)(H)	C(CCHN)(CCH)(O)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCO)(NCC)(H)	C(CCHN)(CCH)(O)	N(CC[6a]HH)2(CCCH)	108.3100	0.000	1	108.3100	0.000	1	108.3100	0.000	1	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CHHN)2	C(CCCH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CHHN)2	117.0343	2.001	3	117.0343	4.005	3	115.2587	9.237	14	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCHH)(CH3)	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CCHH)(CH3)	113.4795	0.388	2	113.4795	0.151	2	115.2587	9.237	14	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)2	C(CC[6a]CH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)2	112.7790	0.000	1	112.7790	0.000	1	115.2587	9.237	14	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CHHN)2	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CHHN)2	116.5624	2.303	5	116.5624	5.304	5	115.2587	9.237	14	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)2	C(CC[6a]HH)(CNO)(NCC)(H)	C(CCHN)(NCH)(O)	N(CCCH)(CH3)2	107.6110	0.000	1	107.6110	0.000	1	115.2587	9.237	14	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	C-4:C-4:C-4:	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CHHN)2	C(CH3)(CNO)(NCC)(H)	C(CCHN)(NCC)(O)	N(CCCH)(CHHN)2	116.1790	0.286	2	116.1790	0.082	2	115.2587	9.237	14	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:N-3:O-1:	S-4:C-4:C-4:	C(CC[6a]HH)(CNO)(NCS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(CNO)(NCS)(H)	C(CCHN)(NCH)(O)	N(SC[6a]OO)(CCCH)(CCHH)	113.9270	0.000	1	113.9270	0.000	1	113.9270	0.000	1	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:1:	4:4:4:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:H-1:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(CC[5]HN)(CC[5]C)(H)	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	C(CC[5]HN)(CC[5]C)(H)	N(CC[5]CH)(CH3)2	109.0305	0.206	2	109.0305	0.042	2	109.0305	0.042	2	114.1340	12.146	24	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:3:4:	4:4:1:	C[5]-4:C-3:N-3:H-1:	C-4:C-3:C-4:	C-4:C-4:H-1:	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	N(CC[6a]CH)(CC[5]CH)(H)	111.5210	0.000	1	111.5210	0.000	1	111.5210	0.000	1	111.5210	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:1:	4:4:1:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:C-4:H-1:	C-4:C-4:C-4:	C(CHHO)(CCH)(NCC)(H)	C(CCCH)(CCHN)(H)	N(CC[6a]HH)(CCCH)(CH3)	C(CHHO)(CCH)(NCC)(H)	C(CCCH)(CCHN)(H)	N(CC[6a]HH)(CCCH)(CH3)	112.2800	0.000	2	112.2800	0.000	2	112.2800	0.000	2	112.2800	0.000	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:2:	4:4:1:	4:4:1:	C-4:C-3:N-3:C-2:	C-4:C-4:O-1:	C-4:S-4:H-1:	C(CCHO)(CCO)(NHS)(CC)	C(CCCN)(CH3)(O)	N(CC3)(SO3)(H)	C(CCHO)(CCO)(NHS)(CC)	C(CCCN)(CH3)(O)	N(CC3)(SO3)(H)	104.5210	0.000	1	104.5210	0.000	1	104.5210	0.000	1	104.5210	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:3:	4:2:1:	4:1:1:	C-4:C-3:C-3:N-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[5a]C[6a]H)(COO)2(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	C(CC[5a]C[6a]H)(COO)2(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	108.9333	1.078	4	108.9333	1.161	4	108.9333	1.161	4	108.9333	1.161	4	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:3:3:	4:2:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C-4:O-2:O-1:	C-4:C[6a]-3:H-1:	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6,6]C[6a]N)(OC)(O)	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C(CC[6,6]C[6a]N)(OC)(O)	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	107.9600	0.000	1	107.9600	0.000	1	107.9600	0.000	1	107.9600	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:3:4:3:	4:2:1:	3:4:1:	C-4:N-3:C-4:C-3:	C-4:O-2:O-1:	C[6a]-3:C-4:H-1:	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC3)(H)	C(CC[6a]HO)(NC[6a]H)(CCHH)(COO)	C(CCCN)(OC)(O)	N(C[6a]C[6a]2)(CC3)(H)	107.4330	0.000	1	107.4330	0.000	1	107.4330	0.000	1	107.4330	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	2:4:1:	4:4:1:	C-4:C-4:C-3:N-3:	N-2:C-4:O-1:	S-4:C-4:H-1:	C(CH3)2(CNO)(NHS)	C(NC[6a])(CCCN)(O)	N(SCOO)(CC3)(H)	C(CH3)2(CNO)(NHS)	C(NC[6a])(CCCN)(O)	N(SCOO)(CC3)(H)	108.9120	0.000	1	108.9120	0.000	1	108.9120	0.000	1	110.1395	3.014	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	2:4:1:	4:4:1:	C-4:C-4:C-3:N-3:	O-2:C-4:O-1:	S-4:C-4:H-1:	C(CH3)2(COO)(NHS)	C(ON[5])(CCCN)(O)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	C(ON[5])(CCCN)(O)	N(SC[6a]OO)(CC3)(H)	111.3670	0.000	1	111.3670	0.000	1	111.3670	0.000	1	110.1395	3.014	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	3:4:1:	4:1:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:H-1:H-1:	C(CH3)2(CNO)(NHH)	C(NC[6a]H)(CCCN)(O)	N(CC3)(H)2	C(CH3)2(CNO)(NHH)	C(NC[6a]H)(CCCN)(O)	N(CC3)(H)2	109.8745	0.033	2	109.8745	0.001	2	109.8745	0.001	2	109.8745	0.001	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	3:4:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-3:C-4:H-1:	C-4:S-3:H-1:	C(CHHN)(CF3)(CCH)(NHS)	C(CC[6a]H)(CCCN)(H)	N(CC3)(SCO)(H)	C(CHHN)(CF3)(CCH)(NHS)	C(CC[6a]H)(CCCN)(H)	N(CC3)(SCO)(H)	110.9560	0.709	2	110.9560	0.502	2	110.9560	0.502	2	110.9560	0.502	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	3:4:1:	4:4:1:	C-4:C-4:C-3:N-3:	N-3:C-4:O-1:	C-4:C-4:H-1:	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CCHH)(CC3)(H)	C(CH3)2(CNO)(NCH)	C(NC[6a]H)(CCCN)(O)	N(CCHH)(CC3)(H)	109.3070	0.223	2	109.3070	0.050	2	109.3070	0.050	2	109.3070	0.050	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:1:1:	4:4:2:	C-4:C-4:C-3:N-3:	C-4:H-1:H-1:	P-4:C-4:S-2:	C(CH3)2(CHH)(NPS)	C(CCCN)(H)2	N(PC[6a]NO)(CC3)(SS)	C(CH3)2(CHH)(NPS)	C(CCCN)(H)2	N(PC[6a]NO)(CC3)(SS)	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	3:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	N-3:C-4:H-1:	C(CH3)2(COO)(NHN)	C(CCCN)(OC)(O)	N(NC[6a]H)(CC3)(H)	C(CH3)2(COO)(NHN)	C(CCCN)(OC)(O)	N(NC[6a]H)(CC3)(H)	111.1840	0.000	1	111.1840	0.000	1	111.1840	0.000	1	111.1840	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CCCH)(CHHO)(COO)(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	C(CCCH)(CHHO)(COO)(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	110.8785	0.117	2	110.8785	0.014	2	109.2016	4.233	5	109.2016	4.233	5	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CCHH)(CF3)(COO)(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	C(CCHH)(CF3)(COO)(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	106.7360	0.000	1	106.7360	0.000	1	109.2016	4.233	5	109.2016	4.233	5	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:H-1:H-1:	C(CC[6a]CH)(CF3)(COO)(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	C(CC[6a]CH)(CF3)(COO)(NHH)	C(CCCN)(OC)(O)	N(CC3)(H)2	108.7575	2.196	2	108.7575	4.821	2	109.2016	4.233	5	109.2016	4.233	5	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CH3)2(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	108.2060	0.000	1	108.2060	0.000	1	108.0135	0.074	2	108.0135	0.074	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-3:H-1:	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	C(CSiHH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC3)(CCO)(H)	107.8210	0.000	1	107.8210	0.000	1	108.0135	0.074	2	108.0135	0.074	2	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CC[6a]HH)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(H)	104.5720	0.000	1	104.5720	0.000	1	107.6630	9.215	4	109.3612	7.960	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(H)	C(CC[6a]CH)(CH3)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(H)	111.3470	0.000	1	111.3470	0.000	1	107.6630	9.215	4	109.3612	7.960	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:H-1:	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(H)	C(CC[6a]HH)(CC[6a]HN)(COO)(NCH)	C(CCCN)(OC)(O)	N(CC[6a]HH)(CC3)(H)	107.3665	2.084	2	107.3665	4.342	2	107.6630	9.215	4	109.3612	7.960	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(CH3)2(COO)(NHS)	C(CCCN)(OC)(O)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(COO)(NHS)	C(CCCN)(OC)(O)	N(SC[6a]OO)(CC3)(H)	111.6560	0.308	3	111.6560	0.095	3	111.6560	0.095	3	109.3612	7.960	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C[5]-4:C-4:C-3:N-3:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C(CC[5]CN)(OC)(O)	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C(CC[5]CN)(OC)(O)	N(SC[6a]OO)(CC[5]CC)(H)	107.2530	0.000	1	107.2530	0.000	1	109.3155	8.508	2	109.3612	7.960	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:1:	C[5]-4:C-4:C-3:N-3:	C-4:O-2:O-1:	S-4:C-4:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C(CC[5]CN)(OC)(O)	N(SC[6a]OO)(CC[5]CC)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C(CC[5]CN)(OC)(O)	N(SC[6a]OO)(CC[5]CC)(H)	111.3780	0.000	1	111.3780	0.000	1	109.3155	8.508	2	109.3612	7.960	9	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:2:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:O-2:	C(CH3)2(COO)(NCO)	C(CCCN)(OH)(O)	N(CCHP)(CC3)(OC)	C(CH3)2(COO)(NCO)	C(CCCN)(OH)(O)	N(CCHP)(CC3)(OC)	105.6670	0.000	1	105.6670	0.000	1	105.6670	0.000	1	105.6670	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:4:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	C-4:C-4:C-4:	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(CCCN)(OC)(O)	N(CC[6a]HH)2(CC3)	C(CC[6a]HH)(CCHH)(COO)(NCC)	C(CCCN)(OC)(O)	N(CC[6a]HH)2(CC3)	111.3200	0.000	2	111.3200	0.000	2	111.3200	0.000	2	109.9700	5.467	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:2:1:	4:4:4:	C-4:C-4:C-3:N-3:	C-4:O-2:O-1:	S-4:C-4:C-4:	C(CH3)2(COO)(NCS)	C(CCCN)(OC)(O)	N(SC[6a]OO)(CC3)(CH3)	C(CH3)2(COO)(NCS)	C(CCCN)(OC)(O)	N(SC[6a]OO)(CC3)(CH3)	107.2700	0.000	1	107.2700	0.000	1	107.2700	0.000	1	109.9700	5.467	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:3:1:	4:1:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:H-1:H-1:	C(CCCH)(CH3)(CNO)(NHH)	C(CCCN)(NHH)(O)	N(CC3)(H)2	C(CCCH)(CH3)(CNO)(NHH)	C(CCCN)(NHH)(O)	N(CC3)(H)2	109.7370	0.000	1	109.7370	0.000	1	109.7370	0.000	1	109.7370	0.000	1	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:C-3:H-1:	C-4:S-3:H-1:	C(CCHH)2(CCH)(NHS)	C(CCCN)(CCH)(H)	N(CC3)(SCO)(H)	C(CCHH)2(CCH)(NHS)	C(CCCN)(CCH)(H)	N(CC3)(SCO)(H)	112.1670	0.000	1	112.1670	0.000	1	112.1670	0.000	1	113.9397	16.270	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NCH)(O)	N(CC3)(CCO)(H)	118.5560	0.000	1	118.5560	0.000	1	114.8260	27.826	2	113.9397	16.270	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:3:1:	4:3:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	C-4:C-3:H-1:	C(CH3)2(CNO)(NCH)	C(CCCN)(NHH)(O)	N(CC3)(CCO)(H)	C(CH3)2(CNO)(NCH)	C(CCCN)(NHH)(O)	N(CC3)(CCO)(H)	111.0960	0.000	1	111.0960	0.000	1	114.8260	27.826	2	113.9397	16.270	3	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:3:1:	4:4:1:	C-4:C-4:C-3:N-3:	C-4:N-3:O-1:	S-4:C-4:H-1:	C(CH3)2(CNO)(NHS)	C(CCCN)(NCH)(O)	N(SC[6a]OO)(CC3)(H)	C(CH3)2(CNO)(NHS)	C(CCCN)(NCH)(O)	N(SC[6a]OO)(CC3)(H)	109.2367	1.623	7	109.2367	2.633	7	109.2367	2.633	7	109.2367	2.633	7	112.0859	7.222	838	112.0859	7.222	838
490	930	956	0:SP3_SP2_SP3	C	C	N	4:4:3:3:	4:4:2:	4:2:1:	C-4:C-4:C-3:N-3:	C-4:C-4:N-2:	C-4:O-2:H-1:	C(CH3)2(CCN)(NHO)	C(CCCN)(CH3)(NO)	N(CC3)(OC)(H)	C(CH3)2(CCN)(NHO)	C(CCCN)(CH3)(NO)	N(CC3)(OC)(H)	107.2620	0.000	1	107.2620	0.000	1	107.2620	0.000	1	107.2620	0.000	1	112.0859	7.222	838	112.0859	7.222	838